SimRNA (c) 2009-2024 Genesilico, ver. 3.33
Replica Exchange Monte Carlo Method is SWITCHED ON
8 replicas were ordered
.reading parameteres
setting random seed = 1
initiating replica nr: 1
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/5bj0-ed1b5aa5/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/5bj0-ed1b5aa5/inputs/seq.fa: 2
curr_seq: _GGCGCGAGGAAGGAGGUCUGAGGAGGUCACUGCGCC_
curr_seq: _GGCGCGAGGAAGGAGGUCUGAGGAGGUCACUGCGCC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GGCGCGAGGAAGGAGGUCUGAGGAGGUCACUGCGCC
chainId: B, chainSeq: GGCGCGAGGAAGGAGGUCUGAGGAGGUCACUGCGCC
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 36 nucleotides
chain B contains 36 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: 370
n_atoms_counter: 370
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _((((((..((................))..))))))_
chain: 2: _((((((..((................))..))))))_
nucl1: 9, chain1: 0, <---> nucl2: 26, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 26
nucl1: 8, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 27
nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30
nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31
nucl1: 3, chain1: 0, <---> nucl2: 32, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 32
nucl1: 2, chain1: 0, <---> nucl2: 33, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 33
nucl1: 1, chain1: 0, <---> nucl2: 34, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 34
nucl1: 0, chain1: 0, <---> nucl2: 35, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 35
nucl1: 9, chain1: 1, <---> nucl2: 26, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 46, chainIndex_2: 1, nuclIndex_2: 63
nucl1: 8, chain1: 1, <---> nucl2: 27, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 45, chainIndex_2: 1, nuclIndex_2: 64
nucl1: 5, chain1: 1, <---> nucl2: 30, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 42, chainIndex_2: 1, nuclIndex_2: 67
nucl1: 4, chain1: 1, <---> nucl2: 31, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 41, chainIndex_2: 1, nuclIndex_2: 68
nucl1: 3, chain1: 1, <---> nucl2: 32, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 40, chainIndex_2: 1, nuclIndex_2: 69
nucl1: 2, chain1: 1, <---> nucl2: 33, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 39, chainIndex_2: 1, nuclIndex_2: 70
nucl1: 1, chain1: 1, <---> nucl2: 34, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 38, chainIndex_2: 1, nuclIndex_2: 71
nucl1: 0, chain1: 1, <---> nucl2: 35, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 37, chainIndex_2: 1, nuclIndex_2: 72
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 72.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 72.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 800000
trajectory write in every 1600 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/5bj0-ed1b5aa5/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/5bj0-ed1b5aa5/inputs/seq.fa: 2
curr_seq: _GGCGCGAGGAAGGAGGUCUGAGGAGGUCACUGCGCC_
curr_seq: _GGCGCGAGGAAGGAGGUCUGAGGAGGUCACUGCGCC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GGCGCGAGGAAGGAGGUCUGAGGAGGUCACUGCGCC
chainId: B, chainSeq: GGCGCGAGGAAGGAGGUCUGAGGAGGUCACUGCGCC
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 36 nucleotides
chain B contains 36 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: 370
n_atoms_counter: 370
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _((((((..((................))..))))))_
chain: 2: _((((((..((................))..))))))_
nucl1: 9, chain1: 0, <---> nucl2: 26, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 26
nucl1: 8, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 27
nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30
nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31
nucl1: 3, chain1: 0, <---> nucl2: 32, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 32
nucl1: 2, chain1: 0, <---> nucl2: 33, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 33
nucl1: 1, chain1: 0, <---> nucl2: 34, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 34
nucl1: 0, chain1: 0, <---> nucl2: 35, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 35
nucl1: 9, chain1: 1, <---> nucl2: 26, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 46, chainIndex_2: 1, nuclIndex_2: 63
nucl1: 8, chain1: 1, <---> nucl2: 27, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 45, chainIndex_2: 1, nuclIndex_2: 64
nucl1: 5, chain1: 1, <---> nucl2: 30, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 42, chainIndex_2: 1, nuclIndex_2: 67
nucl1: 4, chain1: 1, <---> nucl2: 31, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 41, chainIndex_2: 1, nuclIndex_2: 68
nucl1: 3, chain1: 1, <---> nucl2: 32, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 40, chainIndex_2: 1, nuclIndex_2: 69
nucl1: 2, chain1: 1, <---> nucl2: 33, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 39, chainIndex_2: 1, nuclIndex_2: 70
nucl1: 1, chain1: 1, <---> nucl2: 34, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 38, chainIndex_2: 1, nuclIndex_2: 71
nucl1: 0, chain1: 1, <---> nucl2: 35, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 37, chainIndex_2: 1, nuclIndex_2: 72
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 72.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 72.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 800000
trajectory write in every 1600 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 0.964
successfully initiated
initiating replica nr: 3
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/5bj0-ed1b5aa5/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/5bj0-ed1b5aa5/inputs/seq.fa: 2
curr_seq: _GGCGCGAGGAAGGAGGUCUGAGGAGGUCACUGCGCC_
curr_seq: _GGCGCGAGGAAGGAGGUCUGAGGAGGUCACUGCGCC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GGCGCGAGGAAGGAGGUCUGAGGAGGUCACUGCGCC
chainId: B, chainSeq: GGCGCGAGGAAGGAGGUCUGAGGAGGUCACUGCGCC
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 36 nucleotides
chain B contains 36 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: 370
n_atoms_counter: 370
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _((((((..((................))..))))))_
chain: 2: _((((((..((................))..))))))_
nucl1: 9, chain1: 0, <---> nucl2: 26, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 26
nucl1: 8, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 27
nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30
nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31
nucl1: 3, chain1: 0, <---> nucl2: 32, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 32
nucl1: 2, chain1: 0, <---> nucl2: 33, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 33
nucl1: 1, chain1: 0, <---> nucl2: 34, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 34
nucl1: 0, chain1: 0, <---> nucl2: 35, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 35
nucl1: 9, chain1: 1, <---> nucl2: 26, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 46, chainIndex_2: 1, nuclIndex_2: 63
nucl1: 8, chain1: 1, <---> nucl2: 27, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 45, chainIndex_2: 1, nuclIndex_2: 64
nucl1: 5, chain1: 1, <---> nucl2: 30, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 42, chainIndex_2: 1, nuclIndex_2: 67
nucl1: 4, chain1: 1, <---> nucl2: 31, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 41, chainIndex_2: 1, nuclIndex_2: 68
nucl1: 3, chain1: 1, <---> nucl2: 32, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 40, chainIndex_2: 1, nuclIndex_2: 69
nucl1: 2, chain1: 1, <---> nucl2: 33, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 39, chainIndex_2: 1, nuclIndex_2: 70
nucl1: 1, chain1: 1, <---> nucl2: 34, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 38, chainIndex_2: 1, nuclIndex_2: 71
nucl1: 0, chain1: 1, <---> nucl2: 35, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 37, chainIndex_2: 1, nuclIndex_2: 72
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 72.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 72.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 800000
trajectory write in every 1600 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.029
successfully initiated
initiating replica nr: 4
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/5bj0-ed1b5aa5/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/5bj0-ed1b5aa5/inputs/seq.fa: 2
curr_seq: _GGCGCGAGGAAGGAGGUCUGAGGAGGUCACUGCGCC_
curr_seq: _GGCGCGAGGAAGGAGGUCUGAGGAGGUCACUGCGCC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GGCGCGAGGAAGGAGGUCUGAGGAGGUCACUGCGCC
chainId: B, chainSeq: GGCGCGAGGAAGGAGGUCUGAGGAGGUCACUGCGCC
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 36 nucleotides
chain B contains 36 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: 370
n_atoms_counter: 370
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _((((((..((................))..))))))_
chain: 2: _((((((..((................))..))))))_
nucl1: 9, chain1: 0, <---> nucl2: 26, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 26
nucl1: 8, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 27
nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30
nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31
nucl1: 3, chain1: 0, <---> nucl2: 32, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 32
nucl1: 2, chain1: 0, <---> nucl2: 33, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 33
nucl1: 1, chain1: 0, <---> nucl2: 34, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 34
nucl1: 0, chain1: 0, <---> nucl2: 35, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 35
nucl1: 9, chain1: 1, <---> nucl2: 26, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 46, chainIndex_2: 1, nuclIndex_2: 63
nucl1: 8, chain1: 1, <---> nucl2: 27, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 45, chainIndex_2: 1, nuclIndex_2: 64
nucl1: 5, chain1: 1, <---> nucl2: 30, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 42, chainIndex_2: 1, nuclIndex_2: 67
nucl1: 4, chain1: 1, <---> nucl2: 31, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 41, chainIndex_2: 1, nuclIndex_2: 68
nucl1: 3, chain1: 1, <---> nucl2: 32, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 40, chainIndex_2: 1, nuclIndex_2: 69
nucl1: 2, chain1: 1, <---> nucl2: 33, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 39, chainIndex_2: 1, nuclIndex_2: 70
nucl1: 1, chain1: 1, <---> nucl2: 34, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 38, chainIndex_2: 1, nuclIndex_2: 71
nucl1: 0, chain1: 1, <---> nucl2: 35, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 37, chainIndex_2: 1, nuclIndex_2: 72
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 72.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 72.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 800000
trajectory write in every 1600 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.093
successfully initiated
initiating replica nr: 5
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/5bj0-ed1b5aa5/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/5bj0-ed1b5aa5/inputs/seq.fa: 2
curr_seq: _GGCGCGAGGAAGGAGGUCUGAGGAGGUCACUGCGCC_
curr_seq: _GGCGCGAGGAAGGAGGUCUGAGGAGGUCACUGCGCC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GGCGCGAGGAAGGAGGUCUGAGGAGGUCACUGCGCC
chainId: B, chainSeq: GGCGCGAGGAAGGAGGUCUGAGGAGGUCACUGCGCC
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 36 nucleotides
chain B contains 36 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: 370
n_atoms_counter: 370
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _((((((..((................))..))))))_
chain: 2: _((((((..((................))..))))))_
nucl1: 9, chain1: 0, <---> nucl2: 26, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 26
nucl1: 8, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 27
nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30
nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31
nucl1: 3, chain1: 0, <---> nucl2: 32, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 32
nucl1: 2, chain1: 0, <---> nucl2: 33, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 33
nucl1: 1, chain1: 0, <---> nucl2: 34, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 34
nucl1: 0, chain1: 0, <---> nucl2: 35, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 35
nucl1: 9, chain1: 1, <---> nucl2: 26, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 46, chainIndex_2: 1, nuclIndex_2: 63
nucl1: 8, chain1: 1, <---> nucl2: 27, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 45, chainIndex_2: 1, nuclIndex_2: 64
nucl1: 5, chain1: 1, <---> nucl2: 30, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 42, chainIndex_2: 1, nuclIndex_2: 67
nucl1: 4, chain1: 1, <---> nucl2: 31, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 41, chainIndex_2: 1, nuclIndex_2: 68
nucl1: 3, chain1: 1, <---> nucl2: 32, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 40, chainIndex_2: 1, nuclIndex_2: 69
nucl1: 2, chain1: 1, <---> nucl2: 33, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 39, chainIndex_2: 1, nuclIndex_2: 70
nucl1: 1, chain1: 1, <---> nucl2: 34, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 38, chainIndex_2: 1, nuclIndex_2: 71
nucl1: 0, chain1: 1, <---> nucl2: 35, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 37, chainIndex_2: 1, nuclIndex_2: 72
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 72.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 72.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 800000
trajectory write in every 1600 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.157
successfully initiated
initiating replica nr: 6
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/5bj0-ed1b5aa5/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/5bj0-ed1b5aa5/inputs/seq.fa: 2
curr_seq: _GGCGCGAGGAAGGAGGUCUGAGGAGGUCACUGCGCC_
curr_seq: _GGCGCGAGGAAGGAGGUCUGAGGAGGUCACUGCGCC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GGCGCGAGGAAGGAGGUCUGAGGAGGUCACUGCGCC
chainId: B, chainSeq: GGCGCGAGGAAGGAGGUCUGAGGAGGUCACUGCGCC
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 36 nucleotides
chain B contains 36 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: 370
n_atoms_counter: 370
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _((((((..((................))..))))))_
chain: 2: _((((((..((................))..))))))_
nucl1: 9, chain1: 0, <---> nucl2: 26, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 26
nucl1: 8, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 27
nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30
nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31
nucl1: 3, chain1: 0, <---> nucl2: 32, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 32
nucl1: 2, chain1: 0, <---> nucl2: 33, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 33
nucl1: 1, chain1: 0, <---> nucl2: 34, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 34
nucl1: 0, chain1: 0, <---> nucl2: 35, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 35
nucl1: 9, chain1: 1, <---> nucl2: 26, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 46, chainIndex_2: 1, nuclIndex_2: 63
nucl1: 8, chain1: 1, <---> nucl2: 27, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 45, chainIndex_2: 1, nuclIndex_2: 64
nucl1: 5, chain1: 1, <---> nucl2: 30, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 42, chainIndex_2: 1, nuclIndex_2: 67
nucl1: 4, chain1: 1, <---> nucl2: 31, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 41, chainIndex_2: 1, nuclIndex_2: 68
nucl1: 3, chain1: 1, <---> nucl2: 32, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 40, chainIndex_2: 1, nuclIndex_2: 69
nucl1: 2, chain1: 1, <---> nucl2: 33, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 39, chainIndex_2: 1, nuclIndex_2: 70
nucl1: 1, chain1: 1, <---> nucl2: 34, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 38, chainIndex_2: 1, nuclIndex_2: 71
nucl1: 0, chain1: 1, <---> nucl2: 35, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 37, chainIndex_2: 1, nuclIndex_2: 72
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 72.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 72.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 800000
trajectory write in every 1600 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.221
successfully initiated
initiating replica nr: 7
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/5bj0-ed1b5aa5/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/5bj0-ed1b5aa5/inputs/seq.fa: 2
curr_seq: _GGCGCGAGGAAGGAGGUCUGAGGAGGUCACUGCGCC_
curr_seq: _GGCGCGAGGAAGGAGGUCUGAGGAGGUCACUGCGCC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GGCGCGAGGAAGGAGGUCUGAGGAGGUCACUGCGCC
chainId: B, chainSeq: GGCGCGAGGAAGGAGGUCUGAGGAGGUCACUGCGCC
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 36 nucleotides
chain B contains 36 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: 370
n_atoms_counter: 370
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _((((((..((................))..))))))_
chain: 2: _((((((..((................))..))))))_
nucl1: 9, chain1: 0, <---> nucl2: 26, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 26
nucl1: 8, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 27
nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30
nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31
nucl1: 3, chain1: 0, <---> nucl2: 32, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 32
nucl1: 2, chain1: 0, <---> nucl2: 33, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 33
nucl1: 1, chain1: 0, <---> nucl2: 34, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 34
nucl1: 0, chain1: 0, <---> nucl2: 35, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 35
nucl1: 9, chain1: 1, <---> nucl2: 26, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 46, chainIndex_2: 1, nuclIndex_2: 63
nucl1: 8, chain1: 1, <---> nucl2: 27, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 45, chainIndex_2: 1, nuclIndex_2: 64
nucl1: 5, chain1: 1, <---> nucl2: 30, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 42, chainIndex_2: 1, nuclIndex_2: 67
nucl1: 4, chain1: 1, <---> nucl2: 31, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 41, chainIndex_2: 1, nuclIndex_2: 68
nucl1: 3, chain1: 1, <---> nucl2: 32, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 40, chainIndex_2: 1, nuclIndex_2: 69
nucl1: 2, chain1: 1, <---> nucl2: 33, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 39, chainIndex_2: 1, nuclIndex_2: 70
nucl1: 1, chain1: 1, <---> nucl2: 34, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 38, chainIndex_2: 1, nuclIndex_2: 71
nucl1: 0, chain1: 1, <---> nucl2: 35, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 37, chainIndex_2: 1, nuclIndex_2: 72
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 72.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 72.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 800000
trajectory write in every 1600 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.286
successfully initiated
initiating replica nr: 8
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/5bj0-ed1b5aa5/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/5bj0-ed1b5aa5/inputs/seq.fa: 2
curr_seq: _GGCGCGAGGAAGGAGGUCUGAGGAGGUCACUGCGCC_
curr_seq: _GGCGCGAGGAAGGAGGUCUGAGGAGGUCACUGCGCC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GGCGCGAGGAAGGAGGUCUGAGGAGGUCACUGCGCC
chainId: B, chainSeq: GGCGCGAGGAAGGAGGUCUGAGGAGGUCACUGCGCC
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 36 nucleotides
chain B contains 36 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: 370
n_atoms_counter: 370
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _((((((..((................))..))))))_
chain: 2: _((((((..((................))..))))))_
nucl1: 9, chain1: 0, <---> nucl2: 26, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 26
nucl1: 8, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 27
nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30
nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31
nucl1: 3, chain1: 0, <---> nucl2: 32, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 32
nucl1: 2, chain1: 0, <---> nucl2: 33, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 33
nucl1: 1, chain1: 0, <---> nucl2: 34, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 34
nucl1: 0, chain1: 0, <---> nucl2: 35, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 35
nucl1: 9, chain1: 1, <---> nucl2: 26, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 46, chainIndex_2: 1, nuclIndex_2: 63
nucl1: 8, chain1: 1, <---> nucl2: 27, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 45, chainIndex_2: 1, nuclIndex_2: 64
nucl1: 5, chain1: 1, <---> nucl2: 30, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 42, chainIndex_2: 1, nuclIndex_2: 67
nucl1: 4, chain1: 1, <---> nucl2: 31, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 41, chainIndex_2: 1, nuclIndex_2: 68
nucl1: 3, chain1: 1, <---> nucl2: 32, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 40, chainIndex_2: 1, nuclIndex_2: 69
nucl1: 2, chain1: 1, <---> nucl2: 33, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 39, chainIndex_2: 1, nuclIndex_2: 70
nucl1: 1, chain1: 1, <---> nucl2: 34, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 38, chainIndex_2: 1, nuclIndex_2: 71
nucl1: 0, chain1: 1, <---> nucl2: 35, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 37, chainIndex_2: 1, nuclIndex_2: 72
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 72.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 72.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 800000
trajectory write in every 1600 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: 8
==================================
temp. level: 1, replica: 1
=====================================
Write number: 1
Temperature: 0.900000
Total energy: 1061.658826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 1061.658826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.700884 (E_RNA)
where:
Base-Base interactions energy: -7.730
where: short stacking energy: -7.730
Base-Backbone interact. energy: -0.000
local terms energy: -280.970968
where:
bonds (distance) C4'-P energy: -69.954
bonds (distance) P-C4' energy: -66.204
flat angles C4'-P-C4' energy: -52.864
flat angles P-C4'-P energy: -60.471
tors. eta vs tors. theta energy: -31.478
Dist. restrs. and SS energy: 1350.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 1
Temperature: 0.964286
Total energy: 1061.658826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 1061.658826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.700884 (E_RNA)
where:
Base-Base interactions energy: -7.730
where: short stacking energy: -7.730
Base-Backbone interact. energy: -0.000
local terms energy: -280.970968
where:
bonds (distance) C4'-P energy: -69.954
bonds (distance) P-C4' energy: -66.204
flat angles C4'-P-C4' energy: -52.864
flat angles P-C4'-P energy: -60.471
tors. eta vs tors. theta energy: -31.478
Dist. restrs. and SS energy: 1350.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 1
Temperature: 1.028571
Total energy: 1061.658826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 1061.658826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.700884 (E_RNA)
where:
Base-Base interactions energy: -7.730
where: short stacking energy: -7.730
Base-Backbone interact. energy: -0.000
local terms energy: -280.970968
where:
bonds (distance) C4'-P energy: -69.954
bonds (distance) P-C4' energy: -66.204
flat angles C4'-P-C4' energy: -52.864
flat angles P-C4'-P energy: -60.471
tors. eta vs tors. theta energy: -31.478
Dist. restrs. and SS energy: 1350.360 (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: 4
=====================================
Write number: 1
Temperature: 1.092857
Total energy: 1061.658826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 1061.658826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.700884 (E_RNA)
where:
Base-Base interactions energy: -7.730
where: short stacking energy: -7.730
Base-Backbone interact. energy: -0.000
local terms energy: -280.970968
where:
bonds (distance) C4'-P energy: -69.954
bonds (distance) P-C4' energy: -66.204
flat angles C4'-P-C4' energy: -52.864
flat angles P-C4'-P energy: -60.471
tors. eta vs tors. theta energy: -31.478
Dist. restrs. and SS energy: 1350.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 1
Temperature: 1.157143
Total energy: 1061.658826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 1061.658826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.700884 (E_RNA)
where:
Base-Base interactions energy: -7.730
where: short stacking energy: -7.730
Base-Backbone interact. energy: -0.000
local terms energy: -280.970968
where:
bonds (distance) C4'-P energy: -69.954
bonds (distance) P-C4' energy: -66.204
flat angles C4'-P-C4' energy: -52.864
flat angles P-C4'-P energy: -60.471
tors. eta vs tors. theta energy: -31.478
Dist. restrs. and SS energy: 1350.360 (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: 6
=====================================
Write number: 1
Temperature: 1.221429
Total energy: 1061.658826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 1061.658826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.700884 (E_RNA)
where:
Base-Base interactions energy: -7.730
where: short stacking energy: -7.730
Base-Backbone interact. energy: -0.000
local terms energy: -280.970968
where:
bonds (distance) C4'-P energy: -69.954
bonds (distance) P-C4' energy: -66.204
flat angles C4'-P-C4' energy: -52.864
flat angles P-C4'-P energy: -60.471
tors. eta vs tors. theta energy: -31.478
Dist. restrs. and SS energy: 1350.360 (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: 1
Temperature: 1.285714
Total energy: 1061.658826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 1061.658826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.700884 (E_RNA)
where:
Base-Base interactions energy: -7.730
where: short stacking energy: -7.730
Base-Backbone interact. energy: -0.000
local terms energy: -280.970968
where:
bonds (distance) C4'-P energy: -69.954
bonds (distance) P-C4' energy: -66.204
flat angles C4'-P-C4' energy: -52.864
flat angles P-C4'-P energy: -60.471
tors. eta vs tors. theta energy: -31.478
Dist. restrs. and SS energy: 1350.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 1
Temperature: 1.350000
Total energy: 1061.658826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 1061.658826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.700884 (E_RNA)
where:
Base-Base interactions energy: -7.730
where: short stacking energy: -7.730
Base-Backbone interact. energy: -0.000
local terms energy: -280.970968
where:
bonds (distance) C4'-P energy: -69.954
bonds (distance) P-C4' energy: -66.204
flat angles C4'-P-C4' energy: -52.864
flat angles P-C4'-P energy: -60.471
tors. eta vs tors. theta energy: -31.478
Dist. restrs. and SS energy: 1350.360 (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: 1
=====================================
Write number: 2
Temperature: 0.900000
Total energy: 650.914142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 650.914142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.027964 (E_RNA)
where:
Base-Base interactions energy: -160.468
where: short stacking energy: -159.661
Base-Backbone interact. energy: -0.233
local terms energy: -217.326502
where:
bonds (distance) C4'-P energy: -44.928
bonds (distance) P-C4' energy: -54.279
flat angles C4'-P-C4' energy: -53.172
flat angles P-C4'-P energy: -34.308
tors. eta vs tors. theta energy: -30.639
Dist. restrs. and SS energy: 1028.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 2
Temperature: 0.964286
Total energy: 644.771243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 644.771243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.237506 (E_RNA)
where:
Base-Base interactions energy: -138.928
where: short stacking energy: -136.126
Base-Backbone interact. energy: -0.027
local terms energy: -199.295986
where:
bonds (distance) C4'-P energy: -52.285
bonds (distance) P-C4' energy: -46.385
flat angles C4'-P-C4' energy: -40.219
flat angles P-C4'-P energy: -30.415
tors. eta vs tors. theta energy: -29.992
Dist. restrs. and SS energy: 983.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 2
Temperature: 1.028571
Total energy: 630.034176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 630.034176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.036711 (E_RNA)
where:
Base-Base interactions energy: -156.152
where: short stacking energy: -154.267
Base-Backbone interact. energy: -0.069
local terms energy: -184.815415
where:
bonds (distance) C4'-P energy: -39.933
bonds (distance) P-C4' energy: -41.634
flat angles C4'-P-C4' energy: -47.876
flat angles P-C4'-P energy: -26.983
tors. eta vs tors. theta energy: -28.389
Dist. restrs. and SS energy: 971.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 2
Temperature: 1.092857
Total energy: 661.285811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 661.285811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.810719 (E_RNA)
where:
Base-Base interactions energy: -111.518
where: short stacking energy: -111.518
Base-Backbone interact. energy: -0.016
local terms energy: -169.276624
where:
bonds (distance) C4'-P energy: -43.489
bonds (distance) P-C4' energy: -49.351
flat angles C4'-P-C4' energy: -40.028
flat angles P-C4'-P energy: -16.230
tors. eta vs tors. theta energy: -20.179
Dist. restrs. and SS energy: 942.097 (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: 5
=====================================
Write number: 2
Temperature: 1.157143
Total energy: 670.271156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 670.271156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.693839 (E_RNA)
where:
Base-Base interactions energy: -96.159
where: short stacking energy: -85.309
Base-Backbone interact. energy: 1.115
local terms energy: -155.650693
where:
bonds (distance) C4'-P energy: -38.038
bonds (distance) P-C4' energy: -40.344
flat angles C4'-P-C4' energy: -28.023
flat angles P-C4'-P energy: -23.762
tors. eta vs tors. theta energy: -25.483
Dist. restrs. and SS energy: 920.965 (S_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: 1.221429
Total energy: 684.297748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 684.297748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.418074 (E_RNA)
where:
Base-Base interactions energy: -94.858
where: short stacking energy: -90.224
Base-Backbone interact. energy: -0.199
local terms energy: -143.361132
where:
bonds (distance) C4'-P energy: -40.603
bonds (distance) P-C4' energy: -25.142
flat angles C4'-P-C4' energy: -47.354
flat angles P-C4'-P energy: -18.609
tors. eta vs tors. theta energy: -11.652
Dist. restrs. and SS energy: 922.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 2
Temperature: 1.285714
Total energy: 647.900288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 647.900288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.797786 (E_RNA)
where:
Base-Base interactions energy: -78.168
where: short stacking energy: -74.221
Base-Backbone interact. energy: -1.239
local terms energy: -143.390689
where:
bonds (distance) C4'-P energy: -37.128
bonds (distance) P-C4' energy: -40.445
flat angles C4'-P-C4' energy: -33.503
flat angles P-C4'-P energy: -29.060
tors. eta vs tors. theta energy: -3.255
Dist. restrs. and SS energy: 870.698 (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: 8
=====================================
Write number: 2
Temperature: 1.350000
Total energy: 713.770721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 713.770721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.656220 (E_RNA)
where:
Base-Base interactions energy: -53.448
where: short stacking energy: -53.448
Base-Backbone interact. energy: -1.228
local terms energy: -137.980525
where:
bonds (distance) C4'-P energy: -34.163
bonds (distance) P-C4' energy: -41.714
flat angles C4'-P-C4' energy: -26.361
flat angles P-C4'-P energy: -26.685
tors. eta vs tors. theta energy: -9.057
Dist. restrs. and SS energy: 906.427 (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: 3
Temperature: 0.900000
Total energy: 422.879578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 422.879578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.507857 (E_RNA)
where:
Base-Base interactions energy: -154.912
where: short stacking energy: -150.930
Base-Backbone interact. energy: -0.120
local terms energy: -193.476270
where:
bonds (distance) C4'-P energy: -47.287
bonds (distance) P-C4' energy: -44.315
flat angles C4'-P-C4' energy: -38.610
flat angles P-C4'-P energy: -31.447
tors. eta vs tors. theta energy: -31.817
Dist. restrs. and SS energy: 771.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 3
Temperature: 0.964286
Total energy: 401.003583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 401.003583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.944871 (E_RNA)
where:
Base-Base interactions energy: -147.553
where: short stacking energy: -138.410
Base-Backbone interact. energy: -0.071
local terms energy: -177.320517
where:
bonds (distance) C4'-P energy: -41.870
bonds (distance) P-C4' energy: -43.592
flat angles C4'-P-C4' energy: -41.699
flat angles P-C4'-P energy: -23.117
tors. eta vs tors. theta energy: -27.042
Dist. restrs. and SS energy: 725.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 3
Temperature: 1.028571
Total energy: 404.258292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 404.258292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.297423 (E_RNA)
where:
Base-Base interactions energy: -131.877
where: short stacking energy: -124.925
Base-Backbone interact. energy: -0.262
local terms energy: -170.157723
where:
bonds (distance) C4'-P energy: -38.430
bonds (distance) P-C4' energy: -40.001
flat angles C4'-P-C4' energy: -38.754
flat angles P-C4'-P energy: -24.741
tors. eta vs tors. theta energy: -28.232
Dist. restrs. and SS energy: 706.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 3
Temperature: 1.092857
Total energy: 378.259107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 378.259107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.753327 (E_RNA)
where:
Base-Base interactions energy: -118.292
where: short stacking energy: -112.088
Base-Backbone interact. energy: -1.371
local terms energy: -170.090987
where:
bonds (distance) C4'-P energy: -49.078
bonds (distance) P-C4' energy: -48.224
flat angles C4'-P-C4' energy: -40.592
flat angles P-C4'-P energy: -19.287
tors. eta vs tors. theta energy: -12.910
Dist. restrs. and SS energy: 668.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 3
Temperature: 1.157143
Total energy: 329.995395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 329.995395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.454979 (E_RNA)
where:
Base-Base interactions energy: -85.514
where: short stacking energy: -83.731
Base-Backbone interact. energy: -0.561
local terms energy: -159.379962
where:
bonds (distance) C4'-P energy: -33.222
bonds (distance) P-C4' energy: -45.327
flat angles C4'-P-C4' energy: -37.997
flat angles P-C4'-P energy: -31.520
tors. eta vs tors. theta energy: -11.315
Dist. restrs. and SS energy: 575.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 3
Temperature: 1.221429
Total energy: 355.479832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 355.479832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.191284 (E_RNA)
where:
Base-Base interactions energy: -78.100
where: short stacking energy: -77.485
Base-Backbone interact. energy: 2.109
local terms energy: -125.199725
where:
bonds (distance) C4'-P energy: -42.185
bonds (distance) P-C4' energy: -30.448
flat angles C4'-P-C4' energy: -27.149
flat angles P-C4'-P energy: -25.347
tors. eta vs tors. theta energy: -0.070
Dist. restrs. and SS energy: 556.671 (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: 6
=====================================
Write number: 3
Temperature: 1.285714
Total energy: 284.245569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 284.245569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.989292 (E_RNA)
where:
Base-Base interactions energy: -68.751
where: short stacking energy: -65.047
Base-Backbone interact. energy: 3.721
local terms energy: -138.959394
where:
bonds (distance) C4'-P energy: -44.622
bonds (distance) P-C4' energy: -38.275
flat angles C4'-P-C4' energy: -27.623
flat angles P-C4'-P energy: -27.978
tors. eta vs tors. theta energy: -0.462
Dist. restrs. and SS energy: 488.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 3
Temperature: 1.350000
Total energy: 316.296759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 316.296759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.115137 (E_RNA)
where:
Base-Base interactions energy: -50.194
where: short stacking energy: -48.557
Base-Backbone interact. energy: 2.093
local terms energy: -97.014535
where:
bonds (distance) C4'-P energy: -33.540
bonds (distance) P-C4' energy: -26.835
flat angles C4'-P-C4' energy: -29.958
flat angles P-C4'-P energy: -14.725
tors. eta vs tors. theta energy: 8.044
Dist. restrs. and SS energy: 461.412 (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: 3
=====================================
Write number: 4
Temperature: 0.900000
Total energy: 209.277074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 209.277074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.090005 (E_RNA)
where:
Base-Base interactions energy: -150.579
where: short stacking energy: -147.365
Base-Backbone interact. energy: -0.127
local terms energy: -209.383883
where:
bonds (distance) C4'-P energy: -44.163
bonds (distance) P-C4' energy: -46.023
flat angles C4'-P-C4' energy: -48.624
flat angles P-C4'-P energy: -37.271
tors. eta vs tors. theta energy: -33.303
Dist. restrs. and SS energy: 569.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 4
Temperature: 0.964286
Total energy: 244.729486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 244.729486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.036288 (E_RNA)
where:
Base-Base interactions energy: -151.819
where: short stacking energy: -139.671
Base-Backbone interact. energy: -1.908
local terms energy: -194.309396
where:
bonds (distance) C4'-P energy: -46.117
bonds (distance) P-C4' energy: -53.122
flat angles C4'-P-C4' energy: -43.408
flat angles P-C4'-P energy: -25.325
tors. eta vs tors. theta energy: -26.338
Dist. restrs. and SS energy: 592.766 (S_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: 4
Temperature: 1.028571
Total energy: 143.563918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 143.563918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.369218 (E_RNA)
where:
Base-Base interactions energy: -123.108
where: short stacking energy: -114.027
Base-Backbone interact. energy: 0.212
local terms energy: -173.473499
where:
bonds (distance) C4'-P energy: -48.553
bonds (distance) P-C4' energy: -43.627
flat angles C4'-P-C4' energy: -41.311
flat angles P-C4'-P energy: -27.899
tors. eta vs tors. theta energy: -12.084
Dist. restrs. and SS energy: 439.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 4
Temperature: 1.092857
Total energy: 139.551719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 139.551719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.104456 (E_RNA)
where:
Base-Base interactions energy: -155.167
where: short stacking energy: -146.471
Base-Backbone interact. energy: 0.225
local terms energy: -184.163039
where:
bonds (distance) C4'-P energy: -40.395
bonds (distance) P-C4' energy: -48.995
flat angles C4'-P-C4' energy: -38.348
flat angles P-C4'-P energy: -25.869
tors. eta vs tors. theta energy: -30.557
Dist. restrs. and SS energy: 478.656 (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: 4
=====================================
Write number: 4
Temperature: 1.157143
Total energy: 157.552213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 157.552213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.176130 (E_RNA)
where:
Base-Base interactions energy: -108.788
where: short stacking energy: -96.072
Base-Backbone interact. energy: -2.280
local terms energy: -142.108496
where:
bonds (distance) C4'-P energy: -34.181
bonds (distance) P-C4' energy: -34.894
flat angles C4'-P-C4' energy: -38.935
flat angles P-C4'-P energy: -23.913
tors. eta vs tors. theta energy: -10.185
Dist. restrs. and SS energy: 410.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 4
Temperature: 1.221429
Total energy: 104.076285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 104.076285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.685145 (E_RNA)
where:
Base-Base interactions energy: -75.897
where: short stacking energy: -75.897
Base-Backbone interact. energy: 1.811
local terms energy: -137.599117
where:
bonds (distance) C4'-P energy: -33.629
bonds (distance) P-C4' energy: -43.534
flat angles C4'-P-C4' energy: -44.267
flat angles P-C4'-P energy: -6.134
tors. eta vs tors. theta energy: -10.035
Dist. restrs. and SS energy: 315.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 4
Temperature: 1.285714
Total energy: 12.891289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 12.891289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.750176 (E_RNA)
where:
Base-Base interactions energy: -93.176
where: short stacking energy: -73.917
Base-Backbone interact. energy: 2.026
local terms energy: -126.599873
where:
bonds (distance) C4'-P energy: -36.276
bonds (distance) P-C4' energy: -41.507
flat angles C4'-P-C4' energy: -27.536
flat angles P-C4'-P energy: -18.864
tors. eta vs tors. theta energy: -2.417
Dist. restrs. and SS energy: 230.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 4
Temperature: 1.350000
Total energy: 141.163687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 141.163687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.517821 (E_RNA)
where:
Base-Base interactions energy: -69.847
where: short stacking energy: -43.609
Base-Backbone interact. energy: 3.155
local terms energy: -108.825874
where:
bonds (distance) C4'-P energy: -36.746
bonds (distance) P-C4' energy: -39.540
flat angles C4'-P-C4' energy: -32.425
flat angles P-C4'-P energy: -13.085
tors. eta vs tors. theta energy: 12.970
Dist. restrs. and SS energy: 316.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 5
Temperature: 0.900000
Total energy: 67.274884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 67.274884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.215968 (E_RNA)
where:
Base-Base interactions energy: -172.333
where: short stacking energy: -145.404
Base-Backbone interact. energy: 0.329
local terms energy: -184.211770
where:
bonds (distance) C4'-P energy: -45.195
bonds (distance) P-C4' energy: -48.660
flat angles C4'-P-C4' energy: -37.017
flat angles P-C4'-P energy: -28.710
tors. eta vs tors. theta energy: -24.630
Dist. restrs. and SS energy: 423.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 5
Temperature: 0.964286
Total energy: -51.376789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -51.376789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.992701 (E_RNA)
where:
Base-Base interactions energy: -180.062
where: short stacking energy: -142.769
Base-Backbone interact. energy: -0.398
local terms energy: -186.532525
where:
bonds (distance) C4'-P energy: -46.350
bonds (distance) P-C4' energy: -47.623
flat angles C4'-P-C4' energy: -39.191
flat angles P-C4'-P energy: -30.037
tors. eta vs tors. theta energy: -23.332
Dist. restrs. and SS energy: 315.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 5
Temperature: 1.028571
Total energy: 86.849394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 86.849394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.173453 (E_RNA)
where:
Base-Base interactions energy: -152.545
where: short stacking energy: -123.647
Base-Backbone interact. energy: -1.231
local terms energy: -168.397013
where:
bonds (distance) C4'-P energy: -40.233
bonds (distance) P-C4' energy: -39.021
flat angles C4'-P-C4' energy: -42.479
flat angles P-C4'-P energy: -24.600
tors. eta vs tors. theta energy: -22.065
Dist. restrs. and SS energy: 409.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 5
Temperature: 1.092857
Total energy: 8.726143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 8.726143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.196766 (E_RNA)
where:
Base-Base interactions energy: -113.523
where: short stacking energy: -78.757
Base-Backbone interact. energy: -1.347
local terms energy: -138.325960
where:
bonds (distance) C4'-P energy: -36.806
bonds (distance) P-C4' energy: -43.680
flat angles C4'-P-C4' energy: -38.420
flat angles P-C4'-P energy: -20.011
tors. eta vs tors. theta energy: 0.591
Dist. restrs. and SS energy: 261.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 5
Temperature: 1.157143
Total energy: -9.466001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -9.466001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.368860 (E_RNA)
where:
Base-Base interactions energy: -145.884
where: short stacking energy: -110.651
Base-Backbone interact. energy: 3.080
local terms energy: -161.564881
where:
bonds (distance) C4'-P energy: -32.728
bonds (distance) P-C4' energy: -49.312
flat angles C4'-P-C4' energy: -40.816
flat angles P-C4'-P energy: -25.268
tors. eta vs tors. theta energy: -13.440
Dist. restrs. and SS energy: 294.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 5
Temperature: 1.221429
Total energy: -98.636828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.636828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.769241 (E_RNA)
where:
Base-Base interactions energy: -111.924
where: short stacking energy: -75.077
Base-Backbone interact. energy: 1.381
local terms energy: -144.226327
where:
bonds (distance) C4'-P energy: -41.741
bonds (distance) P-C4' energy: -35.640
flat angles C4'-P-C4' energy: -39.063
flat angles P-C4'-P energy: -29.974
tors. eta vs tors. theta energy: 2.192
Dist. restrs. and SS energy: 156.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 5
Temperature: 1.285714
Total energy: -115.285478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -115.285478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.324103 (E_RNA)
where:
Base-Base interactions energy: -102.731
where: short stacking energy: -75.815
Base-Backbone interact. energy: -0.707
local terms energy: -142.885282
where:
bonds (distance) C4'-P energy: -39.591
bonds (distance) P-C4' energy: -44.141
flat angles C4'-P-C4' energy: -35.172
flat angles P-C4'-P energy: -26.483
tors. eta vs tors. theta energy: 2.502
Dist. restrs. and SS energy: 131.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 5
Temperature: 1.350000
Total energy: -27.858689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -27.858689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.821084 (E_RNA)
where:
Base-Base interactions energy: -79.191
where: short stacking energy: -61.676
Base-Backbone interact. energy: -1.377
local terms energy: -122.253598
where:
bonds (distance) C4'-P energy: -28.529
bonds (distance) P-C4' energy: -32.414
flat angles C4'-P-C4' energy: -34.017
flat angles P-C4'-P energy: -27.867
tors. eta vs tors. theta energy: 0.574
Dist. restrs. and SS energy: 174.962 (S_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: 6
Temperature: 0.900000
Total energy: -143.832331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.832331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.656722 (E_RNA)
where:
Base-Base interactions energy: -194.720
where: short stacking energy: -152.333
Base-Backbone interact. energy: -1.003
local terms energy: -180.933542
where:
bonds (distance) C4'-P energy: -39.552
bonds (distance) P-C4' energy: -51.361
flat angles C4'-P-C4' energy: -38.522
flat angles P-C4'-P energy: -24.452
tors. eta vs tors. theta energy: -27.045
Dist. restrs. and SS energy: 232.824 (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: 3
=====================================
Write number: 6
Temperature: 0.964286
Total energy: -122.711838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -122.711838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.326436 (E_RNA)
where:
Base-Base interactions energy: -229.861
where: short stacking energy: -138.292
Base-Backbone interact. energy: -1.924
local terms energy: -180.540761
where:
bonds (distance) C4'-P energy: -46.787
bonds (distance) P-C4' energy: -44.112
flat angles C4'-P-C4' energy: -45.203
flat angles P-C4'-P energy: -28.418
tors. eta vs tors. theta energy: -16.022
Dist. restrs. and SS energy: 289.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 6
Temperature: 1.028571
Total energy: -141.089540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.089540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.580034 (E_RNA)
where:
Base-Base interactions energy: -140.165
where: short stacking energy: -130.101
Base-Backbone interact. energy: -0.188
local terms energy: -175.227357
where:
bonds (distance) C4'-P energy: -40.132
bonds (distance) P-C4' energy: -55.183
flat angles C4'-P-C4' energy: -43.778
flat angles P-C4'-P energy: -22.543
tors. eta vs tors. theta energy: -13.592
Dist. restrs. and SS energy: 174.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 6
Temperature: 1.092857
Total energy: 1.185118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 1.185118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.316554 (E_RNA)
where:
Base-Base interactions energy: -132.014
where: short stacking energy: -108.684
Base-Backbone interact. energy: -4.056
local terms energy: -158.245923
where:
bonds (distance) C4'-P energy: -35.896
bonds (distance) P-C4' energy: -48.621
flat angles C4'-P-C4' energy: -44.183
flat angles P-C4'-P energy: -22.295
tors. eta vs tors. theta energy: -7.250
Dist. restrs. and SS energy: 295.502 (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: 8
=====================================
Write number: 6
Temperature: 1.157143
Total energy: -218.523246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.523246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.363066 (E_RNA)
where:
Base-Base interactions energy: -132.434
where: short stacking energy: -91.774
Base-Backbone interact. energy: -1.057
local terms energy: -136.871634
where:
bonds (distance) C4'-P energy: -34.199
bonds (distance) P-C4' energy: -42.039
flat angles C4'-P-C4' energy: -33.751
flat angles P-C4'-P energy: -21.832
tors. eta vs tors. theta energy: -5.050
Dist. restrs. and SS energy: 51.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 6
Temperature: 1.221429
Total energy: -92.561863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.561863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.384940 (E_RNA)
where:
Base-Base interactions energy: -134.216
where: short stacking energy: -80.022
Base-Backbone interact. energy: 3.446
local terms energy: -134.614858
where:
bonds (distance) C4'-P energy: -41.773
bonds (distance) P-C4' energy: -37.937
flat angles C4'-P-C4' energy: -38.583
flat angles P-C4'-P energy: -15.571
tors. eta vs tors. theta energy: -0.751
Dist. restrs. and SS energy: 172.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 6
Temperature: 1.285714
Total energy: -218.516380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.516380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.980002 (E_RNA)
where:
Base-Base interactions energy: -150.821
where: short stacking energy: -73.116
Base-Backbone interact. energy: -0.290
local terms energy: -147.868594
where:
bonds (distance) C4'-P energy: -44.279
bonds (distance) P-C4' energy: -40.936
flat angles C4'-P-C4' energy: -36.151
flat angles P-C4'-P energy: -22.909
tors. eta vs tors. theta energy: -3.593
Dist. restrs. and SS energy: 80.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 6
Temperature: 1.350000
Total energy: -135.874871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.874871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.880714 (E_RNA)
where:
Base-Base interactions energy: -100.973
where: short stacking energy: -67.184
Base-Backbone interact. energy: -1.472
local terms energy: -100.436025
where:
bonds (distance) C4'-P energy: -27.640
bonds (distance) P-C4' energy: -31.840
flat angles C4'-P-C4' energy: -18.786
flat angles P-C4'-P energy: -20.692
tors. eta vs tors. theta energy: -1.477
Dist. restrs. and SS energy: 67.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 7
Temperature: 0.900000
Total energy: -239.664853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.664853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.288080 (E_RNA)
where:
Base-Base interactions energy: -210.757
where: short stacking energy: -165.025
Base-Backbone interact. energy: -0.929
local terms energy: -199.602047
where:
bonds (distance) C4'-P energy: -47.898
bonds (distance) P-C4' energy: -49.832
flat angles C4'-P-C4' energy: -41.950
flat angles P-C4'-P energy: -29.918
tors. eta vs tors. theta energy: -30.004
Dist. restrs. and SS energy: 171.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 7
Temperature: 0.964286
Total energy: -231.528366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.528366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.076872 (E_RNA)
where:
Base-Base interactions energy: -260.379
where: short stacking energy: -150.554
Base-Backbone interact. energy: 0.066
local terms energy: -189.763893
where:
bonds (distance) C4'-P energy: -34.083
bonds (distance) P-C4' energy: -44.403
flat angles C4'-P-C4' energy: -48.113
flat angles P-C4'-P energy: -28.466
tors. eta vs tors. theta energy: -34.699
Dist. restrs. and SS energy: 218.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 7
Temperature: 1.028571
Total energy: -239.037705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.037705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.847573 (E_RNA)
where:
Base-Base interactions energy: -162.438
where: short stacking energy: -111.465
Base-Backbone interact. energy: -0.038
local terms energy: -175.372059
where:
bonds (distance) C4'-P energy: -43.428
bonds (distance) P-C4' energy: -44.788
flat angles C4'-P-C4' energy: -51.333
flat angles P-C4'-P energy: -30.307
tors. eta vs tors. theta energy: -5.516
Dist. restrs. and SS energy: 98.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 7
Temperature: 1.092857
Total energy: -295.289422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.289422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.560100 (E_RNA)
where:
Base-Base interactions energy: -165.673
where: short stacking energy: -85.517
Base-Backbone interact. energy: -2.401
local terms energy: -158.485961
where:
bonds (distance) C4'-P energy: -41.352
bonds (distance) P-C4' energy: -42.875
flat angles C4'-P-C4' energy: -40.064
flat angles P-C4'-P energy: -26.968
tors. eta vs tors. theta energy: -7.226
Dist. restrs. and SS energy: 31.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 7
Temperature: 1.157143
Total energy: -102.784405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.784405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.830342 (E_RNA)
where:
Base-Base interactions energy: -137.745
where: short stacking energy: -78.624
Base-Backbone interact. energy: -1.663
local terms energy: -155.421797
where:
bonds (distance) C4'-P energy: -33.770
bonds (distance) P-C4' energy: -42.090
flat angles C4'-P-C4' energy: -47.308
flat angles P-C4'-P energy: -23.983
tors. eta vs tors. theta energy: -8.270
Dist. restrs. and SS energy: 192.046 (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: 7
=====================================
Write number: 7
Temperature: 1.221429
Total energy: -216.922912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.922912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.328717 (E_RNA)
where:
Base-Base interactions energy: -129.980
where: short stacking energy: -62.854
Base-Backbone interact. energy: 0.273
local terms energy: -119.621544
where:
bonds (distance) C4'-P energy: -40.790
bonds (distance) P-C4' energy: -43.594
flat angles C4'-P-C4' energy: -26.772
flat angles P-C4'-P energy: -13.561
tors. eta vs tors. theta energy: 5.096
Dist. restrs. and SS energy: 32.406 (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: 7
Temperature: 1.285714
Total energy: -159.009519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.009519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.352274 (E_RNA)
where:
Base-Base interactions energy: -116.170
where: short stacking energy: -47.382
Base-Backbone interact. energy: -2.187
local terms energy: -128.995305
where:
bonds (distance) C4'-P energy: -40.654
bonds (distance) P-C4' energy: -41.445
flat angles C4'-P-C4' energy: -39.012
flat angles P-C4'-P energy: -18.701
tors. eta vs tors. theta energy: 10.818
Dist. restrs. and SS energy: 88.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 7
Temperature: 1.350000
Total energy: -227.186801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.186801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.235992 (E_RNA)
where:
Base-Base interactions energy: -139.923
where: short stacking energy: -80.212
Base-Backbone interact. energy: 1.020
local terms energy: -116.333320
where:
bonds (distance) C4'-P energy: -23.268
bonds (distance) P-C4' energy: -40.874
flat angles C4'-P-C4' energy: -27.583
flat angles P-C4'-P energy: -18.427
tors. eta vs tors. theta energy: -6.181
Dist. restrs. and SS energy: 28.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 8
Temperature: 0.900000
Total energy: -330.034968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.034968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.275592 (E_RNA)
where:
Base-Base interactions energy: -272.875
where: short stacking energy: -159.688
Base-Backbone interact. energy: -2.777
local terms energy: -211.624323
where:
bonds (distance) C4'-P energy: -45.670
bonds (distance) P-C4' energy: -58.567
flat angles C4'-P-C4' energy: -43.294
flat angles P-C4'-P energy: -30.919
tors. eta vs tors. theta energy: -33.175
Dist. restrs. and SS energy: 157.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 8
Temperature: 0.964286
Total energy: -261.833811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.833811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.735013 (E_RNA)
where:
Base-Base interactions energy: -193.836
where: short stacking energy: -170.607
Base-Backbone interact. energy: -0.671
local terms energy: -197.227258
where:
bonds (distance) C4'-P energy: -47.653
bonds (distance) P-C4' energy: -45.481
flat angles C4'-P-C4' energy: -44.672
flat angles P-C4'-P energy: -24.471
tors. eta vs tors. theta energy: -34.950
Dist. restrs. and SS energy: 129.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 8
Temperature: 1.028571
Total energy: -346.702989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.702989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.750425 (E_RNA)
where:
Base-Base interactions energy: -205.867
where: short stacking energy: -107.854
Base-Backbone interact. energy: -0.721
local terms energy: -160.162009
where:
bonds (distance) C4'-P energy: -36.941
bonds (distance) P-C4' energy: -53.937
flat angles C4'-P-C4' energy: -38.274
flat angles P-C4'-P energy: -22.853
tors. eta vs tors. theta energy: -8.156
Dist. restrs. and SS energy: 20.047 (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: 4
=====================================
Write number: 8
Temperature: 1.092857
Total energy: -247.682886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.682886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.230637 (E_RNA)
where:
Base-Base interactions energy: -180.836
where: short stacking energy: -100.393
Base-Backbone interact. energy: -1.557
local terms energy: -122.837289
where:
bonds (distance) C4'-P energy: -28.007
bonds (distance) P-C4' energy: -42.290
flat angles C4'-P-C4' energy: -28.355
flat angles P-C4'-P energy: -24.719
tors. eta vs tors. theta energy: 0.534
Dist. restrs. and SS energy: 57.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 8
Temperature: 1.157143
Total energy: -303.265406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.265406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.745178 (E_RNA)
where:
Base-Base interactions energy: -192.459
where: short stacking energy: -81.953
Base-Backbone interact. energy: -2.351
local terms energy: -124.934828
where:
bonds (distance) C4'-P energy: -34.571
bonds (distance) P-C4' energy: -43.470
flat angles C4'-P-C4' energy: -26.192
flat angles P-C4'-P energy: -19.624
tors. eta vs tors. theta energy: -1.078
Dist. restrs. and SS energy: 16.480 (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: 1
=====================================
Write number: 8
Temperature: 1.221429
Total energy: -180.444632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.444632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.360803 (E_RNA)
where:
Base-Base interactions energy: -181.664
where: short stacking energy: -111.551
Base-Backbone interact. energy: -0.693
local terms energy: -133.003298
where:
bonds (distance) C4'-P energy: -24.298
bonds (distance) P-C4' energy: -24.143
flat angles C4'-P-C4' energy: -43.930
flat angles P-C4'-P energy: -25.051
tors. eta vs tors. theta energy: -15.582
Dist. restrs. and SS energy: 134.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 8
Temperature: 1.285714
Total energy: -329.672038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.672038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.147685 (E_RNA)
where:
Base-Base interactions energy: -215.018
where: short stacking energy: -111.939
Base-Backbone interact. energy: 1.940
local terms energy: -140.070032
where:
bonds (distance) C4'-P energy: -26.810
bonds (distance) P-C4' energy: -34.567
flat angles C4'-P-C4' energy: -42.533
flat angles P-C4'-P energy: -29.214
tors. eta vs tors. theta energy: -6.946
Dist. restrs. and SS energy: 23.476 (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: 2
=====================================
Write number: 8
Temperature: 1.350000
Total energy: -224.390710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.390710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.569581 (E_RNA)
where:
Base-Base interactions energy: -152.396
where: short stacking energy: -69.778
Base-Backbone interact. energy: 0.134
local terms energy: -122.307117
where:
bonds (distance) C4'-P energy: -40.492
bonds (distance) P-C4' energy: -35.939
flat angles C4'-P-C4' energy: -32.342
flat angles P-C4'-P energy: -18.393
tors. eta vs tors. theta energy: 4.859
Dist. restrs. and SS energy: 50.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 9
Temperature: 0.900000
Total energy: -380.062359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.062359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.169763 (E_RNA)
where:
Base-Base interactions energy: -269.539
where: short stacking energy: -162.558
Base-Backbone interact. energy: -0.717
local terms energy: -197.914189
where:
bonds (distance) C4'-P energy: -45.749
bonds (distance) P-C4' energy: -46.709
flat angles C4'-P-C4' energy: -45.648
flat angles P-C4'-P energy: -31.292
tors. eta vs tors. theta energy: -28.515
Dist. restrs. and SS energy: 88.107 (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: 9
Temperature: 0.964286
Total energy: -397.042660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.042660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.971566 (E_RNA)
where:
Base-Base interactions energy: -224.709
where: short stacking energy: -121.642
Base-Backbone interact. energy: -3.198
local terms energy: -185.064408
where:
bonds (distance) C4'-P energy: -46.614
bonds (distance) P-C4' energy: -40.681
flat angles C4'-P-C4' energy: -47.195
flat angles P-C4'-P energy: -30.799
tors. eta vs tors. theta energy: -19.776
Dist. restrs. and SS energy: 15.929 (S_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: 9
Temperature: 1.028571
Total energy: -297.296595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.296595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.230183 (E_RNA)
where:
Base-Base interactions energy: -174.200
where: short stacking energy: -139.131
Base-Backbone interact. energy: -1.543
local terms energy: -185.486845
where:
bonds (distance) C4'-P energy: -35.426
bonds (distance) P-C4' energy: -50.285
flat angles C4'-P-C4' energy: -41.110
flat angles P-C4'-P energy: -28.909
tors. eta vs tors. theta energy: -29.757
Dist. restrs. and SS energy: 63.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 9
Temperature: 1.092857
Total energy: -358.777192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.777192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.291845 (E_RNA)
where:
Base-Base interactions energy: -218.499
where: short stacking energy: -120.375
Base-Backbone interact. energy: 0.472
local terms energy: -158.264943
where:
bonds (distance) C4'-P energy: -40.370
bonds (distance) P-C4' energy: -38.904
flat angles C4'-P-C4' energy: -36.495
flat angles P-C4'-P energy: -26.764
tors. eta vs tors. theta energy: -15.732
Dist. restrs. and SS energy: 17.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 9
Temperature: 1.157143
Total energy: -276.980050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.980050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.496937 (E_RNA)
where:
Base-Base interactions energy: -166.062
where: short stacking energy: -86.284
Base-Backbone interact. energy: -1.604
local terms energy: -159.830412
where:
bonds (distance) C4'-P energy: -45.794
bonds (distance) P-C4' energy: -48.233
flat angles C4'-P-C4' energy: -38.694
flat angles P-C4'-P energy: -19.982
tors. eta vs tors. theta energy: -7.127
Dist. restrs. and SS energy: 50.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 9
Temperature: 1.221429
Total energy: -385.664160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.664160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.440973 (E_RNA)
where:
Base-Base interactions energy: -247.033
where: short stacking energy: -105.840
Base-Backbone interact. energy: -1.036
local terms energy: -149.372562
where:
bonds (distance) C4'-P energy: -37.974
bonds (distance) P-C4' energy: -35.211
flat angles C4'-P-C4' energy: -31.390
flat angles P-C4'-P energy: -27.710
tors. eta vs tors. theta energy: -17.087
Dist. restrs. and SS energy: 11.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 9
Temperature: 1.285714
Total energy: -192.690979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.690979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.750881 (E_RNA)
where:
Base-Base interactions energy: -126.546
where: short stacking energy: -71.608
Base-Backbone interact. energy: -3.690
local terms energy: -128.515162
where:
bonds (distance) C4'-P energy: -49.032
bonds (distance) P-C4' energy: -52.537
flat angles C4'-P-C4' energy: -31.108
flat angles P-C4'-P energy: -5.952
tors. eta vs tors. theta energy: 10.115
Dist. restrs. and SS energy: 66.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 9
Temperature: 1.350000
Total energy: -273.107186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.107186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.502041 (E_RNA)
where:
Base-Base interactions energy: -168.876
where: short stacking energy: -68.696
Base-Backbone interact. energy: 2.455
local terms energy: -130.080207
where:
bonds (distance) C4'-P energy: -35.916
bonds (distance) P-C4' energy: -41.482
flat angles C4'-P-C4' energy: -25.795
flat angles P-C4'-P energy: -32.093
tors. eta vs tors. theta energy: 5.205
Dist. restrs. and SS energy: 23.395 (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: 3
=====================================
Write number: 10
Temperature: 0.900000
Total energy: -418.954058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.954058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.524811 (E_RNA)
where:
Base-Base interactions energy: -276.377
where: short stacking energy: -137.631
Base-Backbone interact. energy: -1.137
local terms energy: -194.010929
where:
bonds (distance) C4'-P energy: -43.613
bonds (distance) P-C4' energy: -50.095
flat angles C4'-P-C4' energy: -45.950
flat angles P-C4'-P energy: -32.990
tors. eta vs tors. theta energy: -21.363
Dist. restrs. and SS energy: 52.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 10
Temperature: 0.964286
Total energy: -389.618377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.618377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.897138 (E_RNA)
where:
Base-Base interactions energy: -228.755
where: short stacking energy: -133.567
Base-Backbone interact. energy: -4.006
local terms energy: -171.135168
where:
bonds (distance) C4'-P energy: -45.920
bonds (distance) P-C4' energy: -46.927
flat angles C4'-P-C4' energy: -35.802
flat angles P-C4'-P energy: -19.544
tors. eta vs tors. theta energy: -22.941
Dist. restrs. and SS energy: 14.279 (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: 7
=====================================
Write number: 10
Temperature: 1.028571
Total energy: -405.945723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.945723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.985504 (E_RNA)
where:
Base-Base interactions energy: -255.507
where: short stacking energy: -139.266
Base-Backbone interact. energy: 1.179
local terms energy: -161.657849
where:
bonds (distance) C4'-P energy: -51.582
bonds (distance) P-C4' energy: -47.254
flat angles C4'-P-C4' energy: -34.878
flat angles P-C4'-P energy: -10.587
tors. eta vs tors. theta energy: -17.357
Dist. restrs. and SS energy: 10.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 10
Temperature: 1.092857
Total energy: -322.600620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.600620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.119865 (E_RNA)
where:
Base-Base interactions energy: -166.412
where: short stacking energy: -101.228
Base-Backbone interact. energy: -2.280
local terms energy: -183.427988
where:
bonds (distance) C4'-P energy: -41.559
bonds (distance) P-C4' energy: -51.218
flat angles C4'-P-C4' energy: -46.091
flat angles P-C4'-P energy: -28.923
tors. eta vs tors. theta energy: -15.636
Dist. restrs. and SS energy: 29.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 10
Temperature: 1.157143
Total energy: -410.826208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.826208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.993652 (E_RNA)
where:
Base-Base interactions energy: -257.131
where: short stacking energy: -129.768
Base-Backbone interact. energy: 2.306
local terms energy: -165.169170
where:
bonds (distance) C4'-P energy: -46.654
bonds (distance) P-C4' energy: -42.591
flat angles C4'-P-C4' energy: -35.034
flat angles P-C4'-P energy: -24.916
tors. eta vs tors. theta energy: -15.974
Dist. restrs. and SS energy: 9.167 (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: 4
=====================================
Write number: 10
Temperature: 1.221429
Total energy: -276.560174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.560174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.798803 (E_RNA)
where:
Base-Base interactions energy: -190.684
where: short stacking energy: -80.860
Base-Backbone interact. energy: -2.417
local terms energy: -113.697740
where:
bonds (distance) C4'-P energy: -37.635
bonds (distance) P-C4' energy: -31.136
flat angles C4'-P-C4' energy: -36.164
flat angles P-C4'-P energy: -7.223
tors. eta vs tors. theta energy: -1.539
Dist. restrs. and SS energy: 30.239 (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: 2
=====================================
Write number: 10
Temperature: 1.285714
Total energy: -244.490663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.490663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.280680 (E_RNA)
where:
Base-Base interactions energy: -143.766
where: short stacking energy: -62.924
Base-Backbone interact. energy: -0.745
local terms energy: -133.769551
where:
bonds (distance) C4'-P energy: -37.605
bonds (distance) P-C4' energy: -36.138
flat angles C4'-P-C4' energy: -45.182
flat angles P-C4'-P energy: -21.939
tors. eta vs tors. theta energy: 7.096
Dist. restrs. and SS energy: 33.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 10
Temperature: 1.350000
Total energy: -185.983509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.983509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.913707 (E_RNA)
where:
Base-Base interactions energy: -124.306
where: short stacking energy: -52.864
Base-Backbone interact. energy: 0.502
local terms energy: -116.108852
where:
bonds (distance) C4'-P energy: -31.690
bonds (distance) P-C4' energy: -52.517
flat angles C4'-P-C4' energy: -24.174
flat angles P-C4'-P energy: -25.703
tors. eta vs tors. theta energy: 17.976
Dist. restrs. and SS energy: 53.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 11
Temperature: 0.900000
Total energy: -471.415989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.415989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.114008 (E_RNA)
where:
Base-Base interactions energy: -316.559
where: short stacking energy: -135.009
Base-Backbone interact. energy: -0.419
local terms energy: -194.136576
where:
bonds (distance) C4'-P energy: -52.646
bonds (distance) P-C4' energy: -50.686
flat angles C4'-P-C4' energy: -42.340
flat angles P-C4'-P energy: -19.807
tors. eta vs tors. theta energy: -28.657
Dist. restrs. and SS energy: 39.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 11
Temperature: 0.964286
Total energy: -403.013501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.013501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.334636 (E_RNA)
where:
Base-Base interactions energy: -238.925
where: short stacking energy: -117.059
Base-Backbone interact. energy: 0.611
local terms energy: -184.021173
where:
bonds (distance) C4'-P energy: -47.165
bonds (distance) P-C4' energy: -45.998
flat angles C4'-P-C4' energy: -40.181
flat angles P-C4'-P energy: -24.696
tors. eta vs tors. theta energy: -25.981
Dist. restrs. and SS energy: 19.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 11
Temperature: 1.028571
Total energy: -408.069307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.069307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.506969 (E_RNA)
where:
Base-Base interactions energy: -254.211
where: short stacking energy: -113.423
Base-Backbone interact. energy: 0.454
local terms energy: -160.750553
where:
bonds (distance) C4'-P energy: -42.659
bonds (distance) P-C4' energy: -48.093
flat angles C4'-P-C4' energy: -35.911
flat angles P-C4'-P energy: -21.167
tors. eta vs tors. theta energy: -12.920
Dist. restrs. and SS energy: 6.438 (S_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: 11
Temperature: 1.092857
Total energy: -419.044436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.044436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.620007 (E_RNA)
where:
Base-Base interactions energy: -280.703
where: short stacking energy: -132.254
Base-Backbone interact. energy: 1.932
local terms energy: -154.849513
where:
bonds (distance) C4'-P energy: -42.337
bonds (distance) P-C4' energy: -39.030
flat angles C4'-P-C4' energy: -40.887
flat angles P-C4'-P energy: -8.144
tors. eta vs tors. theta energy: -24.451
Dist. restrs. and SS energy: 14.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 11
Temperature: 1.157143
Total energy: -333.388554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.388554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.777844 (E_RNA)
where:
Base-Base interactions energy: -206.688
where: short stacking energy: -107.115
Base-Backbone interact. energy: -1.987
local terms energy: -145.102808
where:
bonds (distance) C4'-P energy: -35.583
bonds (distance) P-C4' energy: -39.319
flat angles C4'-P-C4' energy: -37.464
flat angles P-C4'-P energy: -17.045
tors. eta vs tors. theta energy: -15.693
Dist. restrs. and SS energy: 20.389 (S_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: 11
Temperature: 1.221429
Total energy: -329.944753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.944753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.838186 (E_RNA)
where:
Base-Base interactions energy: -207.992
where: short stacking energy: -98.792
Base-Backbone interact. energy: -0.913
local terms energy: -152.933355
where:
bonds (distance) C4'-P energy: -40.879
bonds (distance) P-C4' energy: -44.328
flat angles C4'-P-C4' energy: -38.285
flat angles P-C4'-P energy: -27.349
tors. eta vs tors. theta energy: -2.092
Dist. restrs. and SS energy: 31.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 11
Temperature: 1.285714
Total energy: -280.542534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.542534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.071641 (E_RNA)
where:
Base-Base interactions energy: -182.069
where: short stacking energy: -67.047
Base-Backbone interact. energy: -0.771
local terms energy: -119.230887
where:
bonds (distance) C4'-P energy: -40.755
bonds (distance) P-C4' energy: -42.562
flat angles C4'-P-C4' energy: -18.357
flat angles P-C4'-P energy: -16.212
tors. eta vs tors. theta energy: -1.344
Dist. restrs. and SS energy: 21.529 (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: 1
=====================================
Write number: 11
Temperature: 1.350000
Total energy: -232.810006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.810006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.725421 (E_RNA)
where:
Base-Base interactions energy: -179.511
where: short stacking energy: -90.120
Base-Backbone interact. energy: -0.580
local terms energy: -97.634928
where:
bonds (distance) C4'-P energy: -36.812
bonds (distance) P-C4' energy: -32.979
flat angles C4'-P-C4' energy: -27.048
flat angles P-C4'-P energy: -3.422
tors. eta vs tors. theta energy: 2.627
Dist. restrs. and SS energy: 44.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 12
Temperature: 0.900000
Total energy: -504.187271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.187271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.802206 (E_RNA)
where:
Base-Base interactions energy: -338.958
where: short stacking energy: -150.282
Base-Backbone interact. energy: -0.018
local terms energy: -198.825997
where:
bonds (distance) C4'-P energy: -44.713
bonds (distance) P-C4' energy: -50.214
flat angles C4'-P-C4' energy: -44.273
flat angles P-C4'-P energy: -35.154
tors. eta vs tors. theta energy: -24.472
Dist. restrs. and SS energy: 33.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 12
Temperature: 0.964286
Total energy: -419.224750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.224750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.905453 (E_RNA)
where:
Base-Base interactions energy: -257.150
where: short stacking energy: -107.471
Base-Backbone interact. energy: -1.760
local terms energy: -183.995702
where:
bonds (distance) C4'-P energy: -44.593
bonds (distance) P-C4' energy: -42.055
flat angles C4'-P-C4' energy: -46.571
flat angles P-C4'-P energy: -26.673
tors. eta vs tors. theta energy: -24.104
Dist. restrs. and SS energy: 23.681 (S_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: 12
Temperature: 1.028571
Total energy: -476.555467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.555467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.928425 (E_RNA)
where:
Base-Base interactions energy: -273.050
where: short stacking energy: -149.501
Base-Backbone interact. energy: -0.789
local terms energy: -211.089820
where:
bonds (distance) C4'-P energy: -46.034
bonds (distance) P-C4' energy: -41.183
flat angles C4'-P-C4' energy: -53.058
flat angles P-C4'-P energy: -36.828
tors. eta vs tors. theta energy: -33.987
Dist. restrs. and SS energy: 8.373 (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: 7
=====================================
Write number: 12
Temperature: 1.092857
Total energy: -424.745950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.745950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.341014 (E_RNA)
where:
Base-Base interactions energy: -268.117
where: short stacking energy: -112.071
Base-Backbone interact. energy: -0.642
local terms energy: -162.581450
where:
bonds (distance) C4'-P energy: -44.104
bonds (distance) P-C4' energy: -40.288
flat angles C4'-P-C4' energy: -34.638
flat angles P-C4'-P energy: -21.540
tors. eta vs tors. theta energy: -22.010
Dist. restrs. and SS energy: 6.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 12
Temperature: 1.157143
Total energy: -386.929436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.929436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.285701 (E_RNA)
where:
Base-Base interactions energy: -238.997
where: short stacking energy: -103.662
Base-Backbone interact. energy: 6.510
local terms energy: -168.798063
where:
bonds (distance) C4'-P energy: -43.501
bonds (distance) P-C4' energy: -46.015
flat angles C4'-P-C4' energy: -33.157
flat angles P-C4'-P energy: -31.089
tors. eta vs tors. theta energy: -15.037
Dist. restrs. and SS energy: 14.356 (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: 4
=====================================
Write number: 12
Temperature: 1.221429
Total energy: -346.722749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.722749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.615461 (E_RNA)
where:
Base-Base interactions energy: -227.274
where: short stacking energy: -87.837
Base-Backbone interact. energy: 4.878
local terms energy: -141.219566
where:
bonds (distance) C4'-P energy: -46.866
bonds (distance) P-C4' energy: -33.495
flat angles C4'-P-C4' energy: -37.384
flat angles P-C4'-P energy: -22.030
tors. eta vs tors. theta energy: -1.445
Dist. restrs. and SS energy: 16.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 12
Temperature: 1.285714
Total energy: -287.098271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.098271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.785290 (E_RNA)
where:
Base-Base interactions energy: -166.102
where: short stacking energy: -77.053
Base-Backbone interact. energy: 0.292
local terms energy: -142.974766
where:
bonds (distance) C4'-P energy: -46.126
bonds (distance) P-C4' energy: -48.332
flat angles C4'-P-C4' energy: -28.160
flat angles P-C4'-P energy: -16.780
tors. eta vs tors. theta energy: -3.577
Dist. restrs. and SS energy: 21.687 (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: 1
=====================================
Write number: 12
Temperature: 1.350000
Total energy: -271.111523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.111523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.153852 (E_RNA)
where:
Base-Base interactions energy: -200.175
where: short stacking energy: -96.127
Base-Backbone interact. energy: 2.793
local terms energy: -108.771742
where:
bonds (distance) C4'-P energy: -34.442
bonds (distance) P-C4' energy: -25.657
flat angles C4'-P-C4' energy: -31.433
flat angles P-C4'-P energy: -13.882
tors. eta vs tors. theta energy: -3.358
Dist. restrs. and SS energy: 35.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 13
Temperature: 0.900000
Total energy: -528.847974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.847974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.526328 (E_RNA)
where:
Base-Base interactions energy: -372.707
where: short stacking energy: -158.349
Base-Backbone interact. energy: -1.625
local terms energy: -192.194075
where:
bonds (distance) C4'-P energy: -42.323
bonds (distance) P-C4' energy: -46.755
flat angles C4'-P-C4' energy: -44.092
flat angles P-C4'-P energy: -30.869
tors. eta vs tors. theta energy: -28.156
Dist. restrs. and SS energy: 37.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 13
Temperature: 0.964286
Total energy: -515.256496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.256496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.494742 (E_RNA)
where:
Base-Base interactions energy: -334.164
where: short stacking energy: -171.562
Base-Backbone interact. energy: 1.698
local terms energy: -194.028172
where:
bonds (distance) C4'-P energy: -43.671
bonds (distance) P-C4' energy: -42.559
flat angles C4'-P-C4' energy: -42.378
flat angles P-C4'-P energy: -31.231
tors. eta vs tors. theta energy: -34.188
Dist. restrs. and SS energy: 11.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 13
Temperature: 1.028571
Total energy: -421.847057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.847057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.689046 (E_RNA)
where:
Base-Base interactions energy: -253.900
where: short stacking energy: -122.924
Base-Backbone interact. energy: -0.937
local terms energy: -183.852663
where:
bonds (distance) C4'-P energy: -38.374
bonds (distance) P-C4' energy: -57.121
flat angles C4'-P-C4' energy: -43.289
flat angles P-C4'-P energy: -22.278
tors. eta vs tors. theta energy: -22.792
Dist. restrs. and SS energy: 16.842 (S_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: 1.092857
Total energy: -442.667919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.667919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.491549 (E_RNA)
where:
Base-Base interactions energy: -278.803
where: short stacking energy: -123.979
Base-Backbone interact. energy: 3.262
local terms energy: -180.950115
where:
bonds (distance) C4'-P energy: -46.032
bonds (distance) P-C4' energy: -48.319
flat angles C4'-P-C4' energy: -36.779
flat angles P-C4'-P energy: -17.327
tors. eta vs tors. theta energy: -32.493
Dist. restrs. and SS energy: 13.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 13
Temperature: 1.157143
Total energy: -432.261996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.261996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.824880 (E_RNA)
where:
Base-Base interactions energy: -283.913
where: short stacking energy: -121.482
Base-Backbone interact. energy: -0.616
local terms energy: -162.296468
where:
bonds (distance) C4'-P energy: -39.382
bonds (distance) P-C4' energy: -45.045
flat angles C4'-P-C4' energy: -33.994
flat angles P-C4'-P energy: -21.086
tors. eta vs tors. theta energy: -22.790
Dist. restrs. and SS energy: 14.563 (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: 4
=====================================
Write number: 13
Temperature: 1.221429
Total energy: -312.314371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.314371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.570991 (E_RNA)
where:
Base-Base interactions energy: -185.228
where: short stacking energy: -84.825
Base-Backbone interact. energy: 0.261
local terms energy: -143.603963
where:
bonds (distance) C4'-P energy: -39.338
bonds (distance) P-C4' energy: -40.794
flat angles C4'-P-C4' energy: -45.267
flat angles P-C4'-P energy: -14.285
tors. eta vs tors. theta energy: -3.919
Dist. restrs. and SS energy: 16.257 (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: 13
Temperature: 1.285714
Total energy: -307.466651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.466651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.559779 (E_RNA)
where:
Base-Base interactions energy: -184.489
where: short stacking energy: -79.172
Base-Backbone interact. energy: -1.374
local terms energy: -136.696894
where:
bonds (distance) C4'-P energy: -44.429
bonds (distance) P-C4' energy: -45.063
flat angles C4'-P-C4' energy: -31.634
flat angles P-C4'-P energy: -16.320
tors. eta vs tors. theta energy: 0.750
Dist. restrs. and SS energy: 15.093 (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: 1
=====================================
Write number: 13
Temperature: 1.350000
Total energy: -257.042303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.042303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.415966 (E_RNA)
where:
Base-Base interactions energy: -146.981
where: short stacking energy: -78.350
Base-Backbone interact. energy: -0.093
local terms energy: -145.341756
where:
bonds (distance) C4'-P energy: -39.470
bonds (distance) P-C4' energy: -45.647
flat angles C4'-P-C4' energy: -34.212
flat angles P-C4'-P energy: -24.543
tors. eta vs tors. theta energy: -1.469
Dist. restrs. and SS energy: 35.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 14
Temperature: 0.900000
Total energy: -552.046654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.046654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.239534 (E_RNA)
where:
Base-Base interactions energy: -383.825
where: short stacking energy: -161.894
Base-Backbone interact. energy: -2.320
local terms energy: -197.095127
where:
bonds (distance) C4'-P energy: -38.076
bonds (distance) P-C4' energy: -45.917
flat angles C4'-P-C4' energy: -44.657
flat angles P-C4'-P energy: -37.029
tors. eta vs tors. theta energy: -31.417
Dist. restrs. and SS energy: 31.193 (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: 6
=====================================
Write number: 14
Temperature: 0.964286
Total energy: -506.875696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.875696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.755512 (E_RNA)
where:
Base-Base interactions energy: -327.246
where: short stacking energy: -154.110
Base-Backbone interact. energy: -1.450
local terms energy: -184.059617
where:
bonds (distance) C4'-P energy: -40.630
bonds (distance) P-C4' energy: -43.496
flat angles C4'-P-C4' energy: -41.548
flat angles P-C4'-P energy: -25.321
tors. eta vs tors. theta energy: -33.064
Dist. restrs. and SS energy: 5.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 14
Temperature: 1.028571
Total energy: -469.711531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.711531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.812422 (E_RNA)
where:
Base-Base interactions energy: -298.244
where: short stacking energy: -142.387
Base-Backbone interact. energy: 2.885
local terms energy: -183.453466
where:
bonds (distance) C4'-P energy: -44.744
bonds (distance) P-C4' energy: -47.334
flat angles C4'-P-C4' energy: -38.071
flat angles P-C4'-P energy: -24.028
tors. eta vs tors. theta energy: -29.277
Dist. restrs. and SS energy: 9.101 (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: 8
=====================================
Write number: 14
Temperature: 1.092857
Total energy: -380.971964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.971964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.835633 (E_RNA)
where:
Base-Base interactions energy: -251.701
where: short stacking energy: -121.454
Base-Backbone interact. energy: -0.791
local terms energy: -143.344042
where:
bonds (distance) C4'-P energy: -29.495
bonds (distance) P-C4' energy: -41.483
flat angles C4'-P-C4' energy: -33.782
flat angles P-C4'-P energy: -13.366
tors. eta vs tors. theta energy: -25.218
Dist. restrs. and SS energy: 14.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 14
Temperature: 1.157143
Total energy: -414.798402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.798402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.818621 (E_RNA)
where:
Base-Base interactions energy: -275.368
where: short stacking energy: -123.740
Base-Backbone interact. energy: -1.609
local terms energy: -150.842260
where:
bonds (distance) C4'-P energy: -31.845
bonds (distance) P-C4' energy: -41.681
flat angles C4'-P-C4' energy: -35.111
flat angles P-C4'-P energy: -21.917
tors. eta vs tors. theta energy: -20.287
Dist. restrs. and SS energy: 13.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 14
Temperature: 1.221429
Total energy: -327.528415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.528415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.609516 (E_RNA)
where:
Base-Base interactions energy: -214.589
where: short stacking energy: -108.132
Base-Backbone interact. energy: 4.397
local terms energy: -134.417043
where:
bonds (distance) C4'-P energy: -41.316
bonds (distance) P-C4' energy: -38.446
flat angles C4'-P-C4' energy: -26.223
flat angles P-C4'-P energy: -20.810
tors. eta vs tors. theta energy: -7.623
Dist. restrs. and SS energy: 17.081 (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: 2
=====================================
Write number: 14
Temperature: 1.285714
Total energy: -338.945946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.945946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.449693 (E_RNA)
where:
Base-Base interactions energy: -223.235
where: short stacking energy: -98.603
Base-Backbone interact. energy: 0.490
local terms energy: -136.705023
where:
bonds (distance) C4'-P energy: -27.155
bonds (distance) P-C4' energy: -34.644
flat angles C4'-P-C4' energy: -37.576
flat angles P-C4'-P energy: -31.889
tors. eta vs tors. theta energy: -5.441
Dist. restrs. and SS energy: 20.504 (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: 1
=====================================
Write number: 14
Temperature: 1.350000
Total energy: -257.023660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.023660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.868853 (E_RNA)
where:
Base-Base interactions energy: -146.764
where: short stacking energy: -67.019
Base-Backbone interact. energy: 1.943
local terms energy: -153.047591
where:
bonds (distance) C4'-P energy: -47.294
bonds (distance) P-C4' energy: -49.202
flat angles C4'-P-C4' energy: -34.937
flat angles P-C4'-P energy: -24.364
tors. eta vs tors. theta energy: 2.750
Dist. restrs. and SS energy: 40.845 (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: 15
Temperature: 0.900000
Total energy: -546.035140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.035140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.663794 (E_RNA)
where:
Base-Base interactions energy: -388.339
where: short stacking energy: -162.058
Base-Backbone interact. energy: -3.026
local terms energy: -188.298589
where:
bonds (distance) C4'-P energy: -41.349
bonds (distance) P-C4' energy: -47.139
flat angles C4'-P-C4' energy: -45.155
flat angles P-C4'-P energy: -21.311
tors. eta vs tors. theta energy: -33.344
Dist. restrs. and SS energy: 33.629 (S_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: 0.964286
Total energy: -554.328748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.328748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.456773 (E_RNA)
where:
Base-Base interactions energy: -347.505
where: short stacking energy: -164.104
Base-Backbone interact. energy: 0.447
local terms energy: -212.397989
where:
bonds (distance) C4'-P energy: -41.539
bonds (distance) P-C4' energy: -53.177
flat angles C4'-P-C4' energy: -52.190
flat angles P-C4'-P energy: -25.858
tors. eta vs tors. theta energy: -39.634
Dist. restrs. and SS energy: 5.128 (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: 6
=====================================
Write number: 15
Temperature: 1.028571
Total energy: -522.085638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.085638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.402326 (E_RNA)
where:
Base-Base interactions energy: -331.233
where: short stacking energy: -154.210
Base-Backbone interact. energy: 1.313
local terms energy: -195.482314
where:
bonds (distance) C4'-P energy: -48.203
bonds (distance) P-C4' energy: -44.386
flat angles C4'-P-C4' energy: -37.294
flat angles P-C4'-P energy: -33.227
tors. eta vs tors. theta energy: -32.372
Dist. restrs. and SS energy: 3.317 (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: 7
=====================================
Write number: 15
Temperature: 1.092857
Total energy: -455.244231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.244231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.595557 (E_RNA)
where:
Base-Base interactions energy: -296.330
where: short stacking energy: -125.801
Base-Backbone interact. energy: -0.480
local terms energy: -172.785789
where:
bonds (distance) C4'-P energy: -44.566
bonds (distance) P-C4' energy: -44.476
flat angles C4'-P-C4' energy: -34.689
flat angles P-C4'-P energy: -20.923
tors. eta vs tors. theta energy: -28.133
Dist. restrs. and SS energy: 14.351 (S_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: 1.157143
Total energy: -334.847965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.847965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.631033 (E_RNA)
where:
Base-Base interactions energy: -207.850
where: short stacking energy: -117.404
Base-Backbone interact. energy: -1.835
local terms energy: -143.945645
where:
bonds (distance) C4'-P energy: -34.263
bonds (distance) P-C4' energy: -42.524
flat angles C4'-P-C4' energy: -32.825
flat angles P-C4'-P energy: -25.097
tors. eta vs tors. theta energy: -9.237
Dist. restrs. and SS energy: 18.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 15
Temperature: 1.221429
Total energy: -369.214770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.214770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.726321 (E_RNA)
where:
Base-Base interactions energy: -245.238
where: short stacking energy: -94.586
Base-Backbone interact. energy: 0.974
local terms energy: -140.462715
where:
bonds (distance) C4'-P energy: -40.523
bonds (distance) P-C4' energy: -39.304
flat angles C4'-P-C4' energy: -32.924
flat angles P-C4'-P energy: -27.555
tors. eta vs tors. theta energy: -0.157
Dist. restrs. and SS energy: 15.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 15
Temperature: 1.285714
Total energy: -323.231725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.231725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.412222 (E_RNA)
where:
Base-Base interactions energy: -177.566
where: short stacking energy: -82.633
Base-Backbone interact. energy: 0.392
local terms energy: -163.238682
where:
bonds (distance) C4'-P energy: -45.275
bonds (distance) P-C4' energy: -53.027
flat angles C4'-P-C4' energy: -34.377
flat angles P-C4'-P energy: -24.860
tors. eta vs tors. theta energy: -5.700
Dist. restrs. and SS energy: 17.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 15
Temperature: 1.350000
Total energy: -247.399952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.399952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.197404 (E_RNA)
where:
Base-Base interactions energy: -153.650
where: short stacking energy: -69.297
Base-Backbone interact. energy: 1.075
local terms energy: -131.623098
where:
bonds (distance) C4'-P energy: -37.481
bonds (distance) P-C4' energy: -40.279
flat angles C4'-P-C4' energy: -37.203
flat angles P-C4'-P energy: -22.016
tors. eta vs tors. theta energy: 5.356
Dist. restrs. and SS energy: 36.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 16
Temperature: 0.900000
Total energy: -588.362616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.362616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.402068 (E_RNA)
where:
Base-Base interactions energy: -400.703
where: short stacking energy: -175.233
Base-Backbone interact. energy: -1.429
local terms energy: -192.270140
where:
bonds (distance) C4'-P energy: -47.482
bonds (distance) P-C4' energy: -47.102
flat angles C4'-P-C4' energy: -33.658
flat angles P-C4'-P energy: -27.422
tors. eta vs tors. theta energy: -36.606
Dist. restrs. and SS energy: 6.039 (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: 3
=====================================
Write number: 16
Temperature: 0.964286
Total energy: -532.463657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.463657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.999775 (E_RNA)
where:
Base-Base interactions energy: -373.126
where: short stacking energy: -150.202
Base-Backbone interact. energy: -2.441
local terms energy: -181.433305
where:
bonds (distance) C4'-P energy: -38.241
bonds (distance) P-C4' energy: -48.018
flat angles C4'-P-C4' energy: -45.363
flat angles P-C4'-P energy: -21.410
tors. eta vs tors. theta energy: -28.402
Dist. restrs. and SS energy: 24.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 16
Temperature: 1.028571
Total energy: -552.177329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.177329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.389122 (E_RNA)
where:
Base-Base interactions energy: -373.601
where: short stacking energy: -156.651
Base-Backbone interact. energy: -1.121
local terms energy: -181.666685
where:
bonds (distance) C4'-P energy: -35.356
bonds (distance) P-C4' energy: -44.709
flat angles C4'-P-C4' energy: -32.359
flat angles P-C4'-P energy: -30.752
tors. eta vs tors. theta energy: -38.490
Dist. restrs. and SS energy: 4.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 16
Temperature: 1.092857
Total energy: -472.341578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.341578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.186055 (E_RNA)
where:
Base-Base interactions energy: -314.684
where: short stacking energy: -140.208
Base-Backbone interact. energy: -1.087
local terms energy: -173.415503
where:
bonds (distance) C4'-P energy: -30.752
bonds (distance) P-C4' energy: -43.206
flat angles C4'-P-C4' energy: -45.864
flat angles P-C4'-P energy: -16.844
tors. eta vs tors. theta energy: -36.750
Dist. restrs. and SS energy: 16.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 16
Temperature: 1.157143
Total energy: -454.254202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.254202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.196575 (E_RNA)
where:
Base-Base interactions energy: -294.187
where: short stacking energy: -115.635
Base-Backbone interact. energy: 3.333
local terms energy: -171.342392
where:
bonds (distance) C4'-P energy: -45.258
bonds (distance) P-C4' energy: -44.751
flat angles C4'-P-C4' energy: -46.066
flat angles P-C4'-P energy: -24.867
tors. eta vs tors. theta energy: -10.401
Dist. restrs. and SS energy: 7.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 16
Temperature: 1.221429
Total energy: -295.439123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.439123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.024262 (E_RNA)
where:
Base-Base interactions energy: -165.072
where: short stacking energy: -95.939
Base-Backbone interact. energy: 1.204
local terms energy: -152.156242
where:
bonds (distance) C4'-P energy: -34.533
bonds (distance) P-C4' energy: -30.302
flat angles C4'-P-C4' energy: -39.133
flat angles P-C4'-P energy: -32.681
tors. eta vs tors. theta energy: -15.508
Dist. restrs. and SS energy: 20.585 (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: 1
=====================================
Write number: 16
Temperature: 1.285714
Total energy: -271.154431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.154431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.598984 (E_RNA)
where:
Base-Base interactions energy: -175.761
where: short stacking energy: -81.075
Base-Backbone interact. energy: 3.786
local terms energy: -125.623298
where:
bonds (distance) C4'-P energy: -34.042
bonds (distance) P-C4' energy: -52.441
flat angles C4'-P-C4' energy: -31.538
flat angles P-C4'-P energy: -11.584
tors. eta vs tors. theta energy: 3.981
Dist. restrs. and SS energy: 26.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 16
Temperature: 1.350000
Total energy: -285.698196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.698196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.318987 (E_RNA)
where:
Base-Base interactions energy: -185.457
where: short stacking energy: -77.884
Base-Backbone interact. energy: 1.858
local terms energy: -127.720201
where:
bonds (distance) C4'-P energy: -38.319
bonds (distance) P-C4' energy: -37.394
flat angles C4'-P-C4' energy: -33.802
flat angles P-C4'-P energy: -21.119
tors. eta vs tors. theta energy: 2.913
Dist. restrs. and SS energy: 25.621 (S_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: -579.562481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.562481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.499030 (E_RNA)
where:
Base-Base interactions energy: -393.737
where: short stacking energy: -181.428
Base-Backbone interact. energy: 5.418
local terms energy: -195.180257
where:
bonds (distance) C4'-P energy: -43.673
bonds (distance) P-C4' energy: -47.847
flat angles C4'-P-C4' energy: -43.055
flat angles P-C4'-P energy: -24.014
tors. eta vs tors. theta energy: -36.590
Dist. restrs. and SS energy: 3.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 17
Temperature: 0.964286
Total energy: -526.868361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.868361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.930380 (E_RNA)
where:
Base-Base interactions energy: -371.076
where: short stacking energy: -152.630
Base-Backbone interact. energy: -3.101
local terms energy: -179.753260
where:
bonds (distance) C4'-P energy: -35.064
bonds (distance) P-C4' energy: -52.508
flat angles C4'-P-C4' energy: -36.737
flat angles P-C4'-P energy: -22.172
tors. eta vs tors. theta energy: -33.273
Dist. restrs. and SS energy: 27.062 (S_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: 17
Temperature: 1.028571
Total energy: -568.079705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.079705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.986928 (E_RNA)
where:
Base-Base interactions energy: -365.825
where: short stacking energy: -169.052
Base-Backbone interact. energy: -0.827
local terms energy: -203.334881
where:
bonds (distance) C4'-P energy: -37.475
bonds (distance) P-C4' energy: -48.728
flat angles C4'-P-C4' energy: -51.065
flat angles P-C4'-P energy: -28.810
tors. eta vs tors. theta energy: -37.256
Dist. restrs. and SS energy: 1.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 17
Temperature: 1.092857
Total energy: -494.998051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.998051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.770335 (E_RNA)
where:
Base-Base interactions energy: -317.375
where: short stacking energy: -129.972
Base-Backbone interact. energy: 1.113
local terms energy: -192.507996
where:
bonds (distance) C4'-P energy: -45.680
bonds (distance) P-C4' energy: -41.116
flat angles C4'-P-C4' energy: -38.229
flat angles P-C4'-P energy: -31.129
tors. eta vs tors. theta energy: -36.354
Dist. restrs. and SS energy: 13.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 17
Temperature: 1.157143
Total energy: -433.465948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.465948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.911769 (E_RNA)
where:
Base-Base interactions energy: -287.820
where: short stacking energy: -110.121
Base-Backbone interact. energy: 1.011
local terms energy: -155.102629
where:
bonds (distance) C4'-P energy: -37.796
bonds (distance) P-C4' energy: -40.111
flat angles C4'-P-C4' energy: -33.809
flat angles P-C4'-P energy: -31.733
tors. eta vs tors. theta energy: -11.654
Dist. restrs. and SS energy: 8.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 17
Temperature: 1.221429
Total energy: -337.092388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.092388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.083502 (E_RNA)
where:
Base-Base interactions energy: -207.312
where: short stacking energy: -101.751
Base-Backbone interact. energy: -0.979
local terms energy: -146.792805
where:
bonds (distance) C4'-P energy: -24.675
bonds (distance) P-C4' energy: -51.215
flat angles C4'-P-C4' energy: -47.493
flat angles P-C4'-P energy: -18.477
tors. eta vs tors. theta energy: -4.933
Dist. restrs. and SS energy: 17.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 17
Temperature: 1.285714
Total energy: -275.655481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.655481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.672869 (E_RNA)
where:
Base-Base interactions energy: -174.711
where: short stacking energy: -87.850
Base-Backbone interact. energy: -1.400
local terms energy: -124.561383
where:
bonds (distance) C4'-P energy: -34.124
bonds (distance) P-C4' energy: -39.204
flat angles C4'-P-C4' energy: -30.916
flat angles P-C4'-P energy: -20.501
tors. eta vs tors. theta energy: 0.183
Dist. restrs. and SS energy: 25.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 17
Temperature: 1.350000
Total energy: -360.666476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.666476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.274205 (E_RNA)
where:
Base-Base interactions energy: -231.097
where: short stacking energy: -119.657
Base-Backbone interact. energy: 5.572
local terms energy: -148.748745
where:
bonds (distance) C4'-P energy: -31.572
bonds (distance) P-C4' energy: -36.569
flat angles C4'-P-C4' energy: -35.639
flat angles P-C4'-P energy: -14.531
tors. eta vs tors. theta energy: -30.438
Dist. restrs. and SS energy: 13.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 18
Temperature: 0.900000
Total energy: -561.692255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.692255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.453352 (E_RNA)
where:
Base-Base interactions energy: -382.657
where: short stacking energy: -149.282
Base-Backbone interact. energy: 0.799
local terms energy: -202.595569
where:
bonds (distance) C4'-P energy: -52.096
bonds (distance) P-C4' energy: -49.216
flat angles C4'-P-C4' energy: -41.397
flat angles P-C4'-P energy: -34.592
tors. eta vs tors. theta energy: -25.294
Dist. restrs. and SS energy: 22.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 18
Temperature: 0.964286
Total energy: -568.032172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.032172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.286300 (E_RNA)
where:
Base-Base interactions energy: -377.175
where: short stacking energy: -174.991
Base-Backbone interact. energy: 3.175
local terms energy: -198.286543
where:
bonds (distance) C4'-P energy: -37.581
bonds (distance) P-C4' energy: -53.410
flat angles C4'-P-C4' energy: -40.989
flat angles P-C4'-P energy: -24.420
tors. eta vs tors. theta energy: -41.887
Dist. restrs. and SS energy: 4.254 (S_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: 18
Temperature: 1.028571
Total energy: -570.670667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.670667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.555404 (E_RNA)
where:
Base-Base interactions energy: -380.128
where: short stacking energy: -177.311
Base-Backbone interact. energy: -0.034
local terms energy: -192.393131
where:
bonds (distance) C4'-P energy: -43.612
bonds (distance) P-C4' energy: -47.386
flat angles C4'-P-C4' energy: -48.393
flat angles P-C4'-P energy: -20.103
tors. eta vs tors. theta energy: -32.899
Dist. restrs. and SS energy: 1.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 18
Temperature: 1.092857
Total energy: -483.565170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.565170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.281250 (E_RNA)
where:
Base-Base interactions energy: -308.661
where: short stacking energy: -146.915
Base-Backbone interact. energy: -2.102
local terms energy: -192.518084
where:
bonds (distance) C4'-P energy: -45.535
bonds (distance) P-C4' energy: -41.200
flat angles C4'-P-C4' energy: -40.867
flat angles P-C4'-P energy: -33.171
tors. eta vs tors. theta energy: -31.745
Dist. restrs. and SS energy: 19.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 18
Temperature: 1.157143
Total energy: -387.474333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.474333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.778298 (E_RNA)
where:
Base-Base interactions energy: -258.440
where: short stacking energy: -113.781
Base-Backbone interact. energy: -2.420
local terms energy: -132.917843
where:
bonds (distance) C4'-P energy: -34.404
bonds (distance) P-C4' energy: -40.623
flat angles C4'-P-C4' energy: -32.651
flat angles P-C4'-P energy: -9.823
tors. eta vs tors. theta energy: -15.416
Dist. restrs. and SS energy: 6.304 (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: 18
Temperature: 1.221429
Total energy: -351.604599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.604599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.977706 (E_RNA)
where:
Base-Base interactions energy: -216.263
where: short stacking energy: -95.376
Base-Backbone interact. energy: -2.185
local terms energy: -153.530045
where:
bonds (distance) C4'-P energy: -38.837
bonds (distance) P-C4' energy: -43.503
flat angles C4'-P-C4' energy: -30.973
flat angles P-C4'-P energy: -31.286
tors. eta vs tors. theta energy: -8.931
Dist. restrs. and SS energy: 20.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 18
Temperature: 1.285714
Total energy: -372.733141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.733141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.800731 (E_RNA)
where:
Base-Base interactions energy: -249.714
where: short stacking energy: -132.536
Base-Backbone interact. energy: -1.329
local terms energy: -140.757682
where:
bonds (distance) C4'-P energy: -33.684
bonds (distance) P-C4' energy: -35.825
flat angles C4'-P-C4' energy: -30.277
flat angles P-C4'-P energy: -20.351
tors. eta vs tors. theta energy: -20.621
Dist. restrs. and SS energy: 19.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 18
Temperature: 1.350000
Total energy: -234.716360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.716360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.348223 (E_RNA)
where:
Base-Base interactions energy: -130.953
where: short stacking energy: -100.144
Base-Backbone interact. energy: 1.045
local terms energy: -137.440247
where:
bonds (distance) C4'-P energy: -37.769
bonds (distance) P-C4' energy: -35.925
flat angles C4'-P-C4' energy: -32.097
flat angles P-C4'-P energy: -24.292
tors. eta vs tors. theta energy: -7.359
Dist. restrs. and SS energy: 32.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 19
Temperature: 0.900000
Total energy: -574.922176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.922176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.667739 (E_RNA)
where:
Base-Base interactions energy: -398.518
where: short stacking energy: -166.562
Base-Backbone interact. energy: -5.269
local terms energy: -197.880778
where:
bonds (distance) C4'-P energy: -43.116
bonds (distance) P-C4' energy: -49.843
flat angles C4'-P-C4' energy: -48.308
flat angles P-C4'-P energy: -27.278
tors. eta vs tors. theta energy: -29.336
Dist. restrs. and SS energy: 26.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 19
Temperature: 0.964286
Total energy: -594.404418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.404418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.380903 (E_RNA)
where:
Base-Base interactions energy: -414.555
where: short stacking energy: -176.040
Base-Backbone interact. energy: -1.810
local terms energy: -179.016222
where:
bonds (distance) C4'-P energy: -30.281
bonds (distance) P-C4' energy: -48.546
flat angles C4'-P-C4' energy: -40.679
flat angles P-C4'-P energy: -26.255
tors. eta vs tors. theta energy: -33.255
Dist. restrs. and SS energy: 0.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 19
Temperature: 1.028571
Total energy: -558.955682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.955682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.919511 (E_RNA)
where:
Base-Base interactions energy: -376.412
where: short stacking energy: -170.518
Base-Backbone interact. energy: 0.618
local terms energy: -188.125728
where:
bonds (distance) C4'-P energy: -38.091
bonds (distance) P-C4' energy: -45.806
flat angles C4'-P-C4' energy: -48.238
flat angles P-C4'-P energy: -13.289
tors. eta vs tors. theta energy: -42.702
Dist. restrs. and SS energy: 4.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 19
Temperature: 1.092857
Total energy: -481.552747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.552747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.635513 (E_RNA)
where:
Base-Base interactions energy: -322.232
where: short stacking energy: -165.484
Base-Backbone interact. energy: 0.380
local terms energy: -174.783287
where:
bonds (distance) C4'-P energy: -30.281
bonds (distance) P-C4' energy: -46.108
flat angles C4'-P-C4' energy: -48.065
flat angles P-C4'-P energy: -23.264
tors. eta vs tors. theta energy: -27.066
Dist. restrs. and SS energy: 15.083 (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: 2
=====================================
Write number: 19
Temperature: 1.157143
Total energy: -395.941872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.941872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.823618 (E_RNA)
where:
Base-Base interactions energy: -266.058
where: short stacking energy: -113.457
Base-Backbone interact. energy: -3.019
local terms energy: -138.746663
where:
bonds (distance) C4'-P energy: -36.335
bonds (distance) P-C4' energy: -20.932
flat angles C4'-P-C4' energy: -35.884
flat angles P-C4'-P energy: -30.283
tors. eta vs tors. theta energy: -15.312
Dist. restrs. and SS energy: 11.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 19
Temperature: 1.221429
Total energy: -393.192118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.192118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.172073 (E_RNA)
where:
Base-Base interactions energy: -252.309
where: short stacking energy: -100.369
Base-Backbone interact. energy: -0.236
local terms energy: -160.627419
where:
bonds (distance) C4'-P energy: -44.423
bonds (distance) P-C4' energy: -40.414
flat angles C4'-P-C4' energy: -38.579
flat angles P-C4'-P energy: -26.354
tors. eta vs tors. theta energy: -10.857
Dist. restrs. and SS energy: 19.980 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 19
Temperature: 1.285714
Total energy: -355.360335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.360335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.831684 (E_RNA)
where:
Base-Base interactions energy: -235.703
where: short stacking energy: -104.502
Base-Backbone interact. energy: -1.569
local terms energy: -135.559708
where:
bonds (distance) C4'-P energy: -28.151
bonds (distance) P-C4' energy: -40.279
flat angles C4'-P-C4' energy: -34.454
flat angles P-C4'-P energy: -16.320
tors. eta vs tors. theta energy: -16.356
Dist. restrs. and SS energy: 17.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 19
Temperature: 1.350000
Total energy: -194.948057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.948057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.324321 (E_RNA)
where:
Base-Base interactions energy: -128.171
where: short stacking energy: -63.621
Base-Backbone interact. energy: -1.652
local terms energy: -98.501619
where:
bonds (distance) C4'-P energy: -27.298
bonds (distance) P-C4' energy: -35.592
flat angles C4'-P-C4' energy: -37.195
flat angles P-C4'-P energy: -5.921
tors. eta vs tors. theta energy: 7.505
Dist. restrs. and SS energy: 33.376 (S_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: 20
Temperature: 0.900000
Total energy: -624.667743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.667743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.885562 (E_RNA)
where:
Base-Base interactions energy: -415.423
where: short stacking energy: -183.417
Base-Backbone interact. energy: -1.000
local terms energy: -209.463056
where:
bonds (distance) C4'-P energy: -44.227
bonds (distance) P-C4' energy: -48.202
flat angles C4'-P-C4' energy: -49.267
flat angles P-C4'-P energy: -32.280
tors. eta vs tors. theta energy: -35.487
Dist. restrs. and SS energy: 1.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 20
Temperature: 0.964286
Total energy: -558.771990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.771990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.567880 (E_RNA)
where:
Base-Base interactions energy: -383.118
where: short stacking energy: -155.897
Base-Backbone interact. energy: -1.164
local terms energy: -199.285678
where:
bonds (distance) C4'-P energy: -45.141
bonds (distance) P-C4' energy: -44.978
flat angles C4'-P-C4' energy: -46.971
flat angles P-C4'-P energy: -31.743
tors. eta vs tors. theta energy: -30.453
Dist. restrs. and SS energy: 24.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 20
Temperature: 1.028571
Total energy: -549.615466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.615466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.328164 (E_RNA)
where:
Base-Base interactions energy: -367.478
where: short stacking energy: -162.292
Base-Backbone interact. energy: 0.337
local terms energy: -187.187573
where:
bonds (distance) C4'-P energy: -48.240
bonds (distance) P-C4' energy: -43.823
flat angles C4'-P-C4' energy: -34.544
flat angles P-C4'-P energy: -28.982
tors. eta vs tors. theta energy: -31.598
Dist. restrs. and SS energy: 4.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 20
Temperature: 1.092857
Total energy: -502.837472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.837472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.862188 (E_RNA)
where:
Base-Base interactions energy: -339.196
where: short stacking energy: -166.594
Base-Backbone interact. energy: -0.843
local terms energy: -177.822810
where:
bonds (distance) C4'-P energy: -31.173
bonds (distance) P-C4' energy: -37.887
flat angles C4'-P-C4' energy: -47.815
flat angles P-C4'-P energy: -28.497
tors. eta vs tors. theta energy: -32.452
Dist. restrs. and SS energy: 15.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 20
Temperature: 1.157143
Total energy: -440.571082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.571082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.341552 (E_RNA)
where:
Base-Base interactions energy: -281.477
where: short stacking energy: -140.564
Base-Backbone interact. energy: -0.726
local terms energy: -175.138323
where:
bonds (distance) C4'-P energy: -31.243
bonds (distance) P-C4' energy: -50.678
flat angles C4'-P-C4' energy: -34.763
flat angles P-C4'-P energy: -26.004
tors. eta vs tors. theta energy: -32.450
Dist. restrs. and SS energy: 16.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 20
Temperature: 1.221429
Total energy: -388.562661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.562661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.402386 (E_RNA)
where:
Base-Base interactions energy: -240.844
where: short stacking energy: -98.426
Base-Backbone interact. energy: -0.188
local terms energy: -163.370119
where:
bonds (distance) C4'-P energy: -38.690
bonds (distance) P-C4' energy: -46.423
flat angles C4'-P-C4' energy: -32.841
flat angles P-C4'-P energy: -29.990
tors. eta vs tors. theta energy: -15.427
Dist. restrs. and SS energy: 15.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 20
Temperature: 1.285714
Total energy: -316.770758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.770758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.654520 (E_RNA)
where:
Base-Base interactions energy: -199.818
where: short stacking energy: -94.473
Base-Backbone interact. energy: -0.886
local terms energy: -133.950742
where:
bonds (distance) C4'-P energy: -41.178
bonds (distance) P-C4' energy: -38.723
flat angles C4'-P-C4' energy: -28.891
flat angles P-C4'-P energy: -20.449
tors. eta vs tors. theta energy: -4.709
Dist. restrs. and SS energy: 17.884 (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: 1
=====================================
Write number: 20
Temperature: 1.350000
Total energy: -229.382370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.382370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.339942 (E_RNA)
where:
Base-Base interactions energy: -147.106
where: short stacking energy: -89.168
Base-Backbone interact. energy: -0.222
local terms energy: -113.012015
where:
bonds (distance) C4'-P energy: -23.535
bonds (distance) P-C4' energy: -41.949
flat angles C4'-P-C4' energy: -28.014
flat angles P-C4'-P energy: -21.178
tors. eta vs tors. theta energy: 1.664
Dist. restrs. and SS energy: 30.958 (S_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: 21
Temperature: 0.900000
Total energy: -621.529477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.529477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.608717 (E_RNA)
where:
Base-Base interactions energy: -417.245
where: short stacking energy: -202.884
Base-Backbone interact. energy: -1.820
local terms energy: -204.543249
where:
bonds (distance) C4'-P energy: -44.208
bonds (distance) P-C4' energy: -48.930
flat angles C4'-P-C4' energy: -44.803
flat angles P-C4'-P energy: -27.972
tors. eta vs tors. theta energy: -38.630
Dist. restrs. and SS energy: 2.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 21
Temperature: 0.964286
Total energy: -592.728530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.728530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.270310 (E_RNA)
where:
Base-Base interactions energy: -397.181
where: short stacking energy: -171.681
Base-Backbone interact. energy: -1.239
local terms energy: -198.850300
where:
bonds (distance) C4'-P energy: -41.825
bonds (distance) P-C4' energy: -48.710
flat angles C4'-P-C4' energy: -37.642
flat angles P-C4'-P energy: -33.289
tors. eta vs tors. theta energy: -37.385
Dist. restrs. and SS energy: 4.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 21
Temperature: 1.028571
Total energy: -556.831091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.831091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.242848 (E_RNA)
where:
Base-Base interactions energy: -388.919
where: short stacking energy: -144.186
Base-Backbone interact. energy: 0.597
local terms energy: -192.920256
where:
bonds (distance) C4'-P energy: -39.502
bonds (distance) P-C4' energy: -51.121
flat angles C4'-P-C4' energy: -41.049
flat angles P-C4'-P energy: -28.111
tors. eta vs tors. theta energy: -33.138
Dist. restrs. and SS energy: 24.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 21
Temperature: 1.092857
Total energy: -495.954037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.954037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.461215 (E_RNA)
where:
Base-Base interactions energy: -330.124
where: short stacking energy: -149.811
Base-Backbone interact. energy: -1.168
local terms energy: -182.168961
where:
bonds (distance) C4'-P energy: -33.989
bonds (distance) P-C4' energy: -35.940
flat angles C4'-P-C4' energy: -48.800
flat angles P-C4'-P energy: -29.935
tors. eta vs tors. theta energy: -33.505
Dist. restrs. and SS energy: 17.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 21
Temperature: 1.157143
Total energy: -438.505677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.505677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.181276 (E_RNA)
where:
Base-Base interactions energy: -278.104
where: short stacking energy: -134.936
Base-Backbone interact. energy: 1.258
local terms energy: -169.334721
where:
bonds (distance) C4'-P energy: -42.632
bonds (distance) P-C4' energy: -44.107
flat angles C4'-P-C4' energy: -36.275
flat angles P-C4'-P energy: -19.261
tors. eta vs tors. theta energy: -27.060
Dist. restrs. and SS energy: 7.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 21
Temperature: 1.221429
Total energy: -403.275189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.275189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.596913 (E_RNA)
where:
Base-Base interactions energy: -273.277
where: short stacking energy: -119.259
Base-Backbone interact. energy: -0.993
local terms energy: -153.327501
where:
bonds (distance) C4'-P energy: -33.888
bonds (distance) P-C4' energy: -47.207
flat angles C4'-P-C4' energy: -35.699
flat angles P-C4'-P energy: -19.611
tors. eta vs tors. theta energy: -16.923
Dist. restrs. and SS energy: 24.322 (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: 8
=====================================
Write number: 21
Temperature: 1.285714
Total energy: -373.191044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.191044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.206084 (E_RNA)
where:
Base-Base interactions energy: -246.525
where: short stacking energy: -110.366
Base-Backbone interact. energy: -3.724
local terms energy: -133.957493
where:
bonds (distance) C4'-P energy: -37.558
bonds (distance) P-C4' energy: -43.495
flat angles C4'-P-C4' energy: -23.158
flat angles P-C4'-P energy: -19.392
tors. eta vs tors. theta energy: -10.354
Dist. restrs. and SS energy: 11.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 21
Temperature: 1.350000
Total energy: -219.428986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.428986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.824355 (E_RNA)
where:
Base-Base interactions energy: -116.284
where: short stacking energy: -79.055
Base-Backbone interact. energy: -2.101
local terms energy: -126.439598
where:
bonds (distance) C4'-P energy: -35.755
bonds (distance) P-C4' energy: -37.439
flat angles C4'-P-C4' energy: -30.442
flat angles P-C4'-P energy: -19.413
tors. eta vs tors. theta energy: -3.391
Dist. restrs. and SS energy: 25.395 (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: 6
=====================================
Write number: 22
Temperature: 0.900000
Total energy: -620.357306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.357306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.955482 (E_RNA)
where:
Base-Base interactions energy: -414.854
where: short stacking energy: -193.428
Base-Backbone interact. energy: 0.586
local terms energy: -207.687357
where:
bonds (distance) C4'-P energy: -44.280
bonds (distance) P-C4' energy: -47.867
flat angles C4'-P-C4' energy: -50.083
flat angles P-C4'-P energy: -23.451
tors. eta vs tors. theta energy: -42.007
Dist. restrs. and SS energy: 1.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 22
Temperature: 0.964286
Total energy: -591.205895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.205895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.776952 (E_RNA)
where:
Base-Base interactions energy: -413.588
where: short stacking energy: -170.589
Base-Backbone interact. energy: 0.329
local terms energy: -180.517763
where:
bonds (distance) C4'-P energy: -35.566
bonds (distance) P-C4' energy: -49.620
flat angles C4'-P-C4' energy: -50.608
flat angles P-C4'-P energy: -19.657
tors. eta vs tors. theta energy: -25.067
Dist. restrs. and SS energy: 2.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 22
Temperature: 1.028571
Total energy: -527.431037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.431037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.714707 (E_RNA)
where:
Base-Base interactions energy: -373.443
where: short stacking energy: -148.799
Base-Backbone interact. energy: 0.347
local terms energy: -179.618014
where:
bonds (distance) C4'-P energy: -43.612
bonds (distance) P-C4' energy: -42.085
flat angles C4'-P-C4' energy: -46.940
flat angles P-C4'-P energy: -21.953
tors. eta vs tors. theta energy: -25.028
Dist. restrs. and SS energy: 25.284 (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: 7
=====================================
Write number: 22
Temperature: 1.092857
Total energy: -518.944329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.944329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.873475 (E_RNA)
where:
Base-Base interactions energy: -346.353
where: short stacking energy: -158.163
Base-Backbone interact. energy: 0.517
local terms energy: -189.037394
where:
bonds (distance) C4'-P energy: -40.275
bonds (distance) P-C4' energy: -43.278
flat angles C4'-P-C4' energy: -43.272
flat angles P-C4'-P energy: -32.293
tors. eta vs tors. theta energy: -29.919
Dist. restrs. and SS energy: 15.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 22
Temperature: 1.157143
Total energy: -416.950086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.950086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.198011 (E_RNA)
where:
Base-Base interactions energy: -271.394
where: short stacking energy: -128.143
Base-Backbone interact. energy: 0.611
local terms energy: -157.415051
where:
bonds (distance) C4'-P energy: -41.491
bonds (distance) P-C4' energy: -34.401
flat angles C4'-P-C4' energy: -40.097
flat angles P-C4'-P energy: -21.613
tors. eta vs tors. theta energy: -19.813
Dist. restrs. and SS energy: 11.248 (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: 2
=====================================
Write number: 22
Temperature: 1.221429
Total energy: -431.470714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.470714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.841151 (E_RNA)
where:
Base-Base interactions energy: -301.614
where: short stacking energy: -141.101
Base-Backbone interact. energy: 0.015
local terms energy: -148.242453
where:
bonds (distance) C4'-P energy: -36.752
bonds (distance) P-C4' energy: -38.177
flat angles C4'-P-C4' energy: -36.566
flat angles P-C4'-P energy: -17.051
tors. eta vs tors. theta energy: -19.697
Dist. restrs. and SS energy: 18.370 (S_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: 1.285714
Total energy: -327.144567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.144567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.322662 (E_RNA)
where:
Base-Base interactions energy: -210.303
where: short stacking energy: -95.967
Base-Backbone interact. energy: -1.295
local terms energy: -134.423920
where:
bonds (distance) C4'-P energy: -37.282
bonds (distance) P-C4' energy: -37.152
flat angles C4'-P-C4' energy: -26.329
flat angles P-C4'-P energy: -21.011
tors. eta vs tors. theta energy: -12.649
Dist. restrs. and SS energy: 18.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 22
Temperature: 1.350000
Total energy: -239.965271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.965271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.641542 (E_RNA)
where:
Base-Base interactions energy: -123.703
where: short stacking energy: -63.118
Base-Backbone interact. energy: 1.668
local terms energy: -139.607293
where:
bonds (distance) C4'-P energy: -34.387
bonds (distance) P-C4' energy: -44.371
flat angles C4'-P-C4' energy: -32.175
flat angles P-C4'-P energy: -24.573
tors. eta vs tors. theta energy: -4.101
Dist. restrs. and SS energy: 21.676 (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: 23
Temperature: 0.900000
Total energy: -632.432813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.432813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.836742 (E_RNA)
where:
Base-Base interactions energy: -428.146
where: short stacking energy: -194.729
Base-Backbone interact. energy: 0.151
local terms energy: -205.841829
where:
bonds (distance) C4'-P energy: -45.933
bonds (distance) P-C4' energy: -47.724
flat angles C4'-P-C4' energy: -49.265
flat angles P-C4'-P energy: -26.587
tors. eta vs tors. theta energy: -36.333
Dist. restrs. and SS energy: 1.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 23
Temperature: 0.964286
Total energy: -587.895495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.895495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.676779 (E_RNA)
where:
Base-Base interactions energy: -412.097
where: short stacking energy: -177.054
Base-Backbone interact. energy: 0.340
local terms energy: -178.920137
where:
bonds (distance) C4'-P energy: -41.503
bonds (distance) P-C4' energy: -43.274
flat angles C4'-P-C4' energy: -50.673
flat angles P-C4'-P energy: -17.830
tors. eta vs tors. theta energy: -25.641
Dist. restrs. and SS energy: 2.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 23
Temperature: 1.028571
Total energy: -517.112472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.112472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.132230 (E_RNA)
where:
Base-Base interactions energy: -365.894
where: short stacking energy: -149.511
Base-Backbone interact. energy: 3.389
local terms energy: -178.628114
where:
bonds (distance) C4'-P energy: -39.883
bonds (distance) P-C4' energy: -42.448
flat angles C4'-P-C4' energy: -47.339
flat angles P-C4'-P energy: -18.999
tors. eta vs tors. theta energy: -29.960
Dist. restrs. and SS energy: 24.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 23
Temperature: 1.092857
Total energy: -535.205412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.205412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.844849 (E_RNA)
where:
Base-Base interactions energy: -368.777
where: short stacking energy: -173.547
Base-Backbone interact. energy: -0.378
local terms energy: -181.690111
where:
bonds (distance) C4'-P energy: -42.201
bonds (distance) P-C4' energy: -43.212
flat angles C4'-P-C4' energy: -27.611
flat angles P-C4'-P energy: -32.309
tors. eta vs tors. theta energy: -36.358
Dist. restrs. and SS energy: 15.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 23
Temperature: 1.157143
Total energy: -458.615536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.615536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.264703 (E_RNA)
where:
Base-Base interactions energy: -310.689
where: short stacking energy: -134.520
Base-Backbone interact. energy: 1.123
local terms energy: -159.699099
where:
bonds (distance) C4'-P energy: -37.566
bonds (distance) P-C4' energy: -42.701
flat angles C4'-P-C4' energy: -32.090
flat angles P-C4'-P energy: -24.982
tors. eta vs tors. theta energy: -22.361
Dist. restrs. and SS energy: 10.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 23
Temperature: 1.221429
Total energy: -433.500249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.500249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.739395 (E_RNA)
where:
Base-Base interactions energy: -291.253
where: short stacking energy: -102.337
Base-Backbone interact. energy: -1.343
local terms energy: -151.143145
where:
bonds (distance) C4'-P energy: -43.965
bonds (distance) P-C4' energy: -46.543
flat angles C4'-P-C4' energy: -37.689
flat angles P-C4'-P energy: -15.961
tors. eta vs tors. theta energy: -6.984
Dist. restrs. and SS energy: 10.239 (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: 8
=====================================
Write number: 23
Temperature: 1.285714
Total energy: -346.095430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.095430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.302251 (E_RNA)
where:
Base-Base interactions energy: -223.082
where: short stacking energy: -88.113
Base-Backbone interact. energy: 0.579
local terms energy: -138.799553
where:
bonds (distance) C4'-P energy: -36.559
bonds (distance) P-C4' energy: -42.600
flat angles C4'-P-C4' energy: -24.994
flat angles P-C4'-P energy: -24.507
tors. eta vs tors. theta energy: -10.139
Dist. restrs. and SS energy: 15.207 (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: 1
=====================================
Write number: 23
Temperature: 1.350000
Total energy: -285.803505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.803505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.185564 (E_RNA)
where:
Base-Base interactions energy: -159.349
where: short stacking energy: -90.304
Base-Backbone interact. energy: 4.505
local terms energy: -149.341321
where:
bonds (distance) C4'-P energy: -36.905
bonds (distance) P-C4' energy: -42.291
flat angles C4'-P-C4' energy: -40.054
flat angles P-C4'-P energy: -21.637
tors. eta vs tors. theta energy: -8.454
Dist. restrs. and SS energy: 18.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 24
Temperature: 0.900000
Total energy: -638.178670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.178670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.749496 (E_RNA)
where:
Base-Base interactions energy: -427.960
where: short stacking energy: -192.536
Base-Backbone interact. energy: -1.773
local terms energy: -209.016489
where:
bonds (distance) C4'-P energy: -50.527
bonds (distance) P-C4' energy: -46.370
flat angles C4'-P-C4' energy: -44.794
flat angles P-C4'-P energy: -32.380
tors. eta vs tors. theta energy: -34.945
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: 2, replica: 5
=====================================
Write number: 24
Temperature: 0.964286
Total energy: -603.536330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.536330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.195388 (E_RNA)
where:
Base-Base interactions energy: -411.399
where: short stacking energy: -182.832
Base-Backbone interact. energy: 2.414
local terms energy: -196.210194
where:
bonds (distance) C4'-P energy: -38.878
bonds (distance) P-C4' energy: -51.643
flat angles C4'-P-C4' energy: -38.571
flat angles P-C4'-P energy: -32.374
tors. eta vs tors. theta energy: -34.744
Dist. restrs. and SS energy: 1.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 24
Temperature: 1.028571
Total energy: -591.525696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.525696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.525752 (E_RNA)
where:
Base-Base interactions energy: -397.209
where: short stacking energy: -170.654
Base-Backbone interact. energy: -0.851
local terms energy: -203.465394
where:
bonds (distance) C4'-P energy: -44.917
bonds (distance) P-C4' energy: -42.590
flat angles C4'-P-C4' energy: -43.345
flat angles P-C4'-P energy: -33.485
tors. eta vs tors. theta energy: -39.127
Dist. restrs. and SS energy: 10.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 24
Temperature: 1.092857
Total energy: -530.588088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.588088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.213992 (E_RNA)
where:
Base-Base interactions energy: -385.078
where: short stacking energy: -166.908
Base-Backbone interact. energy: -0.824
local terms energy: -170.312325
where:
bonds (distance) C4'-P energy: -34.870
bonds (distance) P-C4' energy: -39.209
flat angles C4'-P-C4' energy: -42.267
flat angles P-C4'-P energy: -27.164
tors. eta vs tors. theta energy: -26.803
Dist. restrs. and SS energy: 25.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 24
Temperature: 1.157143
Total energy: -431.365743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.365743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.945781 (E_RNA)
where:
Base-Base interactions energy: -293.787
where: short stacking energy: -119.113
Base-Backbone interact. energy: 0.073
local terms energy: -148.230961
where:
bonds (distance) C4'-P energy: -31.604
bonds (distance) P-C4' energy: -47.778
flat angles C4'-P-C4' energy: -36.510
flat angles P-C4'-P energy: -21.350
tors. eta vs tors. theta energy: -10.988
Dist. restrs. and SS energy: 10.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 24
Temperature: 1.221429
Total energy: -436.640943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.640943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.944554 (E_RNA)
where:
Base-Base interactions energy: -290.749
where: short stacking energy: -108.348
Base-Backbone interact. energy: 2.372
local terms energy: -158.566821
where:
bonds (distance) C4'-P energy: -43.116
bonds (distance) P-C4' energy: -37.916
flat angles C4'-P-C4' energy: -36.321
flat angles P-C4'-P energy: -23.640
tors. eta vs tors. theta energy: -17.575
Dist. restrs. and SS energy: 10.304 (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: 8
=====================================
Write number: 24
Temperature: 1.285714
Total energy: -359.802096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.802096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.852422 (E_RNA)
where:
Base-Base interactions energy: -239.462
where: short stacking energy: -98.665
Base-Backbone interact. energy: -1.333
local terms energy: -146.058179
where:
bonds (distance) C4'-P energy: -43.157
bonds (distance) P-C4' energy: -43.888
flat angles C4'-P-C4' energy: -25.313
flat angles P-C4'-P energy: -23.368
tors. eta vs tors. theta energy: -10.331
Dist. restrs. and SS energy: 27.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 24
Temperature: 1.350000
Total energy: -235.909963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.909963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.229408 (E_RNA)
where:
Base-Base interactions energy: -144.098
where: short stacking energy: -75.962
Base-Backbone interact. energy: -0.949
local terms energy: -116.182081
where:
bonds (distance) C4'-P energy: -41.086
bonds (distance) P-C4' energy: -44.956
flat angles C4'-P-C4' energy: -12.705
flat angles P-C4'-P energy: -10.361
tors. eta vs tors. theta energy: -7.074
Dist. restrs. and SS energy: 25.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 25
Temperature: 0.900000
Total energy: -622.356268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.356268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.402842 (E_RNA)
where:
Base-Base interactions energy: -407.318
where: short stacking energy: -186.276
Base-Backbone interact. energy: -1.218
local terms energy: -215.865946
where:
bonds (distance) C4'-P energy: -41.583
bonds (distance) P-C4' energy: -55.195
flat angles C4'-P-C4' energy: -47.764
flat angles P-C4'-P energy: -29.778
tors. eta vs tors. theta energy: -41.545
Dist. restrs. and SS energy: 2.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 25
Temperature: 0.964286
Total energy: -601.136676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.136676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.283593 (E_RNA)
where:
Base-Base interactions energy: -420.425
where: short stacking energy: -186.599
Base-Backbone interact. energy: 0.757
local terms energy: -195.615621
where:
bonds (distance) C4'-P energy: -39.558
bonds (distance) P-C4' energy: -41.133
flat angles C4'-P-C4' energy: -40.001
flat angles P-C4'-P energy: -38.332
tors. eta vs tors. theta energy: -36.592
Dist. restrs. and SS energy: 14.147 (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: 25
Temperature: 1.028571
Total energy: -587.150410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.150410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.438877 (E_RNA)
where:
Base-Base interactions energy: -410.525
where: short stacking energy: -187.244
Base-Backbone interact. energy: 6.321
local terms energy: -189.235475
where:
bonds (distance) C4'-P energy: -44.901
bonds (distance) P-C4' energy: -43.982
flat angles C4'-P-C4' energy: -44.672
flat angles P-C4'-P energy: -22.161
tors. eta vs tors. theta energy: -33.519
Dist. restrs. and SS energy: 6.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 25
Temperature: 1.092857
Total energy: -529.465677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.465677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.124681 (E_RNA)
where:
Base-Base interactions energy: -371.549
where: short stacking energy: -151.673
Base-Backbone interact. energy: 0.413
local terms energy: -183.988244
where:
bonds (distance) C4'-P energy: -42.061
bonds (distance) P-C4' energy: -44.117
flat angles C4'-P-C4' energy: -37.629
flat angles P-C4'-P energy: -33.341
tors. eta vs tors. theta energy: -26.841
Dist. restrs. and SS energy: 25.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 25
Temperature: 1.157143
Total energy: -459.857878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.857878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.229829 (E_RNA)
where:
Base-Base interactions energy: -299.231
where: short stacking energy: -135.085
Base-Backbone interact. energy: -0.845
local terms energy: -172.154209
where:
bonds (distance) C4'-P energy: -37.056
bonds (distance) P-C4' energy: -42.113
flat angles C4'-P-C4' energy: -39.518
flat angles P-C4'-P energy: -30.592
tors. eta vs tors. theta energy: -22.876
Dist. restrs. and SS energy: 12.372 (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: 4
=====================================
Write number: 25
Temperature: 1.221429
Total energy: -448.057551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.057551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.886122 (E_RNA)
where:
Base-Base interactions energy: -299.529
where: short stacking energy: -126.063
Base-Backbone interact. energy: 0.920
local terms energy: -159.277089
where:
bonds (distance) C4'-P energy: -39.137
bonds (distance) P-C4' energy: -28.361
flat angles C4'-P-C4' energy: -48.041
flat angles P-C4'-P energy: -32.415
tors. eta vs tors. theta energy: -11.324
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: 7, replica: 8
=====================================
Write number: 25
Temperature: 1.285714
Total energy: -350.683912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.683912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.894459 (E_RNA)
where:
Base-Base interactions energy: -227.864
where: short stacking energy: -98.769
Base-Backbone interact. energy: 1.063
local terms energy: -143.093773
where:
bonds (distance) C4'-P energy: -40.858
bonds (distance) P-C4' energy: -34.955
flat angles C4'-P-C4' energy: -34.339
flat angles P-C4'-P energy: -17.107
tors. eta vs tors. theta energy: -15.835
Dist. restrs. and SS energy: 19.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 25
Temperature: 1.350000
Total energy: -239.727279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.727279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.034670 (E_RNA)
where:
Base-Base interactions energy: -128.103
where: short stacking energy: -72.407
Base-Backbone interact. energy: 3.789
local terms energy: -135.720698
where:
bonds (distance) C4'-P energy: -40.212
bonds (distance) P-C4' energy: -42.119
flat angles C4'-P-C4' energy: -29.435
flat angles P-C4'-P energy: -23.718
tors. eta vs tors. theta energy: -0.236
Dist. restrs. and SS energy: 20.307 (S_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: 26
Temperature: 0.900000
Total energy: -608.323577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.323577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.257271 (E_RNA)
where:
Base-Base interactions energy: -409.662
where: short stacking energy: -175.982
Base-Backbone interact. energy: -2.591
local terms energy: -197.003575
where:
bonds (distance) C4'-P energy: -40.737
bonds (distance) P-C4' energy: -49.551
flat angles C4'-P-C4' energy: -48.188
flat angles P-C4'-P energy: -24.067
tors. eta vs tors. theta energy: -34.461
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: 2, replica: 7
=====================================
Write number: 26
Temperature: 0.964286
Total energy: -607.282615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.282615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.154549 (E_RNA)
where:
Base-Base interactions energy: -425.617
where: short stacking energy: -192.113
Base-Backbone interact. energy: -2.092
local terms energy: -194.444990
where:
bonds (distance) C4'-P energy: -44.779
bonds (distance) P-C4' energy: -38.272
flat angles C4'-P-C4' energy: -43.279
flat angles P-C4'-P energy: -31.638
tors. eta vs tors. theta energy: -36.477
Dist. restrs. and SS energy: 14.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 26
Temperature: 1.028571
Total energy: -605.919270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.919270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.731700 (E_RNA)
where:
Base-Base interactions energy: -403.198
where: short stacking energy: -181.376
Base-Backbone interact. energy: 2.280
local terms energy: -206.814247
where:
bonds (distance) C4'-P energy: -39.252
bonds (distance) P-C4' energy: -54.072
flat angles C4'-P-C4' energy: -48.081
flat angles P-C4'-P energy: -33.068
tors. eta vs tors. theta energy: -32.342
Dist. restrs. and SS energy: 1.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 26
Temperature: 1.092857
Total energy: -512.234783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.234783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.862868 (E_RNA)
where:
Base-Base interactions energy: -358.748
where: short stacking energy: -144.957
Base-Backbone interact. energy: 0.800
local terms energy: -183.914139
where:
bonds (distance) C4'-P energy: -38.733
bonds (distance) P-C4' energy: -39.226
flat angles C4'-P-C4' energy: -48.839
flat angles P-C4'-P energy: -32.160
tors. eta vs tors. theta energy: -24.956
Dist. restrs. and SS energy: 29.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 26
Temperature: 1.157143
Total energy: -501.999833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.999833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.866680 (E_RNA)
where:
Base-Base interactions energy: -340.004
where: short stacking energy: -155.517
Base-Backbone interact. energy: -2.364
local terms energy: -174.498291
where:
bonds (distance) C4'-P energy: -40.335
bonds (distance) P-C4' energy: -42.199
flat angles C4'-P-C4' energy: -39.807
flat angles P-C4'-P energy: -18.746
tors. eta vs tors. theta energy: -33.411
Dist. restrs. and SS energy: 14.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 26
Temperature: 1.221429
Total energy: -469.741437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.741437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.533976 (E_RNA)
where:
Base-Base interactions energy: -300.934
where: short stacking energy: -145.613
Base-Backbone interact. energy: -1.208
local terms energy: -178.391506
where:
bonds (distance) C4'-P energy: -46.350
bonds (distance) P-C4' energy: -37.393
flat angles C4'-P-C4' energy: -44.979
flat angles P-C4'-P energy: -24.372
tors. eta vs tors. theta energy: -25.297
Dist. restrs. and SS energy: 10.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 26
Temperature: 1.285714
Total energy: -357.963287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.963287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.020901 (E_RNA)
where:
Base-Base interactions energy: -243.886
where: short stacking energy: -108.068
Base-Backbone interact. energy: -0.604
local terms energy: -118.530239
where:
bonds (distance) C4'-P energy: -33.106
bonds (distance) P-C4' energy: -40.506
flat angles C4'-P-C4' energy: -29.404
flat angles P-C4'-P energy: -10.666
tors. eta vs tors. theta energy: -4.849
Dist. restrs. and SS energy: 5.058 (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: 1
=====================================
Write number: 26
Temperature: 1.350000
Total energy: -251.627932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.627932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.575136 (E_RNA)
where:
Base-Base interactions energy: -132.745
where: short stacking energy: -83.198
Base-Backbone interact. energy: -0.134
local terms energy: -144.696374
where:
bonds (distance) C4'-P energy: -41.986
bonds (distance) P-C4' energy: -39.010
flat angles C4'-P-C4' energy: -31.096
flat angles P-C4'-P energy: -21.478
tors. eta vs tors. theta energy: -11.127
Dist. restrs. and SS energy: 25.947 (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: 6
=====================================
Write number: 27
Temperature: 0.900000
Total energy: -595.713539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.713539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.032778 (E_RNA)
where:
Base-Base interactions energy: -387.929
where: short stacking energy: -172.951
Base-Backbone interact. energy: -0.700
local terms energy: -209.403814
where:
bonds (distance) C4'-P energy: -41.448
bonds (distance) P-C4' energy: -54.769
flat angles C4'-P-C4' energy: -47.796
flat angles P-C4'-P energy: -30.829
tors. eta vs tors. theta energy: -34.562
Dist. restrs. and SS energy: 2.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 27
Temperature: 0.964286
Total energy: -634.968362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.968362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.167246 (E_RNA)
where:
Base-Base interactions energy: -454.878
where: short stacking energy: -207.158
Base-Backbone interact. energy: 5.207
local terms energy: -186.495468
where:
bonds (distance) C4'-P energy: -37.029
bonds (distance) P-C4' energy: -39.289
flat angles C4'-P-C4' energy: -39.092
flat angles P-C4'-P energy: -28.576
tors. eta vs tors. theta energy: -42.509
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: 3, replica: 7
=====================================
Write number: 27
Temperature: 1.028571
Total energy: -566.805724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.805724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.067841 (E_RNA)
where:
Base-Base interactions energy: -394.927
where: short stacking energy: -180.723
Base-Backbone interact. energy: -1.984
local terms energy: -183.156562
where:
bonds (distance) C4'-P energy: -41.158
bonds (distance) P-C4' energy: -38.235
flat angles C4'-P-C4' energy: -45.346
flat angles P-C4'-P energy: -28.303
tors. eta vs tors. theta energy: -30.114
Dist. restrs. and SS energy: 13.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 27
Temperature: 1.092857
Total energy: -519.170599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.170599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.907280 (E_RNA)
where:
Base-Base interactions energy: -376.759
where: short stacking energy: -151.692
Base-Backbone interact. energy: -2.035
local terms energy: -166.112697
where:
bonds (distance) C4'-P energy: -37.907
bonds (distance) P-C4' energy: -45.580
flat angles C4'-P-C4' energy: -31.369
flat angles P-C4'-P energy: -25.589
tors. eta vs tors. theta energy: -25.668
Dist. restrs. and SS energy: 25.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 27
Temperature: 1.157143
Total energy: -489.876925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.876925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.798237 (E_RNA)
where:
Base-Base interactions energy: -340.022
where: short stacking energy: -146.892
Base-Backbone interact. energy: -1.165
local terms energy: -165.611027
where:
bonds (distance) C4'-P energy: -33.616
bonds (distance) P-C4' energy: -41.867
flat angles C4'-P-C4' energy: -43.423
flat angles P-C4'-P energy: -26.050
tors. eta vs tors. theta energy: -20.655
Dist. restrs. and SS energy: 16.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 27
Temperature: 1.221429
Total energy: -439.097021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.097021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.160980 (E_RNA)
where:
Base-Base interactions energy: -298.365
where: short stacking energy: -123.460
Base-Backbone interact. energy: -1.362
local terms energy: -152.434587
where:
bonds (distance) C4'-P energy: -47.520
bonds (distance) P-C4' energy: -33.857
flat angles C4'-P-C4' energy: -34.748
flat angles P-C4'-P energy: -20.432
tors. eta vs tors. theta energy: -15.878
Dist. restrs. and SS energy: 13.064 (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: 8
=====================================
Write number: 27
Temperature: 1.285714
Total energy: -362.228563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.228563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.224354 (E_RNA)
where:
Base-Base interactions energy: -266.312
where: short stacking energy: -121.635
Base-Backbone interact. energy: 3.581
local terms energy: -112.492610
where:
bonds (distance) C4'-P energy: -28.638
bonds (distance) P-C4' energy: -31.248
flat angles C4'-P-C4' energy: -15.034
flat angles P-C4'-P energy: -25.033
tors. eta vs tors. theta energy: -12.540
Dist. restrs. and SS energy: 12.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 27
Temperature: 1.350000
Total energy: -231.600032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.600032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.300318 (E_RNA)
where:
Base-Base interactions energy: -126.503
where: short stacking energy: -65.276
Base-Backbone interact. energy: -0.800
local terms energy: -125.997038
where:
bonds (distance) C4'-P energy: -36.907
bonds (distance) P-C4' energy: -30.892
flat angles C4'-P-C4' energy: -34.751
flat angles P-C4'-P energy: -24.014
tors. eta vs tors. theta energy: 0.567
Dist. restrs. and SS energy: 21.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 28
Temperature: 0.900000
Total energy: -686.171443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.171443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.795888 (E_RNA)
where:
Base-Base interactions energy: -464.035
where: short stacking energy: -224.978
Base-Backbone interact. energy: 1.731
local terms energy: -225.491820
where:
bonds (distance) C4'-P energy: -41.729
bonds (distance) P-C4' energy: -49.464
flat angles C4'-P-C4' energy: -50.233
flat angles P-C4'-P energy: -35.417
tors. eta vs tors. theta energy: -48.649
Dist. restrs. and SS energy: 1.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 28
Temperature: 0.964286
Total energy: -595.725795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.725795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.442092 (E_RNA)
where:
Base-Base interactions energy: -421.695
where: short stacking energy: -179.039
Base-Backbone interact. energy: 1.479
local terms energy: -177.225556
where:
bonds (distance) C4'-P energy: -35.681
bonds (distance) P-C4' energy: -43.423
flat angles C4'-P-C4' energy: -36.506
flat angles P-C4'-P energy: -26.813
tors. eta vs tors. theta energy: -34.803
Dist. restrs. and SS energy: 1.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 28
Temperature: 1.028571
Total energy: -578.072822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.072822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.821402 (E_RNA)
where:
Base-Base interactions energy: -403.329
where: short stacking energy: -168.504
Base-Backbone interact. energy: -0.692
local terms energy: -185.800732
where:
bonds (distance) C4'-P energy: -38.860
bonds (distance) P-C4' energy: -46.782
flat angles C4'-P-C4' energy: -40.314
flat angles P-C4'-P energy: -28.709
tors. eta vs tors. theta energy: -31.136
Dist. restrs. and SS energy: 11.749 (S_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: 28
Temperature: 1.092857
Total energy: -527.201503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.201503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.898688 (E_RNA)
where:
Base-Base interactions energy: -352.579
where: short stacking energy: -165.051
Base-Backbone interact. energy: -0.604
local terms energy: -188.715465
where:
bonds (distance) C4'-P energy: -35.837
bonds (distance) P-C4' energy: -49.666
flat angles C4'-P-C4' energy: -43.322
flat angles P-C4'-P energy: -31.934
tors. eta vs tors. theta energy: -27.956
Dist. restrs. and SS energy: 14.697 (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: 4
=====================================
Write number: 28
Temperature: 1.157143
Total energy: -497.165042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.165042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.026963 (E_RNA)
where:
Base-Base interactions energy: -346.499
where: short stacking energy: -157.918
Base-Backbone interact. energy: 1.421
local terms energy: -159.948799
where:
bonds (distance) C4'-P energy: -40.271
bonds (distance) P-C4' energy: -36.222
flat angles C4'-P-C4' energy: -29.604
flat angles P-C4'-P energy: -29.024
tors. eta vs tors. theta energy: -24.828
Dist. restrs. and SS energy: 7.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 28
Temperature: 1.221429
Total energy: -490.016380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.016380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.029708 (E_RNA)
where:
Base-Base interactions energy: -335.989
where: short stacking energy: -130.953
Base-Backbone interact. energy: -1.886
local terms energy: -159.154697
where:
bonds (distance) C4'-P energy: -36.079
bonds (distance) P-C4' energy: -44.679
flat angles C4'-P-C4' energy: -40.526
flat angles P-C4'-P energy: -22.590
tors. eta vs tors. theta energy: -15.281
Dist. restrs. and SS energy: 7.013 (S_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: 28
Temperature: 1.285714
Total energy: -381.822523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.822523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.313614 (E_RNA)
where:
Base-Base interactions energy: -274.855
where: short stacking energy: -108.918
Base-Backbone interact. energy: -2.353
local terms energy: -111.106069
where:
bonds (distance) C4'-P energy: -25.704
bonds (distance) P-C4' energy: -33.870
flat angles C4'-P-C4' energy: -26.046
flat angles P-C4'-P energy: -13.641
tors. eta vs tors. theta energy: -11.846
Dist. restrs. and SS energy: 6.491 (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: 1
=====================================
Write number: 28
Temperature: 1.350000
Total energy: -255.012498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.012498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.698318 (E_RNA)
where:
Base-Base interactions energy: -144.074
where: short stacking energy: -80.997
Base-Backbone interact. energy: -0.866
local terms energy: -128.758599
where:
bonds (distance) C4'-P energy: -33.124
bonds (distance) P-C4' energy: -44.031
flat angles C4'-P-C4' energy: -25.700
flat angles P-C4'-P energy: -20.453
tors. eta vs tors. theta energy: -5.451
Dist. restrs. and SS energy: 18.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 29
Temperature: 0.900000
Total energy: -697.714153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.714153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.979936 (E_RNA)
where:
Base-Base interactions energy: -467.664
where: short stacking energy: -215.480
Base-Backbone interact. energy: 4.827
local terms energy: -236.142652
where:
bonds (distance) C4'-P energy: -53.627
bonds (distance) P-C4' energy: -50.760
flat angles C4'-P-C4' energy: -53.507
flat angles P-C4'-P energy: -26.095
tors. eta vs tors. theta energy: -52.153
Dist. restrs. and SS energy: 1.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 29
Temperature: 0.964286
Total energy: -595.215063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.215063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.415610 (E_RNA)
where:
Base-Base interactions energy: -405.662
where: short stacking energy: -173.153
Base-Backbone interact. energy: -1.770
local terms energy: -189.983889
where:
bonds (distance) C4'-P energy: -41.084
bonds (distance) P-C4' energy: -40.697
flat angles C4'-P-C4' energy: -52.490
flat angles P-C4'-P energy: -28.876
tors. eta vs tors. theta energy: -26.837
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: 3, replica: 7
=====================================
Write number: 29
Temperature: 1.028571
Total energy: -561.774811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.774811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.023410 (E_RNA)
where:
Base-Base interactions energy: -384.772
where: short stacking energy: -165.805
Base-Backbone interact. energy: 2.384
local terms energy: -192.635829
where:
bonds (distance) C4'-P energy: -45.406
bonds (distance) P-C4' energy: -49.322
flat angles C4'-P-C4' energy: -42.783
flat angles P-C4'-P energy: -24.157
tors. eta vs tors. theta energy: -30.968
Dist. restrs. and SS energy: 13.249 (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: 29
Temperature: 1.092857
Total energy: -542.374274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.374274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.878293 (E_RNA)
where:
Base-Base interactions energy: -379.406
where: short stacking energy: -155.791
Base-Backbone interact. energy: 5.069
local terms energy: -183.540551
where:
bonds (distance) C4'-P energy: -38.089
bonds (distance) P-C4' energy: -46.725
flat angles C4'-P-C4' energy: -38.659
flat angles P-C4'-P energy: -32.641
tors. eta vs tors. theta energy: -27.426
Dist. restrs. and SS energy: 15.504 (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: 4
=====================================
Write number: 29
Temperature: 1.157143
Total energy: -462.898603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.898603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.065364 (E_RNA)
where:
Base-Base interactions energy: -299.127
where: short stacking energy: -128.389
Base-Backbone interact. energy: -2.168
local terms energy: -175.770092
where:
bonds (distance) C4'-P energy: -43.578
bonds (distance) P-C4' energy: -45.517
flat angles C4'-P-C4' energy: -29.582
flat angles P-C4'-P energy: -33.014
tors. eta vs tors. theta energy: -24.079
Dist. restrs. and SS energy: 14.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 29
Temperature: 1.221429
Total energy: -441.159447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.159447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.567727 (E_RNA)
where:
Base-Base interactions energy: -316.933
where: short stacking energy: -125.037
Base-Backbone interact. energy: 0.973
local terms energy: -132.607449
where:
bonds (distance) C4'-P energy: -31.744
bonds (distance) P-C4' energy: -33.265
flat angles C4'-P-C4' energy: -36.081
flat angles P-C4'-P energy: -16.957
tors. eta vs tors. theta energy: -14.560
Dist. restrs. and SS energy: 7.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 29
Temperature: 1.285714
Total energy: -370.566021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.566021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.845142 (E_RNA)
where:
Base-Base interactions energy: -254.607
where: short stacking energy: -125.221
Base-Backbone interact. energy: 2.617
local terms energy: -126.855269
where:
bonds (distance) C4'-P energy: -37.937
bonds (distance) P-C4' energy: -40.944
flat angles C4'-P-C4' energy: -25.666
flat angles P-C4'-P energy: -12.433
tors. eta vs tors. theta energy: -9.875
Dist. restrs. and SS energy: 8.279 (S_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: 29
Temperature: 1.350000
Total energy: -283.110184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.110184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.677945 (E_RNA)
where:
Base-Base interactions energy: -167.904
where: short stacking energy: -75.028
Base-Backbone interact. energy: -1.413
local terms energy: -133.360698
where:
bonds (distance) C4'-P energy: -27.443
bonds (distance) P-C4' energy: -42.654
flat angles C4'-P-C4' energy: -26.823
flat angles P-C4'-P energy: -27.465
tors. eta vs tors. theta energy: -8.976
Dist. restrs. and SS energy: 19.568 (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: 5
=====================================
Write number: 30
Temperature: 0.900000
Total energy: -691.948078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.948078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.468856 (E_RNA)
where:
Base-Base interactions energy: -474.049
where: short stacking energy: -213.329
Base-Backbone interact. energy: 6.320
local terms energy: -225.739774
where:
bonds (distance) C4'-P energy: -42.987
bonds (distance) P-C4' energy: -44.194
flat angles C4'-P-C4' energy: -55.935
flat angles P-C4'-P energy: -30.221
tors. eta vs tors. theta energy: -52.402
Dist. restrs. and SS energy: 1.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 30
Temperature: 0.964286
Total energy: -609.333834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.333834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.381829 (E_RNA)
where:
Base-Base interactions energy: -409.954
where: short stacking energy: -198.502
Base-Backbone interact. energy: 0.992
local terms energy: -201.419956
where:
bonds (distance) C4'-P energy: -47.328
bonds (distance) P-C4' energy: -38.316
flat angles C4'-P-C4' energy: -45.766
flat angles P-C4'-P energy: -32.885
tors. eta vs tors. theta energy: -37.125
Dist. restrs. and SS energy: 1.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 30
Temperature: 1.028571
Total energy: -558.019771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.019771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.750741 (E_RNA)
where:
Base-Base interactions energy: -388.839
where: short stacking energy: -179.408
Base-Backbone interact. energy: 3.751
local terms energy: -187.662895
where:
bonds (distance) C4'-P energy: -50.637
bonds (distance) P-C4' energy: -45.433
flat angles C4'-P-C4' energy: -34.810
flat angles P-C4'-P energy: -22.889
tors. eta vs tors. theta energy: -33.894
Dist. restrs. and SS energy: 14.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 30
Temperature: 1.092857
Total energy: -561.798095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.798095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.974180 (E_RNA)
where:
Base-Base interactions energy: -395.463
where: short stacking energy: -151.022
Base-Backbone interact. energy: -1.979
local terms energy: -177.532236
where:
bonds (distance) C4'-P energy: -40.532
bonds (distance) P-C4' energy: -34.708
flat angles C4'-P-C4' energy: -40.866
flat angles P-C4'-P energy: -32.046
tors. eta vs tors. theta energy: -29.380
Dist. restrs. and SS energy: 13.176 (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: 4
=====================================
Write number: 30
Temperature: 1.157143
Total energy: -458.561699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.561699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.408930 (E_RNA)
where:
Base-Base interactions energy: -322.319
where: short stacking energy: -135.031
Base-Backbone interact. energy: -2.826
local terms energy: -145.264040
where:
bonds (distance) C4'-P energy: -43.207
bonds (distance) P-C4' energy: -36.563
flat angles C4'-P-C4' energy: -35.082
flat angles P-C4'-P energy: -13.395
tors. eta vs tors. theta energy: -17.016
Dist. restrs. and SS energy: 11.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 30
Temperature: 1.221429
Total energy: -452.199730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.199730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.268015 (E_RNA)
where:
Base-Base interactions energy: -328.097
where: short stacking energy: -145.549
Base-Backbone interact. energy: 0.353
local terms energy: -137.523238
where:
bonds (distance) C4'-P energy: -43.663
bonds (distance) P-C4' energy: -31.814
flat angles C4'-P-C4' energy: -28.486
flat angles P-C4'-P energy: -11.980
tors. eta vs tors. theta energy: -21.579
Dist. restrs. and SS energy: 13.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 30
Temperature: 1.285714
Total energy: -387.570166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.570166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.946493 (E_RNA)
where:
Base-Base interactions energy: -261.538
where: short stacking energy: -113.807
Base-Backbone interact. energy: -0.325
local terms energy: -137.083768
where:
bonds (distance) C4'-P energy: -36.772
bonds (distance) P-C4' energy: -36.684
flat angles C4'-P-C4' energy: -29.708
flat angles P-C4'-P energy: -17.552
tors. eta vs tors. theta energy: -16.368
Dist. restrs. and SS energy: 11.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 30
Temperature: 1.350000
Total energy: -288.861853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.861853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.753412 (E_RNA)
where:
Base-Base interactions energy: -177.549
where: short stacking energy: -80.144
Base-Backbone interact. energy: -2.562
local terms energy: -128.642327
where:
bonds (distance) C4'-P energy: -34.504
bonds (distance) P-C4' energy: -37.612
flat angles C4'-P-C4' energy: -23.385
flat angles P-C4'-P energy: -23.459
tors. eta vs tors. theta energy: -9.683
Dist. restrs. and SS energy: 19.892 (S_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: 31
Temperature: 0.900000
Total energy: -711.242377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.242377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.910060 (E_RNA)
where:
Base-Base interactions energy: -495.924
where: short stacking energy: -232.220
Base-Backbone interact. energy: 1.962
local terms energy: -218.948734
where:
bonds (distance) C4'-P energy: -45.950
bonds (distance) P-C4' energy: -45.533
flat angles C4'-P-C4' energy: -41.901
flat angles P-C4'-P energy: -30.373
tors. eta vs tors. theta energy: -55.192
Dist. restrs. and SS energy: 1.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 31
Temperature: 0.964286
Total energy: -634.542812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.542812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.735648 (E_RNA)
where:
Base-Base interactions energy: -433.820
where: short stacking energy: -186.294
Base-Backbone interact. energy: -1.265
local terms energy: -201.650250
where:
bonds (distance) C4'-P energy: -46.818
bonds (distance) P-C4' energy: -44.944
flat angles C4'-P-C4' energy: -40.787
flat angles P-C4'-P energy: -35.215
tors. eta vs tors. theta energy: -33.886
Dist. restrs. and SS energy: 2.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 31
Temperature: 1.028571
Total energy: -582.237512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.237512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.553373 (E_RNA)
where:
Base-Base interactions energy: -410.179
where: short stacking energy: -181.146
Base-Backbone interact. energy: -0.365
local terms energy: -190.009032
where:
bonds (distance) C4'-P energy: -39.458
bonds (distance) P-C4' energy: -43.330
flat angles C4'-P-C4' energy: -34.565
flat angles P-C4'-P energy: -31.833
tors. eta vs tors. theta energy: -40.822
Dist. restrs. and SS energy: 18.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 31
Temperature: 1.092857
Total energy: -598.689285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.689285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.984230 (E_RNA)
where:
Base-Base interactions energy: -416.623
where: short stacking energy: -181.185
Base-Backbone interact. energy: -1.223
local terms energy: -190.138481
where:
bonds (distance) C4'-P energy: -41.023
bonds (distance) P-C4' energy: -41.432
flat angles C4'-P-C4' energy: -49.462
flat angles P-C4'-P energy: -21.412
tors. eta vs tors. theta energy: -36.808
Dist. restrs. and SS energy: 9.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 31
Temperature: 1.157143
Total energy: -485.362275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.362275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.876057 (E_RNA)
where:
Base-Base interactions energy: -301.299
where: short stacking energy: -138.026
Base-Backbone interact. energy: -1.677
local terms energy: -191.900163
where:
bonds (distance) C4'-P energy: -39.575
bonds (distance) P-C4' energy: -39.337
flat angles C4'-P-C4' energy: -47.616
flat angles P-C4'-P energy: -36.801
tors. eta vs tors. theta energy: -28.571
Dist. restrs. and SS energy: 9.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 31
Temperature: 1.221429
Total energy: -444.492999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.492999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.053397 (E_RNA)
where:
Base-Base interactions energy: -307.266
where: short stacking energy: -122.417
Base-Backbone interact. energy: 1.485
local terms energy: -150.272382
where:
bonds (distance) C4'-P energy: -30.112
bonds (distance) P-C4' energy: -30.587
flat angles C4'-P-C4' energy: -42.576
flat angles P-C4'-P energy: -16.102
tors. eta vs tors. theta energy: -30.895
Dist. restrs. and SS energy: 11.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 31
Temperature: 1.285714
Total energy: -382.438613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.438613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.196277 (E_RNA)
where:
Base-Base interactions energy: -276.607
where: short stacking energy: -118.249
Base-Backbone interact. energy: -0.143
local terms energy: -110.446375
where:
bonds (distance) C4'-P energy: -27.737
bonds (distance) P-C4' energy: -35.981
flat angles C4'-P-C4' energy: -20.273
flat angles P-C4'-P energy: -17.365
tors. eta vs tors. theta energy: -9.090
Dist. restrs. and SS energy: 4.758 (S_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: 31
Temperature: 1.350000
Total energy: -216.055714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.055714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.434995 (E_RNA)
where:
Base-Base interactions energy: -138.969
where: short stacking energy: -69.982
Base-Backbone interact. energy: 0.442
local terms energy: -99.908139
where:
bonds (distance) C4'-P energy: -37.312
bonds (distance) P-C4' energy: -29.234
flat angles C4'-P-C4' energy: -24.733
flat angles P-C4'-P energy: -14.646
tors. eta vs tors. theta energy: 6.016
Dist. restrs. and SS energy: 22.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 32
Temperature: 0.900000
Total energy: -695.832880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.832880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.427368 (E_RNA)
where:
Base-Base interactions energy: -474.602
where: short stacking energy: -227.071
Base-Backbone interact. energy: -0.725
local terms energy: -221.100806
where:
bonds (distance) C4'-P energy: -44.994
bonds (distance) P-C4' energy: -40.000
flat angles C4'-P-C4' energy: -55.243
flat angles P-C4'-P energy: -33.783
tors. eta vs tors. theta energy: -47.081
Dist. restrs. and SS energy: 0.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 32
Temperature: 0.964286
Total energy: -633.254530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.254530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.933112 (E_RNA)
where:
Base-Base interactions energy: -437.274
where: short stacking energy: -183.333
Base-Backbone interact. energy: -0.648
local terms energy: -197.011603
where:
bonds (distance) C4'-P energy: -41.159
bonds (distance) P-C4' energy: -45.299
flat angles C4'-P-C4' energy: -42.274
flat angles P-C4'-P energy: -30.898
tors. eta vs tors. theta energy: -37.382
Dist. restrs. and SS energy: 1.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 32
Temperature: 1.028571
Total energy: -587.379448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.379448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.145748 (E_RNA)
where:
Base-Base interactions energy: -401.668
where: short stacking energy: -168.801
Base-Backbone interact. energy: -1.943
local terms energy: -198.534334
where:
bonds (distance) C4'-P energy: -36.810
bonds (distance) P-C4' energy: -45.098
flat angles C4'-P-C4' energy: -52.668
flat angles P-C4'-P energy: -24.076
tors. eta vs tors. theta energy: -39.883
Dist. restrs. and SS energy: 14.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 32
Temperature: 1.092857
Total energy: -594.513259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.513259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.233687 (E_RNA)
where:
Base-Base interactions energy: -406.811
where: short stacking energy: -177.560
Base-Backbone interact. energy: -1.332
local terms energy: -196.090626
where:
bonds (distance) C4'-P energy: -43.867
bonds (distance) P-C4' energy: -40.704
flat angles C4'-P-C4' energy: -41.219
flat angles P-C4'-P energy: -28.091
tors. eta vs tors. theta energy: -42.210
Dist. restrs. and SS energy: 9.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 32
Temperature: 1.157143
Total energy: -481.822896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.822896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.958357 (E_RNA)
where:
Base-Base interactions energy: -326.112
where: short stacking energy: -151.587
Base-Backbone interact. energy: 0.730
local terms energy: -164.577175
where:
bonds (distance) C4'-P energy: -31.772
bonds (distance) P-C4' energy: -41.053
flat angles C4'-P-C4' energy: -33.898
flat angles P-C4'-P energy: -28.558
tors. eta vs tors. theta energy: -29.296
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: 6, replica: 2
=====================================
Write number: 32
Temperature: 1.221429
Total energy: -423.880495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.880495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.316007 (E_RNA)
where:
Base-Base interactions energy: -273.706
where: short stacking energy: -121.620
Base-Backbone interact. energy: 1.883
local terms energy: -160.493273
where:
bonds (distance) C4'-P energy: -43.028
bonds (distance) P-C4' energy: -40.087
flat angles C4'-P-C4' energy: -40.756
flat angles P-C4'-P energy: -14.723
tors. eta vs tors. theta energy: -21.900
Dist. restrs. and SS energy: 8.436 (S_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: 32
Temperature: 1.285714
Total energy: -400.407232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.407232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.388687 (E_RNA)
where:
Base-Base interactions energy: -272.057
where: short stacking energy: -118.245
Base-Backbone interact. energy: 0.881
local terms energy: -135.212877
where:
bonds (distance) C4'-P energy: -34.147
bonds (distance) P-C4' energy: -29.555
flat angles C4'-P-C4' energy: -25.357
flat angles P-C4'-P energy: -26.431
tors. eta vs tors. theta energy: -19.723
Dist. restrs. and SS energy: 5.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 32
Temperature: 1.350000
Total energy: -274.845183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.845183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.972440 (E_RNA)
where:
Base-Base interactions energy: -169.520
where: short stacking energy: -91.341
Base-Backbone interact. energy: -1.080
local terms energy: -122.372276
where:
bonds (distance) C4'-P energy: -41.817
bonds (distance) P-C4' energy: -39.663
flat angles C4'-P-C4' energy: -30.465
flat angles P-C4'-P energy: -7.066
tors. eta vs tors. theta energy: -3.361
Dist. restrs. and SS energy: 18.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 33
Temperature: 0.900000
Total energy: -692.592912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.592912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.591297 (E_RNA)
where:
Base-Base interactions energy: -478.650
where: short stacking energy: -215.562
Base-Backbone interact. energy: 5.510
local terms energy: -220.451244
where:
bonds (distance) C4'-P energy: -42.879
bonds (distance) P-C4' energy: -46.196
flat angles C4'-P-C4' energy: -45.264
flat angles P-C4'-P energy: -36.441
tors. eta vs tors. theta energy: -49.672
Dist. restrs. and SS energy: 0.998 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 33
Temperature: 0.964286
Total energy: -617.453511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.453511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.081828 (E_RNA)
where:
Base-Base interactions energy: -427.457
where: short stacking energy: -176.806
Base-Backbone interact. energy: -3.375
local terms energy: -199.249897
where:
bonds (distance) C4'-P energy: -41.908
bonds (distance) P-C4' energy: -41.750
flat angles C4'-P-C4' energy: -46.208
flat angles P-C4'-P energy: -33.399
tors. eta vs tors. theta energy: -35.985
Dist. restrs. and SS energy: 12.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 33
Temperature: 1.028571
Total energy: -619.976781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.976781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.993382 (E_RNA)
where:
Base-Base interactions energy: -428.865
where: short stacking energy: -190.004
Base-Backbone interact. energy: -0.728
local terms energy: -192.400563
where:
bonds (distance) C4'-P energy: -40.880
bonds (distance) P-C4' energy: -47.236
flat angles C4'-P-C4' energy: -39.902
flat angles P-C4'-P energy: -27.013
tors. eta vs tors. theta energy: -37.371
Dist. restrs. and SS energy: 2.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 33
Temperature: 1.092857
Total energy: -597.587428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.587428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.721510 (E_RNA)
where:
Base-Base interactions energy: -403.802
where: short stacking energy: -182.923
Base-Backbone interact. energy: -2.045
local terms energy: -201.875030
where:
bonds (distance) C4'-P energy: -45.459
bonds (distance) P-C4' energy: -34.247
flat angles C4'-P-C4' energy: -49.111
flat angles P-C4'-P energy: -37.414
tors. eta vs tors. theta energy: -35.644
Dist. restrs. and SS energy: 10.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 33
Temperature: 1.157143
Total energy: -517.815793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.815793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.140166 (E_RNA)
where:
Base-Base interactions energy: -330.392
where: short stacking energy: -148.878
Base-Backbone interact. energy: -0.577
local terms energy: -196.171338
where:
bonds (distance) C4'-P energy: -48.938
bonds (distance) P-C4' energy: -44.649
flat angles C4'-P-C4' energy: -39.832
flat angles P-C4'-P energy: -27.230
tors. eta vs tors. theta energy: -35.523
Dist. restrs. and SS energy: 9.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 33
Temperature: 1.221429
Total energy: -458.475140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.475140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.125647 (E_RNA)
where:
Base-Base interactions energy: -320.489
where: short stacking energy: -140.541
Base-Backbone interact. energy: 0.567
local terms energy: -154.204499
where:
bonds (distance) C4'-P energy: -35.599
bonds (distance) P-C4' energy: -43.181
flat angles C4'-P-C4' energy: -29.784
flat angles P-C4'-P energy: -22.542
tors. eta vs tors. theta energy: -23.099
Dist. restrs. and SS energy: 15.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 33
Temperature: 1.285714
Total energy: -408.156670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.156670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.791865 (E_RNA)
where:
Base-Base interactions energy: -254.290
where: short stacking energy: -103.597
Base-Backbone interact. energy: -0.019
local terms energy: -161.483149
where:
bonds (distance) C4'-P energy: -31.724
bonds (distance) P-C4' energy: -45.792
flat angles C4'-P-C4' energy: -33.694
flat angles P-C4'-P energy: -34.698
tors. eta vs tors. theta energy: -15.576
Dist. restrs. and SS energy: 7.635 (S_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: 33
Temperature: 1.350000
Total energy: -294.439777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.439777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.616285 (E_RNA)
where:
Base-Base interactions energy: -179.548
where: short stacking energy: -83.744
Base-Backbone interact. energy: -0.638
local terms energy: -134.429952
where:
bonds (distance) C4'-P energy: -30.349
bonds (distance) P-C4' energy: -37.610
flat angles C4'-P-C4' energy: -38.441
flat angles P-C4'-P energy: -15.239
tors. eta vs tors. theta energy: -12.791
Dist. restrs. and SS energy: 20.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 34
Temperature: 0.900000
Total energy: -694.956854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.956854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.713241 (E_RNA)
where:
Base-Base interactions energy: -476.139
where: short stacking energy: -212.598
Base-Backbone interact. energy: 3.557
local terms energy: -224.130477
where:
bonds (distance) C4'-P energy: -44.568
bonds (distance) P-C4' energy: -46.963
flat angles C4'-P-C4' energy: -40.589
flat angles P-C4'-P energy: -41.339
tors. eta vs tors. theta energy: -50.671
Dist. restrs. and SS energy: 1.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 34
Temperature: 0.964286
Total energy: -636.555699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.555699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.447784 (E_RNA)
where:
Base-Base interactions energy: -450.659
where: short stacking energy: -200.166
Base-Backbone interact. energy: -2.574
local terms energy: -194.214348
where:
bonds (distance) C4'-P energy: -41.748
bonds (distance) P-C4' energy: -37.001
flat angles C4'-P-C4' energy: -35.910
flat angles P-C4'-P energy: -34.269
tors. eta vs tors. theta energy: -45.287
Dist. restrs. and SS energy: 10.892 (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: 6
=====================================
Write number: 34
Temperature: 1.028571
Total energy: -584.931304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.931304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.749696 (E_RNA)
where:
Base-Base interactions energy: -410.400
where: short stacking energy: -166.003
Base-Backbone interact. energy: -0.578
local terms energy: -176.772105
where:
bonds (distance) C4'-P energy: -45.861
bonds (distance) P-C4' energy: -47.451
flat angles C4'-P-C4' energy: -34.896
flat angles P-C4'-P energy: -24.933
tors. eta vs tors. theta energy: -23.632
Dist. restrs. and SS energy: 2.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 34
Temperature: 1.092857
Total energy: -575.649520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.649520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.446614 (E_RNA)
where:
Base-Base interactions energy: -400.168
where: short stacking energy: -167.472
Base-Backbone interact. energy: 0.747
local terms energy: -186.025843
where:
bonds (distance) C4'-P energy: -32.608
bonds (distance) P-C4' energy: -49.168
flat angles C4'-P-C4' energy: -42.445
flat angles P-C4'-P energy: -30.820
tors. eta vs tors. theta energy: -30.985
Dist. restrs. and SS energy: 9.797 (S_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: 34
Temperature: 1.157143
Total energy: -535.423828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.423828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.745957 (E_RNA)
where:
Base-Base interactions energy: -356.765
where: short stacking energy: -175.655
Base-Backbone interact. energy: -0.394
local terms energy: -186.586911
where:
bonds (distance) C4'-P energy: -36.848
bonds (distance) P-C4' energy: -42.273
flat angles C4'-P-C4' energy: -43.090
flat angles P-C4'-P energy: -24.858
tors. eta vs tors. theta energy: -39.518
Dist. restrs. and SS energy: 8.322 (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: 2
=====================================
Write number: 34
Temperature: 1.221429
Total energy: -490.463757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.463757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.477442 (E_RNA)
where:
Base-Base interactions energy: -346.946
where: short stacking energy: -132.005
Base-Backbone interact. energy: 2.577
local terms energy: -158.108626
where:
bonds (distance) C4'-P energy: -35.514
bonds (distance) P-C4' energy: -38.542
flat angles C4'-P-C4' energy: -34.338
flat angles P-C4'-P energy: -28.833
tors. eta vs tors. theta energy: -20.882
Dist. restrs. and SS energy: 12.014 (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: 1
=====================================
Write number: 34
Temperature: 1.285714
Total energy: -347.797696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.797696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.377795 (E_RNA)
where:
Base-Base interactions energy: -211.313
where: short stacking energy: -102.506
Base-Backbone interact. energy: -0.683
local terms energy: -158.380979
where:
bonds (distance) C4'-P energy: -42.715
bonds (distance) P-C4' energy: -38.930
flat angles C4'-P-C4' energy: -37.770
flat angles P-C4'-P energy: -27.890
tors. eta vs tors. theta energy: -11.076
Dist. restrs. and SS energy: 22.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 34
Temperature: 1.350000
Total energy: -414.397487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.397487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.089858 (E_RNA)
where:
Base-Base interactions energy: -283.972
where: short stacking energy: -116.607
Base-Backbone interact. energy: -0.479
local terms energy: -132.638907
where:
bonds (distance) C4'-P energy: -24.568
bonds (distance) P-C4' energy: -43.147
flat angles C4'-P-C4' energy: -26.590
flat angles P-C4'-P energy: -25.891
tors. eta vs tors. theta energy: -12.442
Dist. restrs. and SS energy: 2.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 35
Temperature: 0.900000
Total energy: -738.151240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.151240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.691875 (E_RNA)
where:
Base-Base interactions energy: -488.732
where: short stacking energy: -236.186
Base-Backbone interact. energy: 1.027
local terms energy: -250.986823
where:
bonds (distance) C4'-P energy: -55.142
bonds (distance) P-C4' energy: -51.213
flat angles C4'-P-C4' energy: -51.160
flat angles P-C4'-P energy: -42.224
tors. eta vs tors. theta energy: -51.249
Dist. restrs. and SS energy: 0.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 35
Temperature: 0.964286
Total energy: -672.344635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.344635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.661769 (E_RNA)
where:
Base-Base interactions energy: -466.465
where: short stacking energy: -206.520
Base-Backbone interact. energy: -2.392
local terms energy: -215.804818
where:
bonds (distance) C4'-P energy: -44.542
bonds (distance) P-C4' energy: -43.625
flat angles C4'-P-C4' energy: -48.549
flat angles P-C4'-P energy: -38.511
tors. eta vs tors. theta energy: -40.578
Dist. restrs. and SS energy: 12.317 (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: 6
=====================================
Write number: 35
Temperature: 1.028571
Total energy: -622.518945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.518945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.986042 (E_RNA)
where:
Base-Base interactions energy: -429.170
where: short stacking energy: -186.206
Base-Backbone interact. energy: -1.668
local terms energy: -195.147724
where:
bonds (distance) C4'-P energy: -41.455
bonds (distance) P-C4' energy: -45.677
flat angles C4'-P-C4' energy: -47.647
flat angles P-C4'-P energy: -31.072
tors. eta vs tors. theta energy: -29.297
Dist. restrs. and SS energy: 3.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 35
Temperature: 1.092857
Total energy: -543.955496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.955496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.353471 (E_RNA)
where:
Base-Base interactions energy: -358.133
where: short stacking energy: -169.376
Base-Backbone interact. energy: -1.446
local terms energy: -191.774516
where:
bonds (distance) C4'-P energy: -47.908
bonds (distance) P-C4' energy: -30.798
flat angles C4'-P-C4' energy: -48.861
flat angles P-C4'-P energy: -29.281
tors. eta vs tors. theta energy: -34.927
Dist. restrs. and SS energy: 7.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 35
Temperature: 1.157143
Total energy: -513.256610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.256610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.729403 (E_RNA)
where:
Base-Base interactions energy: -344.585
where: short stacking energy: -150.908
Base-Backbone interact. energy: -0.733
local terms energy: -177.410545
where:
bonds (distance) C4'-P energy: -32.510
bonds (distance) P-C4' energy: -42.469
flat angles C4'-P-C4' energy: -39.411
flat angles P-C4'-P energy: -31.950
tors. eta vs tors. theta energy: -31.070
Dist. restrs. and SS energy: 9.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 35
Temperature: 1.221429
Total energy: -461.660897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.660897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.812849 (E_RNA)
where:
Base-Base interactions energy: -310.675
where: short stacking energy: -137.293
Base-Backbone interact. energy: 3.026
local terms energy: -164.162922
where:
bonds (distance) C4'-P energy: -32.439
bonds (distance) P-C4' energy: -43.807
flat angles C4'-P-C4' energy: -38.205
flat angles P-C4'-P energy: -21.159
tors. eta vs tors. theta energy: -28.553
Dist. restrs. and SS energy: 10.152 (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: 1
=====================================
Write number: 35
Temperature: 1.285714
Total energy: -328.698302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.698302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.753270 (E_RNA)
where:
Base-Base interactions energy: -212.253
where: short stacking energy: -98.146
Base-Backbone interact. energy: -1.217
local terms energy: -125.283331
where:
bonds (distance) C4'-P energy: -33.802
bonds (distance) P-C4' energy: -36.702
flat angles C4'-P-C4' energy: -28.516
flat angles P-C4'-P energy: -14.543
tors. eta vs tors. theta energy: -11.720
Dist. restrs. and SS energy: 10.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 35
Temperature: 1.350000
Total energy: -437.621924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.621924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.858000 (E_RNA)
where:
Base-Base interactions energy: -290.119
where: short stacking energy: -120.725
Base-Backbone interact. energy: 1.893
local terms energy: -154.632499
where:
bonds (distance) C4'-P energy: -38.876
bonds (distance) P-C4' energy: -39.459
flat angles C4'-P-C4' energy: -34.656
flat angles P-C4'-P energy: -24.000
tors. eta vs tors. theta energy: -17.641
Dist. restrs. and SS energy: 5.236 (S_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: -723.959936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.959936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.674322 (E_RNA)
where:
Base-Base interactions energy: -490.681
where: short stacking energy: -230.842
Base-Backbone interact. energy: -0.099
local terms energy: -233.894200
where:
bonds (distance) C4'-P energy: -46.221
bonds (distance) P-C4' energy: -49.106
flat angles C4'-P-C4' energy: -50.862
flat angles P-C4'-P energy: -36.479
tors. eta vs tors. theta energy: -51.226
Dist. restrs. and SS energy: 0.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 36
Temperature: 0.964286
Total energy: -673.238239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.238239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.819919 (E_RNA)
where:
Base-Base interactions energy: -476.580
where: short stacking energy: -195.198
Base-Backbone interact. energy: -0.412
local terms energy: -205.828507
where:
bonds (distance) C4'-P energy: -42.656
bonds (distance) P-C4' energy: -44.437
flat angles C4'-P-C4' energy: -41.384
flat angles P-C4'-P energy: -31.546
tors. eta vs tors. theta energy: -45.805
Dist. restrs. and SS energy: 9.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 36
Temperature: 1.028571
Total energy: -579.679576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.679576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.731620 (E_RNA)
where:
Base-Base interactions energy: -417.489
where: short stacking energy: -187.179
Base-Backbone interact. energy: -0.759
local terms energy: -164.483506
where:
bonds (distance) C4'-P energy: -38.301
bonds (distance) P-C4' energy: -33.955
flat angles C4'-P-C4' energy: -36.388
flat angles P-C4'-P energy: -26.212
tors. eta vs tors. theta energy: -29.628
Dist. restrs. and SS energy: 3.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 36
Temperature: 1.092857
Total energy: -553.013355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.013355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.177394 (E_RNA)
where:
Base-Base interactions energy: -357.873
where: short stacking energy: -182.204
Base-Backbone interact. energy: -0.955
local terms energy: -203.349327
where:
bonds (distance) C4'-P energy: -43.716
bonds (distance) P-C4' energy: -43.413
flat angles C4'-P-C4' energy: -49.123
flat angles P-C4'-P energy: -34.544
tors. eta vs tors. theta energy: -32.553
Dist. restrs. and SS energy: 9.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 36
Temperature: 1.157143
Total energy: -522.044962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.044962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.775321 (E_RNA)
where:
Base-Base interactions energy: -358.807
where: short stacking energy: -168.699
Base-Backbone interact. energy: -0.519
local terms energy: -181.449463
where:
bonds (distance) C4'-P energy: -40.740
bonds (distance) P-C4' energy: -35.864
flat angles C4'-P-C4' energy: -32.807
flat angles P-C4'-P energy: -35.377
tors. eta vs tors. theta energy: -36.662
Dist. restrs. and SS energy: 18.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 36
Temperature: 1.221429
Total energy: -441.736223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.736223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.868432 (E_RNA)
where:
Base-Base interactions energy: -298.557
where: short stacking energy: -129.229
Base-Backbone interact. energy: -1.289
local terms energy: -153.022251
where:
bonds (distance) C4'-P energy: -40.860
bonds (distance) P-C4' energy: -46.466
flat angles C4'-P-C4' energy: -28.427
flat angles P-C4'-P energy: -8.207
tors. eta vs tors. theta energy: -29.062
Dist. restrs. and SS energy: 11.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 36
Temperature: 1.285714
Total energy: -445.373805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.373805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.556001 (E_RNA)
where:
Base-Base interactions energy: -295.514
where: short stacking energy: -104.949
Base-Backbone interact. energy: 1.076
local terms energy: -157.118595
where:
bonds (distance) C4'-P energy: -44.388
bonds (distance) P-C4' energy: -35.414
flat angles C4'-P-C4' energy: -40.374
flat angles P-C4'-P energy: -20.330
tors. eta vs tors. theta energy: -16.612
Dist. restrs. and SS energy: 6.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 36
Temperature: 1.350000
Total energy: -308.391914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.391914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.966441 (E_RNA)
where:
Base-Base interactions energy: -191.408
where: short stacking energy: -72.769
Base-Backbone interact. energy: 0.452
local terms energy: -134.010900
where:
bonds (distance) C4'-P energy: -34.025
bonds (distance) P-C4' energy: -34.165
flat angles C4'-P-C4' energy: -33.920
flat angles P-C4'-P energy: -22.522
tors. eta vs tors. theta energy: -9.380
Dist. restrs. and SS energy: 16.575 (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: 5
=====================================
Write number: 37
Temperature: 0.900000
Total energy: -701.277155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.277155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.033715 (E_RNA)
where:
Base-Base interactions energy: -474.237
where: short stacking energy: -218.784
Base-Backbone interact. energy: 0.792
local terms energy: -229.588444
where:
bonds (distance) C4'-P energy: -48.639
bonds (distance) P-C4' energy: -46.963
flat angles C4'-P-C4' energy: -48.406
flat angles P-C4'-P energy: -32.171
tors. eta vs tors. theta energy: -53.410
Dist. restrs. and SS energy: 1.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 37
Temperature: 0.964286
Total energy: -661.615045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.615045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.195769 (E_RNA)
where:
Base-Base interactions energy: -464.313
where: short stacking energy: -186.123
Base-Backbone interact. energy: -0.570
local terms energy: -207.313579
where:
bonds (distance) C4'-P energy: -50.672
bonds (distance) P-C4' energy: -43.438
flat angles C4'-P-C4' energy: -39.855
flat angles P-C4'-P energy: -34.327
tors. eta vs tors. theta energy: -39.022
Dist. restrs. and SS energy: 10.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 37
Temperature: 1.028571
Total energy: -622.221451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.221451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.481283 (E_RNA)
where:
Base-Base interactions energy: -433.005
where: short stacking energy: -172.853
Base-Backbone interact. energy: -0.500
local terms energy: -189.976318
where:
bonds (distance) C4'-P energy: -40.987
bonds (distance) P-C4' energy: -45.458
flat angles C4'-P-C4' energy: -41.860
flat angles P-C4'-P energy: -23.690
tors. eta vs tors. theta energy: -37.982
Dist. restrs. and SS energy: 1.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 37
Temperature: 1.092857
Total energy: -547.843550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.843550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.990731 (E_RNA)
where:
Base-Base interactions energy: -362.627
where: short stacking energy: -148.658
Base-Backbone interact. energy: -2.802
local terms energy: -205.562039
where:
bonds (distance) C4'-P energy: -43.038
bonds (distance) P-C4' energy: -50.402
flat angles C4'-P-C4' energy: -54.507
flat angles P-C4'-P energy: -29.578
tors. eta vs tors. theta energy: -28.037
Dist. restrs. and SS energy: 23.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 37
Temperature: 1.157143
Total energy: -523.451801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.451801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.521455 (E_RNA)
where:
Base-Base interactions energy: -358.458
where: short stacking energy: -165.448
Base-Backbone interact. energy: -1.041
local terms energy: -172.022040
where:
bonds (distance) C4'-P energy: -37.575
bonds (distance) P-C4' energy: -36.397
flat angles C4'-P-C4' energy: -41.212
flat angles P-C4'-P energy: -23.223
tors. eta vs tors. theta energy: -33.615
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: 6, replica: 2
=====================================
Write number: 37
Temperature: 1.221429
Total energy: -441.625994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.625994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.620975 (E_RNA)
where:
Base-Base interactions energy: -292.837
where: short stacking energy: -135.150
Base-Backbone interact. energy: 0.140
local terms energy: -159.923732
where:
bonds (distance) C4'-P energy: -37.503
bonds (distance) P-C4' energy: -37.653
flat angles C4'-P-C4' energy: -39.025
flat angles P-C4'-P energy: -21.816
tors. eta vs tors. theta energy: -23.927
Dist. restrs. and SS energy: 10.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 37
Temperature: 1.285714
Total energy: -479.584429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.584429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.310911 (E_RNA)
where:
Base-Base interactions energy: -342.231
where: short stacking energy: -133.298
Base-Backbone interact. energy: -0.439
local terms energy: -145.640963
where:
bonds (distance) C4'-P energy: -26.907
bonds (distance) P-C4' energy: -35.687
flat angles C4'-P-C4' energy: -37.228
flat angles P-C4'-P energy: -19.982
tors. eta vs tors. theta energy: -25.837
Dist. restrs. and SS energy: 8.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 37
Temperature: 1.350000
Total energy: -348.806917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.806917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.469984 (E_RNA)
where:
Base-Base interactions energy: -220.954
where: short stacking energy: -112.140
Base-Backbone interact. energy: -2.349
local terms energy: -136.167364
where:
bonds (distance) C4'-P energy: -26.378
bonds (distance) P-C4' energy: -28.703
flat angles C4'-P-C4' energy: -39.213
flat angles P-C4'-P energy: -21.797
tors. eta vs tors. theta energy: -20.077
Dist. restrs. and SS energy: 10.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 38
Temperature: 0.900000
Total energy: -710.016387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.016387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.236811 (E_RNA)
where:
Base-Base interactions energy: -474.824
where: short stacking energy: -218.290
Base-Backbone interact. energy: 1.500
local terms energy: -237.912610
where:
bonds (distance) C4'-P energy: -47.366
bonds (distance) P-C4' energy: -53.715
flat angles C4'-P-C4' energy: -51.307
flat angles P-C4'-P energy: -33.237
tors. eta vs tors. theta energy: -52.287
Dist. restrs. and SS energy: 1.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 38
Temperature: 0.964286
Total energy: -667.313708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.313708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.433340 (E_RNA)
where:
Base-Base interactions energy: -469.443
where: short stacking energy: -203.997
Base-Backbone interact. energy: -2.256
local terms energy: -205.734260
where:
bonds (distance) C4'-P energy: -43.625
bonds (distance) P-C4' energy: -55.046
flat angles C4'-P-C4' energy: -38.033
flat angles P-C4'-P energy: -26.238
tors. eta vs tors. theta energy: -42.793
Dist. restrs. and SS energy: 10.120 (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: 6
=====================================
Write number: 38
Temperature: 1.028571
Total energy: -629.119482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.119482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.162287 (E_RNA)
where:
Base-Base interactions energy: -432.020
where: short stacking energy: -188.852
Base-Backbone interact. energy: -0.690
local terms energy: -198.452955
where:
bonds (distance) C4'-P energy: -42.039
bonds (distance) P-C4' energy: -47.484
flat angles C4'-P-C4' energy: -44.263
flat angles P-C4'-P energy: -20.872
tors. eta vs tors. theta energy: -43.796
Dist. restrs. and SS energy: 2.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 38
Temperature: 1.092857
Total energy: -525.416149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.416149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.336895 (E_RNA)
where:
Base-Base interactions energy: -356.470
where: short stacking energy: -157.597
Base-Backbone interact. energy: -0.956
local terms energy: -184.910669
where:
bonds (distance) C4'-P energy: -36.294
bonds (distance) P-C4' energy: -44.371
flat angles C4'-P-C4' energy: -49.038
flat angles P-C4'-P energy: -28.922
tors. eta vs tors. theta energy: -26.287
Dist. restrs. and SS energy: 16.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 38
Temperature: 1.157143
Total energy: -514.759282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.759282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.766104 (E_RNA)
where:
Base-Base interactions energy: -352.480
where: short stacking energy: -162.639
Base-Backbone interact. energy: -0.598
local terms energy: -169.688011
where:
bonds (distance) C4'-P energy: -42.163
bonds (distance) P-C4' energy: -36.274
flat angles C4'-P-C4' energy: -32.571
flat angles P-C4'-P energy: -28.294
tors. eta vs tors. theta energy: -30.387
Dist. restrs. and SS energy: 8.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 38
Temperature: 1.221429
Total energy: -436.285473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.285473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.761161 (E_RNA)
where:
Base-Base interactions energy: -311.580
where: short stacking energy: -141.674
Base-Backbone interact. energy: -1.312
local terms energy: -139.869713
where:
bonds (distance) C4'-P energy: -35.007
bonds (distance) P-C4' energy: -43.703
flat angles C4'-P-C4' energy: -25.402
flat angles P-C4'-P energy: -14.403
tors. eta vs tors. theta energy: -21.354
Dist. restrs. and SS energy: 16.476 (S_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: 38
Temperature: 1.285714
Total energy: -490.571990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.571990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.671607 (E_RNA)
where:
Base-Base interactions energy: -345.679
where: short stacking energy: -130.268
Base-Backbone interact. energy: -0.161
local terms energy: -151.832441
where:
bonds (distance) C4'-P energy: -29.239
bonds (distance) P-C4' energy: -37.350
flat angles C4'-P-C4' energy: -47.410
flat angles P-C4'-P energy: -17.373
tors. eta vs tors. theta energy: -20.462
Dist. restrs. and SS energy: 7.100 (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: 1
=====================================
Write number: 38
Temperature: 1.350000
Total energy: -373.916070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.916070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.627809 (E_RNA)
where:
Base-Base interactions energy: -236.799
where: short stacking energy: -114.545
Base-Backbone interact. energy: 0.364
local terms energy: -150.192350
where:
bonds (distance) C4'-P energy: -42.335
bonds (distance) P-C4' energy: -41.633
flat angles C4'-P-C4' energy: -26.666
flat angles P-C4'-P energy: -31.039
tors. eta vs tors. theta energy: -8.519
Dist. restrs. and SS energy: 12.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 39
Temperature: 0.900000
Total energy: -700.929815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.929815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.133448 (E_RNA)
where:
Base-Base interactions energy: -475.454
where: short stacking energy: -219.264
Base-Backbone interact. energy: -1.416
local terms energy: -225.264374
where:
bonds (distance) C4'-P energy: -43.236
bonds (distance) P-C4' energy: -46.896
flat angles C4'-P-C4' energy: -43.364
flat angles P-C4'-P energy: -37.459
tors. eta vs tors. theta energy: -54.310
Dist. restrs. and SS energy: 1.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 39
Temperature: 0.964286
Total energy: -658.515277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.515277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.272129 (E_RNA)
where:
Base-Base interactions energy: -474.080
where: short stacking energy: -206.034
Base-Backbone interact. energy: -1.929
local terms energy: -193.263245
where:
bonds (distance) C4'-P energy: -40.416
bonds (distance) P-C4' energy: -41.505
flat angles C4'-P-C4' energy: -39.902
flat angles P-C4'-P energy: -27.530
tors. eta vs tors. theta energy: -43.910
Dist. restrs. and SS energy: 10.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 39
Temperature: 1.028571
Total energy: -641.615586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.615586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.391849 (E_RNA)
where:
Base-Base interactions energy: -430.375
where: short stacking energy: -188.011
Base-Backbone interact. energy: -1.249
local terms energy: -211.767483
where:
bonds (distance) C4'-P energy: -40.775
bonds (distance) P-C4' energy: -48.024
flat angles C4'-P-C4' energy: -45.897
flat angles P-C4'-P energy: -33.811
tors. eta vs tors. theta energy: -43.261
Dist. restrs. and SS energy: 1.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 39
Temperature: 1.092857
Total energy: -542.699796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.699796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.315624 (E_RNA)
where:
Base-Base interactions energy: -367.241
where: short stacking energy: -157.745
Base-Backbone interact. energy: -0.718
local terms energy: -191.356939
where:
bonds (distance) C4'-P energy: -39.757
bonds (distance) P-C4' energy: -45.312
flat angles C4'-P-C4' energy: -47.797
flat angles P-C4'-P energy: -30.825
tors. eta vs tors. theta energy: -27.666
Dist. restrs. and SS energy: 16.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 39
Temperature: 1.157143
Total energy: -517.150309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.150309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.745546 (E_RNA)
where:
Base-Base interactions energy: -350.402
where: short stacking energy: -159.387
Base-Backbone interact. energy: 1.770
local terms energy: -174.113387
where:
bonds (distance) C4'-P energy: -32.284
bonds (distance) P-C4' energy: -41.552
flat angles C4'-P-C4' energy: -39.893
flat angles P-C4'-P energy: -31.933
tors. eta vs tors. theta energy: -28.451
Dist. restrs. and SS energy: 5.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 39
Temperature: 1.221429
Total energy: -539.835256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.835256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.209121 (E_RNA)
where:
Base-Base interactions energy: -391.592
where: short stacking energy: -140.539
Base-Backbone interact. energy: -1.226
local terms energy: -154.390751
where:
bonds (distance) C4'-P energy: -32.079
bonds (distance) P-C4' energy: -37.660
flat angles C4'-P-C4' energy: -43.880
flat angles P-C4'-P energy: -16.924
tors. eta vs tors. theta energy: -23.848
Dist. restrs. and SS energy: 7.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 39
Temperature: 1.285714
Total energy: -430.264491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.264491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.530996 (E_RNA)
where:
Base-Base interactions energy: -298.429
where: short stacking energy: -125.563
Base-Backbone interact. energy: -0.355
local terms energy: -144.747146
where:
bonds (distance) C4'-P energy: -29.912
bonds (distance) P-C4' energy: -47.330
flat angles C4'-P-C4' energy: -34.453
flat angles P-C4'-P energy: -16.715
tors. eta vs tors. theta energy: -16.337
Dist. restrs. and SS energy: 13.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 39
Temperature: 1.350000
Total energy: -410.124028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.124028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.392151 (E_RNA)
where:
Base-Base interactions energy: -271.227
where: short stacking energy: -126.007
Base-Backbone interact. energy: -0.911
local terms energy: -157.253964
where:
bonds (distance) C4'-P energy: -29.977
bonds (distance) P-C4' energy: -38.554
flat angles C4'-P-C4' energy: -44.322
flat angles P-C4'-P energy: -17.911
tors. eta vs tors. theta energy: -26.490
Dist. restrs. and SS energy: 19.268 (S_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: 40
Temperature: 0.900000
Total energy: -709.498569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.498569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.702978 (E_RNA)
where:
Base-Base interactions energy: -495.439
where: short stacking energy: -226.363
Base-Backbone interact. energy: 5.783
local terms energy: -222.047089
where:
bonds (distance) C4'-P energy: -53.294
bonds (distance) P-C4' energy: -45.043
flat angles C4'-P-C4' energy: -49.042
flat angles P-C4'-P energy: -25.010
tors. eta vs tors. theta energy: -49.658
Dist. restrs. and SS energy: 2.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 40
Temperature: 0.964286
Total energy: -657.265948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.265948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.590600 (E_RNA)
where:
Base-Base interactions energy: -464.719
where: short stacking energy: -192.281
Base-Backbone interact. energy: 2.168
local terms energy: -203.039689
where:
bonds (distance) C4'-P energy: -39.616
bonds (distance) P-C4' energy: -48.337
flat angles C4'-P-C4' energy: -50.952
flat angles P-C4'-P energy: -29.413
tors. eta vs tors. theta energy: -34.722
Dist. restrs. and SS energy: 8.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 40
Temperature: 1.028571
Total energy: -623.843250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.843250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.466008 (E_RNA)
where:
Base-Base interactions energy: -432.262
where: short stacking energy: -174.016
Base-Backbone interact. energy: 0.862
local terms energy: -195.066578
where:
bonds (distance) C4'-P energy: -33.235
bonds (distance) P-C4' energy: -48.645
flat angles C4'-P-C4' energy: -45.125
flat angles P-C4'-P energy: -33.352
tors. eta vs tors. theta energy: -34.709
Dist. restrs. and SS energy: 2.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 40
Temperature: 1.092857
Total energy: -534.869108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.869108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.090608 (E_RNA)
where:
Base-Base interactions energy: -380.120
where: short stacking energy: -150.735
Base-Backbone interact. energy: -1.095
local terms energy: -166.875595
where:
bonds (distance) C4'-P energy: -44.038
bonds (distance) P-C4' energy: -41.966
flat angles C4'-P-C4' energy: -32.399
flat angles P-C4'-P energy: -22.230
tors. eta vs tors. theta energy: -26.243
Dist. restrs. and SS energy: 13.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 40
Temperature: 1.157143
Total energy: -511.677407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.677407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.926657 (E_RNA)
where:
Base-Base interactions energy: -344.993
where: short stacking energy: -143.713
Base-Backbone interact. energy: -0.981
local terms energy: -172.952674
where:
bonds (distance) C4'-P energy: -39.189
bonds (distance) P-C4' energy: -50.005
flat angles C4'-P-C4' energy: -36.223
flat angles P-C4'-P energy: -24.185
tors. eta vs tors. theta energy: -23.351
Dist. restrs. and SS energy: 7.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 40
Temperature: 1.221429
Total energy: -476.876680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.876680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.914020 (E_RNA)
where:
Base-Base interactions energy: -331.691
where: short stacking energy: -139.836
Base-Backbone interact. energy: 0.098
local terms energy: -153.321228
where:
bonds (distance) C4'-P energy: -28.789
bonds (distance) P-C4' energy: -26.407
flat angles C4'-P-C4' energy: -39.519
flat angles P-C4'-P energy: -30.127
tors. eta vs tors. theta energy: -28.479
Dist. restrs. and SS energy: 8.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 40
Temperature: 1.285714
Total energy: -450.156023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.156023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.011200 (E_RNA)
where:
Base-Base interactions energy: -297.368
where: short stacking energy: -132.343
Base-Backbone interact. energy: -0.501
local terms energy: -162.141938
where:
bonds (distance) C4'-P energy: -37.825
bonds (distance) P-C4' energy: -43.352
flat angles C4'-P-C4' energy: -37.936
flat angles P-C4'-P energy: -20.718
tors. eta vs tors. theta energy: -22.311
Dist. restrs. and SS energy: 9.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 40
Temperature: 1.350000
Total energy: -424.274801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.274801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.032596 (E_RNA)
where:
Base-Base interactions energy: -277.785
where: short stacking energy: -112.833
Base-Backbone interact. energy: 3.488
local terms energy: -163.735198
where:
bonds (distance) C4'-P energy: -38.013
bonds (distance) P-C4' energy: -49.491
flat angles C4'-P-C4' energy: -32.719
flat angles P-C4'-P energy: -23.342
tors. eta vs tors. theta energy: -20.169
Dist. restrs. and SS energy: 13.758 (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: 5
=====================================
Write number: 41
Temperature: 0.900000
Total energy: -706.468017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.468017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.895954 (E_RNA)
where:
Base-Base interactions energy: -487.479
where: short stacking energy: -221.791
Base-Backbone interact. energy: 1.073
local terms energy: -221.489628
where:
bonds (distance) C4'-P energy: -52.365
bonds (distance) P-C4' energy: -44.695
flat angles C4'-P-C4' energy: -40.335
flat angles P-C4'-P energy: -37.477
tors. eta vs tors. theta energy: -46.617
Dist. restrs. and SS energy: 1.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 41
Temperature: 0.964286
Total energy: -682.313420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.313420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.002047 (E_RNA)
where:
Base-Base interactions energy: -474.052
where: short stacking energy: -191.844
Base-Backbone interact. energy: -0.298
local terms energy: -218.651865
where:
bonds (distance) C4'-P energy: -45.823
bonds (distance) P-C4' energy: -47.571
flat angles C4'-P-C4' energy: -45.282
flat angles P-C4'-P energy: -38.566
tors. eta vs tors. theta energy: -41.410
Dist. restrs. and SS energy: 10.689 (S_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: 41
Temperature: 1.028571
Total energy: -638.280880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.280880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.737318 (E_RNA)
where:
Base-Base interactions energy: -446.616
where: short stacking energy: -178.799
Base-Backbone interact. energy: -0.728
local terms energy: -194.393027
where:
bonds (distance) C4'-P energy: -34.757
bonds (distance) P-C4' energy: -40.293
flat angles C4'-P-C4' energy: -50.591
flat angles P-C4'-P energy: -29.373
tors. eta vs tors. theta energy: -39.378
Dist. restrs. and SS energy: 3.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 41
Temperature: 1.092857
Total energy: -532.692501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.692501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.192076 (E_RNA)
where:
Base-Base interactions energy: -360.177
where: short stacking energy: -133.120
Base-Backbone interact. energy: -4.925
local terms energy: -182.090119
where:
bonds (distance) C4'-P energy: -46.017
bonds (distance) P-C4' energy: -51.468
flat angles C4'-P-C4' energy: -40.414
flat angles P-C4'-P energy: -20.269
tors. eta vs tors. theta energy: -23.922
Dist. restrs. and SS energy: 14.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 41
Temperature: 1.157143
Total energy: -556.639820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.639820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.415110 (E_RNA)
where:
Base-Base interactions energy: -376.159
where: short stacking energy: -152.320
Base-Backbone interact. energy: -1.869
local terms energy: -181.387372
where:
bonds (distance) C4'-P energy: -46.505
bonds (distance) P-C4' energy: -42.837
flat angles C4'-P-C4' energy: -37.686
flat angles P-C4'-P energy: -21.099
tors. eta vs tors. theta energy: -33.259
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: 6, replica: 4
=====================================
Write number: 41
Temperature: 1.221429
Total energy: -488.014564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.014564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.661124 (E_RNA)
where:
Base-Base interactions energy: -339.597
where: short stacking energy: -143.747
Base-Backbone interact. energy: -2.730
local terms energy: -154.334270
where:
bonds (distance) C4'-P energy: -38.588
bonds (distance) P-C4' energy: -29.064
flat angles C4'-P-C4' energy: -40.545
flat angles P-C4'-P energy: -22.593
tors. eta vs tors. theta energy: -23.544
Dist. restrs. and SS energy: 8.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 41
Temperature: 1.285714
Total energy: -451.732600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.732600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.848180 (E_RNA)
where:
Base-Base interactions energy: -300.633
where: short stacking energy: -145.305
Base-Backbone interact. energy: -1.471
local terms energy: -158.744166
where:
bonds (distance) C4'-P energy: -29.824
bonds (distance) P-C4' energy: -39.093
flat angles C4'-P-C4' energy: -30.957
flat angles P-C4'-P energy: -30.316
tors. eta vs tors. theta energy: -28.555
Dist. restrs. and SS energy: 9.116 (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: 2
=====================================
Write number: 41
Temperature: 1.350000
Total energy: -399.832881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.832881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.801917 (E_RNA)
where:
Base-Base interactions energy: -283.311
where: short stacking energy: -125.582
Base-Backbone interact. energy: 0.056
local terms energy: -130.546333
where:
bonds (distance) C4'-P energy: -32.045
bonds (distance) P-C4' energy: -28.283
flat angles C4'-P-C4' energy: -29.763
flat angles P-C4'-P energy: -19.839
tors. eta vs tors. theta energy: -20.616
Dist. restrs. and SS energy: 13.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 42
Temperature: 0.900000
Total energy: -719.228175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.228175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.706541 (E_RNA)
where:
Base-Base interactions energy: -509.112
where: short stacking energy: -216.734
Base-Backbone interact. energy: -0.631
local terms energy: -219.964073
where:
bonds (distance) C4'-P energy: -52.476
bonds (distance) P-C4' energy: -51.817
flat angles C4'-P-C4' energy: -46.078
flat angles P-C4'-P energy: -31.703
tors. eta vs tors. theta energy: -37.889
Dist. restrs. and SS energy: 10.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 42
Temperature: 0.964286
Total energy: -680.836867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.836867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.278407 (E_RNA)
where:
Base-Base interactions energy: -472.568
where: short stacking energy: -216.748
Base-Backbone interact. energy: 0.250
local terms energy: -209.960002
where:
bonds (distance) C4'-P energy: -42.525
bonds (distance) P-C4' energy: -50.204
flat angles C4'-P-C4' energy: -44.161
flat angles P-C4'-P energy: -24.906
tors. eta vs tors. theta energy: -48.165
Dist. restrs. and SS energy: 1.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 42
Temperature: 1.028571
Total energy: -623.073261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.073261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.761553 (E_RNA)
where:
Base-Base interactions energy: -421.799
where: short stacking energy: -167.686
Base-Backbone interact. energy: -0.459
local terms energy: -204.503725
where:
bonds (distance) C4'-P energy: -39.319
bonds (distance) P-C4' energy: -51.599
flat angles C4'-P-C4' energy: -39.818
flat angles P-C4'-P energy: -33.591
tors. eta vs tors. theta energy: -40.176
Dist. restrs. and SS energy: 3.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 42
Temperature: 1.092857
Total energy: -543.162642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.162642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.160682 (E_RNA)
where:
Base-Base interactions energy: -383.110
where: short stacking energy: -140.925
Base-Backbone interact. energy: -1.287
local terms energy: -168.763385
where:
bonds (distance) C4'-P energy: -34.310
bonds (distance) P-C4' energy: -36.600
flat angles C4'-P-C4' energy: -50.129
flat angles P-C4'-P energy: -25.591
tors. eta vs tors. theta energy: -22.133
Dist. restrs. and SS energy: 9.998 (S_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: 1.157143
Total energy: -571.332729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.332729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.159397 (E_RNA)
where:
Base-Base interactions energy: -399.726
where: short stacking energy: -162.318
Base-Backbone interact. energy: -0.817
local terms energy: -175.616095
where:
bonds (distance) C4'-P energy: -29.061
bonds (distance) P-C4' energy: -38.762
flat angles C4'-P-C4' energy: -41.417
flat angles P-C4'-P energy: -33.674
tors. eta vs tors. theta energy: -32.702
Dist. restrs. and SS energy: 4.827 (S_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: 42
Temperature: 1.221429
Total energy: -496.561925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.561925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.293730 (E_RNA)
where:
Base-Base interactions energy: -323.082
where: short stacking energy: -143.195
Base-Backbone interact. energy: 0.331
local terms energy: -185.542655
where:
bonds (distance) C4'-P energy: -42.023
bonds (distance) P-C4' energy: -48.525
flat angles C4'-P-C4' energy: -40.057
flat angles P-C4'-P energy: -21.046
tors. eta vs tors. theta energy: -33.891
Dist. restrs. and SS energy: 11.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 42
Temperature: 1.285714
Total energy: -433.532337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.532337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.508162 (E_RNA)
where:
Base-Base interactions energy: -312.947
where: short stacking energy: -157.796
Base-Backbone interact. energy: -2.087
local terms energy: -127.474028
where:
bonds (distance) C4'-P energy: -35.594
bonds (distance) P-C4' energy: -30.415
flat angles C4'-P-C4' energy: -26.546
flat angles P-C4'-P energy: -13.162
tors. eta vs tors. theta energy: -21.757
Dist. restrs. and SS energy: 8.976 (S_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: 42
Temperature: 1.350000
Total energy: -372.288971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.288971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.453567 (E_RNA)
where:
Base-Base interactions energy: -236.021
where: short stacking energy: -92.591
Base-Backbone interact. energy: -1.769
local terms energy: -147.663734
where:
bonds (distance) C4'-P energy: -35.622
bonds (distance) P-C4' energy: -43.750
flat angles C4'-P-C4' energy: -37.089
flat angles P-C4'-P energy: -19.258
tors. eta vs tors. theta energy: -11.944
Dist. restrs. and SS energy: 13.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 43
Temperature: 0.900000
Total energy: -711.480833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.480833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.701941 (E_RNA)
where:
Base-Base interactions energy: -503.693
where: short stacking energy: -207.426
Base-Backbone interact. energy: -2.010
local terms energy: -218.998971
where:
bonds (distance) C4'-P energy: -43.301
bonds (distance) P-C4' energy: -48.244
flat angles C4'-P-C4' energy: -49.587
flat angles P-C4'-P energy: -36.259
tors. eta vs tors. theta energy: -41.607
Dist. restrs. and SS energy: 13.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 43
Temperature: 0.964286
Total energy: -671.955105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.955105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.864949 (E_RNA)
where:
Base-Base interactions energy: -480.589
where: short stacking energy: -216.731
Base-Backbone interact. energy: 2.943
local terms energy: -197.219048
where:
bonds (distance) C4'-P energy: -35.188
bonds (distance) P-C4' energy: -48.102
flat angles C4'-P-C4' energy: -37.513
flat angles P-C4'-P energy: -25.097
tors. eta vs tors. theta energy: -51.319
Dist. restrs. and SS energy: 2.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 43
Temperature: 1.028571
Total energy: -612.011506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.011506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.086648 (E_RNA)
where:
Base-Base interactions energy: -418.122
where: short stacking energy: -171.500
Base-Backbone interact. energy: 0.298
local terms energy: -197.262576
where:
bonds (distance) C4'-P energy: -36.119
bonds (distance) P-C4' energy: -50.894
flat angles C4'-P-C4' energy: -46.735
flat angles P-C4'-P energy: -27.181
tors. eta vs tors. theta energy: -36.333
Dist. restrs. and SS energy: 3.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 43
Temperature: 1.092857
Total energy: -564.047314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.047314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.226275 (E_RNA)
where:
Base-Base interactions energy: -379.592
where: short stacking energy: -147.113
Base-Backbone interact. energy: -3.002
local terms energy: -190.631806
where:
bonds (distance) C4'-P energy: -41.178
bonds (distance) P-C4' energy: -51.511
flat angles C4'-P-C4' energy: -41.788
flat angles P-C4'-P energy: -23.250
tors. eta vs tors. theta energy: -32.905
Dist. restrs. and SS energy: 9.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 43
Temperature: 1.157143
Total energy: -537.420393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.420393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.751711 (E_RNA)
where:
Base-Base interactions energy: -375.173
where: short stacking energy: -148.786
Base-Backbone interact. energy: -1.763
local terms energy: -166.814940
where:
bonds (distance) C4'-P energy: -33.724
bonds (distance) P-C4' energy: -44.040
flat angles C4'-P-C4' energy: -34.274
flat angles P-C4'-P energy: -29.386
tors. eta vs tors. theta energy: -25.391
Dist. restrs. and SS energy: 6.331 (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: 4
=====================================
Write number: 43
Temperature: 1.221429
Total energy: -511.669006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.669006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.913399 (E_RNA)
where:
Base-Base interactions energy: -330.896
where: short stacking energy: -158.981
Base-Backbone interact. energy: -2.146
local terms energy: -189.871490
where:
bonds (distance) C4'-P energy: -41.512
bonds (distance) P-C4' energy: -47.098
flat angles C4'-P-C4' energy: -41.808
flat angles P-C4'-P energy: -23.967
tors. eta vs tors. theta energy: -35.486
Dist. restrs. and SS energy: 11.244 (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: 1
=====================================
Write number: 43
Temperature: 1.285714
Total energy: -492.636281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.636281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.750854 (E_RNA)
where:
Base-Base interactions energy: -339.991
where: short stacking energy: -146.672
Base-Backbone interact. energy: -1.772
local terms energy: -158.988207
where:
bonds (distance) C4'-P energy: -38.724
bonds (distance) P-C4' energy: -25.036
flat angles C4'-P-C4' energy: -26.709
flat angles P-C4'-P energy: -23.296
tors. eta vs tors. theta energy: -45.224
Dist. restrs. and SS energy: 8.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 43
Temperature: 1.350000
Total energy: -355.135137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.135137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.565390 (E_RNA)
where:
Base-Base interactions energy: -224.563
where: short stacking energy: -91.725
Base-Backbone interact. energy: -1.359
local terms energy: -150.643570
where:
bonds (distance) C4'-P energy: -33.209
bonds (distance) P-C4' energy: -34.053
flat angles C4'-P-C4' energy: -42.733
flat angles P-C4'-P energy: -29.810
tors. eta vs tors. theta energy: -10.839
Dist. restrs. and SS energy: 21.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 44
Temperature: 0.900000
Total energy: -699.811108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.811108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.861109 (E_RNA)
where:
Base-Base interactions energy: -487.642
where: short stacking energy: -194.325
Base-Backbone interact. energy: -1.241
local terms energy: -220.978379
where:
bonds (distance) C4'-P energy: -48.900
bonds (distance) P-C4' energy: -41.276
flat angles C4'-P-C4' energy: -50.441
flat angles P-C4'-P energy: -37.411
tors. eta vs tors. theta energy: -42.951
Dist. restrs. and SS energy: 10.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 44
Temperature: 0.964286
Total energy: -692.631229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.631229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.703965 (E_RNA)
where:
Base-Base interactions energy: -489.179
where: short stacking energy: -221.590
Base-Backbone interact. energy: 0.075
local terms energy: -204.599599
where:
bonds (distance) C4'-P energy: -41.768
bonds (distance) P-C4' energy: -39.320
flat angles C4'-P-C4' energy: -43.044
flat angles P-C4'-P energy: -25.624
tors. eta vs tors. theta energy: -54.843
Dist. restrs. and SS energy: 1.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 44
Temperature: 1.028571
Total energy: -608.688667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.688667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.687442 (E_RNA)
where:
Base-Base interactions energy: -422.495
where: short stacking energy: -171.144
Base-Backbone interact. energy: -3.205
local terms energy: -184.987416
where:
bonds (distance) C4'-P energy: -43.099
bonds (distance) P-C4' energy: -51.279
flat angles C4'-P-C4' energy: -35.227
flat angles P-C4'-P energy: -22.815
tors. eta vs tors. theta energy: -32.569
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: 4, replica: 7
=====================================
Write number: 44
Temperature: 1.092857
Total energy: -588.279527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.279527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.962244 (E_RNA)
where:
Base-Base interactions energy: -408.081
where: short stacking energy: -174.642
Base-Backbone interact. energy: -0.291
local terms energy: -189.589612
where:
bonds (distance) C4'-P energy: -39.543
bonds (distance) P-C4' energy: -45.869
flat angles C4'-P-C4' energy: -46.176
flat angles P-C4'-P energy: -24.067
tors. eta vs tors. theta energy: -33.935
Dist. restrs. and SS energy: 9.683 (S_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: 44
Temperature: 1.157143
Total energy: -526.472657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.472657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.916937 (E_RNA)
where:
Base-Base interactions energy: -338.528
where: short stacking energy: -163.672
Base-Backbone interact. energy: -1.815
local terms energy: -196.573241
where:
bonds (distance) C4'-P energy: -45.280
bonds (distance) P-C4' energy: -40.029
flat angles C4'-P-C4' energy: -40.123
flat angles P-C4'-P energy: -27.374
tors. eta vs tors. theta energy: -43.768
Dist. restrs. and SS energy: 10.444 (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: 8
=====================================
Write number: 44
Temperature: 1.221429
Total energy: -521.130796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.130796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.019223 (E_RNA)
where:
Base-Base interactions energy: -348.946
where: short stacking energy: -145.548
Base-Backbone interact. energy: 1.221
local terms energy: -179.294684
where:
bonds (distance) C4'-P energy: -43.708
bonds (distance) P-C4' energy: -45.970
flat angles C4'-P-C4' energy: -39.362
flat angles P-C4'-P energy: -22.277
tors. eta vs tors. theta energy: -27.978
Dist. restrs. and SS energy: 5.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 44
Temperature: 1.285714
Total energy: -522.603090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.603090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.722304 (E_RNA)
where:
Base-Base interactions energy: -362.282
where: short stacking energy: -146.223
Base-Backbone interact. energy: -0.146
local terms energy: -164.294247
where:
bonds (distance) C4'-P energy: -36.548
bonds (distance) P-C4' energy: -38.681
flat angles C4'-P-C4' energy: -35.792
flat angles P-C4'-P energy: -21.837
tors. eta vs tors. theta energy: -31.437
Dist. restrs. and SS energy: 4.119 (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: 2
=====================================
Write number: 44
Temperature: 1.350000
Total energy: -324.002422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.002422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.026387 (E_RNA)
where:
Base-Base interactions energy: -221.412
where: short stacking energy: -102.167
Base-Backbone interact. energy: 4.515
local terms energy: -126.129979
where:
bonds (distance) C4'-P energy: -35.029
bonds (distance) P-C4' energy: -29.510
flat angles C4'-P-C4' energy: -27.078
flat angles P-C4'-P energy: -22.703
tors. eta vs tors. theta energy: -11.810
Dist. restrs. and SS energy: 19.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 45
Temperature: 0.900000
Total energy: -699.619744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.619744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.151465 (E_RNA)
where:
Base-Base interactions energy: -496.335
where: short stacking energy: -206.323
Base-Backbone interact. energy: -1.022
local terms energy: -209.793950
where:
bonds (distance) C4'-P energy: -39.779
bonds (distance) P-C4' energy: -43.361
flat angles C4'-P-C4' energy: -48.843
flat angles P-C4'-P energy: -34.641
tors. eta vs tors. theta energy: -43.170
Dist. restrs. and SS energy: 7.532 (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: 5
=====================================
Write number: 45
Temperature: 0.964286
Total energy: -684.629122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.629122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.865074 (E_RNA)
where:
Base-Base interactions energy: -466.882
where: short stacking energy: -226.465
Base-Backbone interact. energy: 6.354
local terms energy: -226.336892
where:
bonds (distance) C4'-P energy: -45.386
bonds (distance) P-C4' energy: -42.828
flat angles C4'-P-C4' energy: -51.023
flat angles P-C4'-P energy: -33.629
tors. eta vs tors. theta energy: -53.471
Dist. restrs. and SS energy: 2.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 45
Temperature: 1.028571
Total energy: -630.723888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.723888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.169936 (E_RNA)
where:
Base-Base interactions energy: -433.702
where: short stacking energy: -188.697
Base-Backbone interact. energy: -2.215
local terms energy: -197.253122
where:
bonds (distance) C4'-P energy: -40.425
bonds (distance) P-C4' energy: -42.861
flat angles C4'-P-C4' energy: -36.936
flat angles P-C4'-P energy: -35.114
tors. eta vs tors. theta energy: -41.917
Dist. restrs. and SS energy: 2.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 45
Temperature: 1.092857
Total energy: -574.119882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.119882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.306637 (E_RNA)
where:
Base-Base interactions energy: -396.738
where: short stacking energy: -158.573
Base-Backbone interact. energy: 0.326
local terms energy: -186.895160
where:
bonds (distance) C4'-P energy: -44.176
bonds (distance) P-C4' energy: -43.652
flat angles C4'-P-C4' energy: -44.975
flat angles P-C4'-P energy: -21.455
tors. eta vs tors. theta energy: -32.639
Dist. restrs. and SS energy: 9.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 45
Temperature: 1.157143
Total energy: -529.773728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.773728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.900532 (E_RNA)
where:
Base-Base interactions energy: -347.274
where: short stacking energy: -138.462
Base-Backbone interact. energy: -0.874
local terms energy: -189.752697
where:
bonds (distance) C4'-P energy: -41.769
bonds (distance) P-C4' energy: -37.124
flat angles C4'-P-C4' energy: -45.802
flat angles P-C4'-P energy: -25.905
tors. eta vs tors. theta energy: -39.153
Dist. restrs. and SS energy: 8.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 45
Temperature: 1.221429
Total energy: -516.026202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.026202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.853331 (E_RNA)
where:
Base-Base interactions energy: -343.706
where: short stacking energy: -138.389
Base-Backbone interact. energy: -1.129
local terms energy: -176.017852
where:
bonds (distance) C4'-P energy: -43.000
bonds (distance) P-C4' energy: -42.466
flat angles C4'-P-C4' energy: -42.334
flat angles P-C4'-P energy: -23.404
tors. eta vs tors. theta energy: -24.814
Dist. restrs. and SS energy: 4.827 (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: 8
=====================================
Write number: 45
Temperature: 1.285714
Total energy: -493.159666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.159666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.403088 (E_RNA)
where:
Base-Base interactions energy: -346.890
where: short stacking energy: -144.742
Base-Backbone interact. energy: -0.655
local terms energy: -151.858521
where:
bonds (distance) C4'-P energy: -32.761
bonds (distance) P-C4' energy: -31.202
flat angles C4'-P-C4' energy: -40.938
flat angles P-C4'-P energy: -24.498
tors. eta vs tors. theta energy: -22.459
Dist. restrs. and SS energy: 6.243 (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: 2
=====================================
Write number: 45
Temperature: 1.350000
Total energy: -378.013154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.013154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.879559 (E_RNA)
where:
Base-Base interactions energy: -276.270
where: short stacking energy: -115.720
Base-Backbone interact. energy: -0.430
local terms energy: -115.179118
where:
bonds (distance) C4'-P energy: -41.545
bonds (distance) P-C4' energy: -27.109
flat angles C4'-P-C4' energy: -20.611
flat angles P-C4'-P energy: -14.012
tors. eta vs tors. theta energy: -11.901
Dist. restrs. and SS energy: 13.866 (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: 5
=====================================
Write number: 46
Temperature: 0.900000
Total energy: -717.606048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.606048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.319741 (E_RNA)
where:
Base-Base interactions energy: -493.510
where: short stacking energy: -237.855
Base-Backbone interact. energy: 1.076
local terms energy: -226.885126
where:
bonds (distance) C4'-P energy: -45.696
bonds (distance) P-C4' energy: -52.314
flat angles C4'-P-C4' energy: -45.282
flat angles P-C4'-P energy: -31.698
tors. eta vs tors. theta energy: -51.894
Dist. restrs. and SS energy: 1.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 46
Temperature: 0.964286
Total energy: -696.073635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.073635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.688456 (E_RNA)
where:
Base-Base interactions energy: -508.046
where: short stacking energy: -213.935
Base-Backbone interact. energy: 1.771
local terms energy: -200.413552
where:
bonds (distance) C4'-P energy: -41.435
bonds (distance) P-C4' energy: -43.251
flat angles C4'-P-C4' energy: -41.094
flat angles P-C4'-P energy: -31.660
tors. eta vs tors. theta energy: -42.974
Dist. restrs. and SS energy: 10.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 46
Temperature: 1.028571
Total energy: -640.907152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.907152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.618256 (E_RNA)
where:
Base-Base interactions energy: -427.714
where: short stacking energy: -185.160
Base-Backbone interact. energy: -1.362
local terms energy: -214.543036
where:
bonds (distance) C4'-P energy: -44.660
bonds (distance) P-C4' energy: -44.439
flat angles C4'-P-C4' energy: -45.821
flat angles P-C4'-P energy: -37.543
tors. eta vs tors. theta energy: -42.079
Dist. restrs. and SS energy: 2.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 46
Temperature: 1.092857
Total energy: -565.290358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.290358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.964069 (E_RNA)
where:
Base-Base interactions energy: -393.954
where: short stacking energy: -151.464
Base-Backbone interact. energy: -3.278
local terms energy: -176.732059
where:
bonds (distance) C4'-P energy: -41.873
bonds (distance) P-C4' energy: -38.390
flat angles C4'-P-C4' energy: -40.062
flat angles P-C4'-P energy: -22.189
tors. eta vs tors. theta energy: -34.219
Dist. restrs. and SS energy: 8.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 46
Temperature: 1.157143
Total energy: -553.234027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.234027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.566149 (E_RNA)
where:
Base-Base interactions energy: -358.221
where: short stacking energy: -177.459
Base-Backbone interact. energy: -0.258
local terms energy: -205.087827
where:
bonds (distance) C4'-P energy: -45.557
bonds (distance) P-C4' energy: -44.418
flat angles C4'-P-C4' energy: -41.821
flat angles P-C4'-P energy: -28.483
tors. eta vs tors. theta energy: -44.809
Dist. restrs. and SS energy: 10.332 (S_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: 46
Temperature: 1.221429
Total energy: -501.776391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.776391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.686910 (E_RNA)
where:
Base-Base interactions energy: -318.078
where: short stacking energy: -119.912
Base-Backbone interact. energy: -2.149
local terms energy: -185.459136
where:
bonds (distance) C4'-P energy: -47.449
bonds (distance) P-C4' energy: -49.575
flat angles C4'-P-C4' energy: -40.587
flat angles P-C4'-P energy: -24.921
tors. eta vs tors. theta energy: -22.927
Dist. restrs. and SS energy: 3.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 46
Temperature: 1.285714
Total energy: -502.722861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.722861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.713317 (E_RNA)
where:
Base-Base interactions energy: -347.612
where: short stacking energy: -153.034
Base-Backbone interact. energy: -2.630
local terms energy: -154.471733
where:
bonds (distance) C4'-P energy: -23.781
bonds (distance) P-C4' energy: -47.069
flat angles C4'-P-C4' energy: -37.447
flat angles P-C4'-P energy: -17.640
tors. eta vs tors. theta energy: -28.535
Dist. restrs. and SS energy: 1.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 46
Temperature: 1.350000
Total energy: -418.283737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.283737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.880840 (E_RNA)
where:
Base-Base interactions energy: -283.805
where: short stacking energy: -104.215
Base-Backbone interact. energy: -0.923
local terms energy: -140.152976
where:
bonds (distance) C4'-P energy: -38.009
bonds (distance) P-C4' energy: -29.994
flat angles C4'-P-C4' energy: -37.644
flat angles P-C4'-P energy: -22.429
tors. eta vs tors. theta energy: -12.077
Dist. restrs. and SS energy: 6.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 47
Temperature: 0.900000
Total energy: -733.019350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -733.019350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.915098 (E_RNA)
where:
Base-Base interactions energy: -498.512
where: short stacking energy: -236.057
Base-Backbone interact. energy: 1.126
local terms energy: -236.528850
where:
bonds (distance) C4'-P energy: -48.179
bonds (distance) P-C4' energy: -53.420
flat angles C4'-P-C4' energy: -52.059
flat angles P-C4'-P energy: -31.383
tors. eta vs tors. theta energy: -51.488
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: 2, replica: 3
=====================================
Write number: 47
Temperature: 0.964286
Total energy: -688.691497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.691497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.059012 (E_RNA)
where:
Base-Base interactions energy: -489.944
where: short stacking energy: -217.694
Base-Backbone interact. energy: 0.825
local terms energy: -212.939493
where:
bonds (distance) C4'-P energy: -46.813
bonds (distance) P-C4' energy: -45.442
flat angles C4'-P-C4' energy: -44.606
flat angles P-C4'-P energy: -28.943
tors. eta vs tors. theta energy: -47.135
Dist. restrs. and SS energy: 13.368 (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: 6
=====================================
Write number: 47
Temperature: 1.028571
Total energy: -628.156786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.156786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.596425 (E_RNA)
where:
Base-Base interactions energy: -436.049
where: short stacking energy: -182.758
Base-Backbone interact. energy: 1.303
local terms energy: -194.850337
where:
bonds (distance) C4'-P energy: -42.529
bonds (distance) P-C4' energy: -48.258
flat angles C4'-P-C4' energy: -48.328
flat angles P-C4'-P energy: -24.294
tors. eta vs tors. theta energy: -31.441
Dist. restrs. and SS energy: 1.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 47
Temperature: 1.092857
Total energy: -576.834875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.834875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.742843 (E_RNA)
where:
Base-Base interactions energy: -388.945
where: short stacking energy: -156.781
Base-Backbone interact. energy: -2.196
local terms energy: -196.601483
where:
bonds (distance) C4'-P energy: -51.543
bonds (distance) P-C4' energy: -41.214
flat angles C4'-P-C4' energy: -44.633
flat angles P-C4'-P energy: -28.212
tors. eta vs tors. theta energy: -30.999
Dist. restrs. and SS energy: 10.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 47
Temperature: 1.157143
Total energy: -557.727585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.727585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.419785 (E_RNA)
where:
Base-Base interactions energy: -382.477
where: short stacking energy: -181.556
Base-Backbone interact. energy: 0.613
local terms energy: -182.556421
where:
bonds (distance) C4'-P energy: -25.435
bonds (distance) P-C4' energy: -46.875
flat angles C4'-P-C4' energy: -42.252
flat angles P-C4'-P energy: -26.270
tors. eta vs tors. theta energy: -41.723
Dist. restrs. and SS energy: 6.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 47
Temperature: 1.221429
Total energy: -546.297696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.297696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.724480 (E_RNA)
where:
Base-Base interactions energy: -375.911
where: short stacking energy: -171.328
Base-Backbone interact. energy: -0.516
local terms energy: -172.298068
where:
bonds (distance) C4'-P energy: -33.596
bonds (distance) P-C4' energy: -32.417
flat angles C4'-P-C4' energy: -47.154
flat angles P-C4'-P energy: -34.335
tors. eta vs tors. theta energy: -24.796
Dist. restrs. and SS energy: 2.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 47
Temperature: 1.285714
Total energy: -468.540711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.540711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.178358 (E_RNA)
where:
Base-Base interactions energy: -321.711
where: short stacking energy: -133.965
Base-Backbone interact. energy: -2.321
local terms energy: -146.145997
where:
bonds (distance) C4'-P energy: -24.139
bonds (distance) P-C4' energy: -31.601
flat angles C4'-P-C4' energy: -32.501
flat angles P-C4'-P energy: -29.280
tors. eta vs tors. theta energy: -28.625
Dist. restrs. and SS energy: 1.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 47
Temperature: 1.350000
Total energy: -383.560717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.560717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.796508 (E_RNA)
where:
Base-Base interactions energy: -256.736
where: short stacking energy: -110.027
Base-Backbone interact. energy: 6.176
local terms energy: -151.236571
where:
bonds (distance) C4'-P energy: -38.008
bonds (distance) P-C4' energy: -32.974
flat angles C4'-P-C4' energy: -41.733
flat angles P-C4'-P energy: -27.105
tors. eta vs tors. theta energy: -11.416
Dist. restrs. and SS energy: 18.236 (S_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: 48
Temperature: 0.900000
Total energy: -697.253660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.253660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.232206 (E_RNA)
where:
Base-Base interactions energy: -482.151
where: short stacking energy: -222.309
Base-Backbone interact. energy: 3.854
local terms energy: -219.935242
where:
bonds (distance) C4'-P energy: -42.282
bonds (distance) P-C4' energy: -48.659
flat angles C4'-P-C4' energy: -46.835
flat angles P-C4'-P energy: -30.471
tors. eta vs tors. theta energy: -51.689
Dist. restrs. and SS energy: 0.979 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 48
Temperature: 0.964286
Total energy: -678.210537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.210537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.069525 (E_RNA)
where:
Base-Base interactions energy: -489.997
where: short stacking energy: -210.480
Base-Backbone interact. energy: -1.140
local terms energy: -197.931606
where:
bonds (distance) C4'-P energy: -40.501
bonds (distance) P-C4' energy: -41.611
flat angles C4'-P-C4' energy: -41.636
flat angles P-C4'-P energy: -29.515
tors. eta vs tors. theta energy: -44.668
Dist. restrs. and SS energy: 10.859 (S_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: 48
Temperature: 1.028571
Total energy: -606.166577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.166577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.871517 (E_RNA)
where:
Base-Base interactions energy: -414.646
where: short stacking energy: -184.640
Base-Backbone interact. energy: 0.847
local terms energy: -196.073074
where:
bonds (distance) C4'-P energy: -35.127
bonds (distance) P-C4' energy: -42.778
flat angles C4'-P-C4' energy: -51.748
flat angles P-C4'-P energy: -29.023
tors. eta vs tors. theta energy: -37.397
Dist. restrs. and SS energy: 3.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 48
Temperature: 1.092857
Total energy: -577.213135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.213135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.184774 (E_RNA)
where:
Base-Base interactions energy: -410.571
where: short stacking energy: -164.929
Base-Backbone interact. energy: -1.987
local terms energy: -174.627132
where:
bonds (distance) C4'-P energy: -30.560
bonds (distance) P-C4' energy: -49.878
flat angles C4'-P-C4' energy: -45.064
flat angles P-C4'-P energy: -20.059
tors. eta vs tors. theta energy: -29.066
Dist. restrs. and SS energy: 9.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 48
Temperature: 1.157143
Total energy: -541.862952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.862952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.188508 (E_RNA)
where:
Base-Base interactions energy: -367.696
where: short stacking energy: -153.940
Base-Backbone interact. energy: -1.715
local terms energy: -181.777384
where:
bonds (distance) C4'-P energy: -37.661
bonds (distance) P-C4' energy: -44.221
flat angles C4'-P-C4' energy: -39.147
flat angles P-C4'-P energy: -18.009
tors. eta vs tors. theta energy: -42.739
Dist. restrs. and SS energy: 9.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 48
Temperature: 1.221429
Total energy: -501.900707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.900707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.777239 (E_RNA)
where:
Base-Base interactions energy: -357.223
where: short stacking energy: -165.432
Base-Backbone interact. energy: -0.651
local terms energy: -147.903240
where:
bonds (distance) C4'-P energy: -28.238
bonds (distance) P-C4' energy: -32.539
flat angles C4'-P-C4' energy: -36.855
flat angles P-C4'-P energy: -23.802
tors. eta vs tors. theta energy: -26.470
Dist. restrs. and SS energy: 3.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 48
Temperature: 1.285714
Total energy: -501.700134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.700134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.763506 (E_RNA)
where:
Base-Base interactions energy: -346.158
where: short stacking energy: -144.602
Base-Backbone interact. energy: -0.541
local terms energy: -158.064618
where:
bonds (distance) C4'-P energy: -24.833
bonds (distance) P-C4' energy: -43.908
flat angles C4'-P-C4' energy: -36.618
flat angles P-C4'-P energy: -22.800
tors. eta vs tors. theta energy: -29.907
Dist. restrs. and SS energy: 3.063 (S_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: 1.350000
Total energy: -416.642706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.642706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.388271 (E_RNA)
where:
Base-Base interactions energy: -283.629
where: short stacking energy: -116.333
Base-Backbone interact. energy: 0.051
local terms energy: -139.810480
where:
bonds (distance) C4'-P energy: -29.478
bonds (distance) P-C4' energy: -43.282
flat angles C4'-P-C4' energy: -34.821
flat angles P-C4'-P energy: -16.513
tors. eta vs tors. theta energy: -15.717
Dist. restrs. and SS energy: 6.746 (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: 49
Temperature: 0.900000
Total energy: -716.442989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -716.442989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -717.318718 (E_RNA)
where:
Base-Base interactions energy: -498.551
where: short stacking energy: -238.676
Base-Backbone interact. energy: 9.551
local terms energy: -228.318618
where:
bonds (distance) C4'-P energy: -45.646
bonds (distance) P-C4' energy: -50.263
flat angles C4'-P-C4' energy: -42.388
flat angles P-C4'-P energy: -37.457
tors. eta vs tors. theta energy: -52.564
Dist. restrs. and SS energy: 0.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 49
Temperature: 0.964286
Total energy: -688.194967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.194967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.319118 (E_RNA)
where:
Base-Base interactions energy: -501.389
where: short stacking energy: -200.404
Base-Backbone interact. energy: -1.081
local terms energy: -197.849616
where:
bonds (distance) C4'-P energy: -39.613
bonds (distance) P-C4' energy: -36.564
flat angles C4'-P-C4' energy: -52.398
flat angles P-C4'-P energy: -22.305
tors. eta vs tors. theta energy: -46.969
Dist. restrs. and SS energy: 12.124 (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: 6
=====================================
Write number: 49
Temperature: 1.028571
Total energy: -642.984283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.984283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.988886 (E_RNA)
where:
Base-Base interactions energy: -436.343
where: short stacking energy: -185.103
Base-Backbone interact. energy: -0.810
local terms energy: -207.835673
where:
bonds (distance) C4'-P energy: -40.623
bonds (distance) P-C4' energy: -47.345
flat angles C4'-P-C4' energy: -44.882
flat angles P-C4'-P energy: -32.556
tors. eta vs tors. theta energy: -42.430
Dist. restrs. and SS energy: 2.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 49
Temperature: 1.092857
Total energy: -547.395095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.395095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.243118 (E_RNA)
where:
Base-Base interactions energy: -378.896
where: short stacking energy: -163.568
Base-Backbone interact. energy: 0.553
local terms energy: -178.900362
where:
bonds (distance) C4'-P energy: -35.439
bonds (distance) P-C4' energy: -34.648
flat angles C4'-P-C4' energy: -43.754
flat angles P-C4'-P energy: -26.312
tors. eta vs tors. theta energy: -38.747
Dist. restrs. and SS energy: 9.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 49
Temperature: 1.157143
Total energy: -546.249863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.249863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.563292 (E_RNA)
where:
Base-Base interactions energy: -379.312
where: short stacking energy: -176.931
Base-Backbone interact. energy: -0.950
local terms energy: -175.301758
where:
bonds (distance) C4'-P energy: -35.297
bonds (distance) P-C4' energy: -43.944
flat angles C4'-P-C4' energy: -39.052
flat angles P-C4'-P energy: -19.812
tors. eta vs tors. theta energy: -37.197
Dist. restrs. and SS energy: 9.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 49
Temperature: 1.221429
Total energy: -552.424624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.424624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.420412 (E_RNA)
where:
Base-Base interactions energy: -362.886
where: short stacking energy: -153.639
Base-Backbone interact. energy: -1.444
local terms energy: -190.090365
where:
bonds (distance) C4'-P energy: -43.160
bonds (distance) P-C4' energy: -45.166
flat angles C4'-P-C4' energy: -36.089
flat angles P-C4'-P energy: -31.582
tors. eta vs tors. theta energy: -34.092
Dist. restrs. and SS energy: 1.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 49
Temperature: 1.285714
Total energy: -505.618363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.618363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.827154 (E_RNA)
where:
Base-Base interactions energy: -357.172
where: short stacking energy: -131.575
Base-Backbone interact. energy: -0.107
local terms energy: -149.548491
where:
bonds (distance) C4'-P energy: -25.647
bonds (distance) P-C4' energy: -36.842
flat angles C4'-P-C4' energy: -40.587
flat angles P-C4'-P energy: -22.739
tors. eta vs tors. theta energy: -23.734
Dist. restrs. and SS energy: 1.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 49
Temperature: 1.350000
Total energy: -440.481885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.481885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.479501 (E_RNA)
where:
Base-Base interactions energy: -296.774
where: short stacking energy: -113.205
Base-Backbone interact. energy: -0.142
local terms energy: -147.563535
where:
bonds (distance) C4'-P energy: -32.675
bonds (distance) P-C4' energy: -37.089
flat angles C4'-P-C4' energy: -34.248
flat angles P-C4'-P energy: -20.221
tors. eta vs tors. theta energy: -23.331
Dist. restrs. and SS energy: 3.998 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 50
Temperature: 0.900000
Total energy: -688.277321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.277321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.827171 (E_RNA)
where:
Base-Base interactions energy: -484.377
where: short stacking energy: -198.600
Base-Backbone interact. energy: -0.904
local terms energy: -214.546284
where:
bonds (distance) C4'-P energy: -52.573
bonds (distance) P-C4' energy: -38.529
flat angles C4'-P-C4' energy: -54.332
flat angles P-C4'-P energy: -22.353
tors. eta vs tors. theta energy: -46.759
Dist. restrs. and SS energy: 11.550 (S_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: 50
Temperature: 0.964286
Total energy: -671.755844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.755844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.784987 (E_RNA)
where:
Base-Base interactions energy: -462.898
where: short stacking energy: -214.816
Base-Backbone interact. energy: 7.898
local terms energy: -217.784832
where:
bonds (distance) C4'-P energy: -40.671
bonds (distance) P-C4' energy: -47.126
flat angles C4'-P-C4' energy: -52.338
flat angles P-C4'-P energy: -28.314
tors. eta vs tors. theta energy: -49.336
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: 3, replica: 7
=====================================
Write number: 50
Temperature: 1.028571
Total energy: -531.588570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.588570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.535306 (E_RNA)
where:
Base-Base interactions energy: -357.076
where: short stacking energy: -150.976
Base-Backbone interact. energy: -1.955
local terms energy: -183.504037
where:
bonds (distance) C4'-P energy: -41.579
bonds (distance) P-C4' energy: -41.373
flat angles C4'-P-C4' energy: -47.040
flat angles P-C4'-P energy: -32.961
tors. eta vs tors. theta energy: -20.551
Dist. restrs. and SS energy: 10.947 (S_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: 50
Temperature: 1.092857
Total energy: -617.845569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.845569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.551104 (E_RNA)
where:
Base-Base interactions energy: -434.525
where: short stacking energy: -189.656
Base-Backbone interact. energy: 2.414
local terms energy: -187.439682
where:
bonds (distance) C4'-P energy: -37.560
bonds (distance) P-C4' energy: -32.417
flat angles C4'-P-C4' energy: -43.307
flat angles P-C4'-P energy: -31.657
tors. eta vs tors. theta energy: -42.499
Dist. restrs. and SS energy: 1.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 50
Temperature: 1.157143
Total energy: -539.345227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.345227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.694163 (E_RNA)
where:
Base-Base interactions energy: -357.800
where: short stacking energy: -176.354
Base-Backbone interact. energy: -0.290
local terms energy: -191.604948
where:
bonds (distance) C4'-P energy: -41.923
bonds (distance) P-C4' energy: -44.068
flat angles C4'-P-C4' energy: -39.820
flat angles P-C4'-P energy: -19.978
tors. eta vs tors. theta energy: -45.816
Dist. restrs. and SS energy: 10.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 50
Temperature: 1.221429
Total energy: -560.888859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.888859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.007809 (E_RNA)
where:
Base-Base interactions energy: -379.540
where: short stacking energy: -152.234
Base-Backbone interact. energy: 0.392
local terms energy: -182.859552
where:
bonds (distance) C4'-P energy: -47.856
bonds (distance) P-C4' energy: -31.766
flat angles C4'-P-C4' energy: -50.348
flat angles P-C4'-P energy: -21.131
tors. eta vs tors. theta energy: -31.759
Dist. restrs. and SS energy: 1.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 50
Temperature: 1.285714
Total energy: -562.030285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.030285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.791018 (E_RNA)
where:
Base-Base interactions energy: -397.772
where: short stacking energy: -159.549
Base-Backbone interact. energy: -0.610
local terms energy: -165.408767
where:
bonds (distance) C4'-P energy: -36.445
bonds (distance) P-C4' energy: -37.398
flat angles C4'-P-C4' energy: -43.389
flat angles P-C4'-P energy: -27.438
tors. eta vs tors. theta energy: -20.739
Dist. restrs. and SS energy: 1.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 50
Temperature: 1.350000
Total energy: -464.245396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.245396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.946414 (E_RNA)
where:
Base-Base interactions energy: -320.203
where: short stacking energy: -138.733
Base-Backbone interact. energy: 0.101
local terms energy: -145.844053
where:
bonds (distance) C4'-P energy: -28.224
bonds (distance) P-C4' energy: -41.177
flat angles C4'-P-C4' energy: -36.969
flat angles P-C4'-P energy: -18.146
tors. eta vs tors. theta energy: -21.329
Dist. restrs. and SS energy: 1.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 51
Temperature: 0.900000
Total energy: -702.123923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.123923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.806820 (E_RNA)
where:
Base-Base interactions energy: -493.092
where: short stacking energy: -209.622
Base-Backbone interact. energy: -1.490
local terms energy: -219.225029
where:
bonds (distance) C4'-P energy: -42.483
bonds (distance) P-C4' energy: -50.592
flat angles C4'-P-C4' energy: -43.787
flat angles P-C4'-P energy: -30.822
tors. eta vs tors. theta energy: -51.542
Dist. restrs. and SS energy: 11.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 51
Temperature: 0.964286
Total energy: -699.332982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.332982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.356651 (E_RNA)
where:
Base-Base interactions energy: -487.933
where: short stacking energy: -228.895
Base-Backbone interact. energy: 0.852
local terms energy: -213.276151
where:
bonds (distance) C4'-P energy: -47.037
bonds (distance) P-C4' energy: -40.841
flat angles C4'-P-C4' energy: -43.381
flat angles P-C4'-P energy: -31.531
tors. eta vs tors. theta energy: -50.486
Dist. restrs. and SS energy: 1.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 51
Temperature: 1.028571
Total energy: -567.072247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.072247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.246021 (E_RNA)
where:
Base-Base interactions energy: -381.228
where: short stacking energy: -171.073
Base-Backbone interact. energy: -0.786
local terms energy: -196.232042
where:
bonds (distance) C4'-P energy: -42.220
bonds (distance) P-C4' energy: -41.332
flat angles C4'-P-C4' energy: -45.585
flat angles P-C4'-P energy: -26.372
tors. eta vs tors. theta energy: -40.724
Dist. restrs. and SS energy: 11.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 51
Temperature: 1.092857
Total energy: -612.648696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.648696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.981334 (E_RNA)
where:
Base-Base interactions energy: -416.858
where: short stacking energy: -205.024
Base-Backbone interact. energy: -1.537
local terms energy: -200.586741
where:
bonds (distance) C4'-P energy: -47.544
bonds (distance) P-C4' energy: -36.427
flat angles C4'-P-C4' energy: -42.160
flat angles P-C4'-P energy: -30.724
tors. eta vs tors. theta energy: -43.733
Dist. restrs. and SS energy: 6.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 51
Temperature: 1.157143
Total energy: -539.869213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.869213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.994757 (E_RNA)
where:
Base-Base interactions energy: -369.152
where: short stacking energy: -182.911
Base-Backbone interact. energy: -0.696
local terms energy: -180.147321
where:
bonds (distance) C4'-P energy: -33.753
bonds (distance) P-C4' energy: -40.116
flat angles C4'-P-C4' energy: -39.084
flat angles P-C4'-P energy: -26.603
tors. eta vs tors. theta energy: -40.592
Dist. restrs. and SS energy: 10.126 (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: 51
Temperature: 1.221429
Total energy: -562.858177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.858177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.392032 (E_RNA)
where:
Base-Base interactions energy: -371.005
where: short stacking energy: -166.027
Base-Backbone interact. energy: 0.172
local terms energy: -193.558769
where:
bonds (distance) C4'-P energy: -46.801
bonds (distance) P-C4' energy: -49.740
flat angles C4'-P-C4' energy: -48.198
flat angles P-C4'-P energy: -22.190
tors. eta vs tors. theta energy: -26.630
Dist. restrs. and SS energy: 1.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 51
Temperature: 1.285714
Total energy: -512.432857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.432857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.945401 (E_RNA)
where:
Base-Base interactions energy: -348.634
where: short stacking energy: -136.681
Base-Backbone interact. energy: 0.264
local terms energy: -166.575306
where:
bonds (distance) C4'-P energy: -39.939
bonds (distance) P-C4' energy: -44.399
flat angles C4'-P-C4' energy: -34.874
flat angles P-C4'-P energy: -16.890
tors. eta vs tors. theta energy: -30.474
Dist. restrs. and SS energy: 2.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 51
Temperature: 1.350000
Total energy: -486.439246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.439246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.937900 (E_RNA)
where:
Base-Base interactions energy: -342.887
where: short stacking energy: -130.541
Base-Backbone interact. energy: 6.147
local terms energy: -154.197244
where:
bonds (distance) C4'-P energy: -23.724
bonds (distance) P-C4' energy: -36.167
flat angles C4'-P-C4' energy: -46.141
flat angles P-C4'-P energy: -17.820
tors. eta vs tors. theta energy: -30.346
Dist. restrs. and SS energy: 4.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 52
Temperature: 0.900000
Total energy: -700.730445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.730445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.604107 (E_RNA)
where:
Base-Base interactions energy: -504.556
where: short stacking energy: -205.309
Base-Backbone interact. energy: 0.683
local terms energy: -206.730855
where:
bonds (distance) C4'-P energy: -38.405
bonds (distance) P-C4' energy: -41.285
flat angles C4'-P-C4' energy: -39.271
flat angles P-C4'-P energy: -38.384
tors. eta vs tors. theta energy: -49.386
Dist. restrs. and SS energy: 9.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 52
Temperature: 0.964286
Total energy: -719.632396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.632396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.581266 (E_RNA)
where:
Base-Base interactions energy: -503.301
where: short stacking energy: -223.879
Base-Backbone interact. energy: 4.398
local terms energy: -221.678531
where:
bonds (distance) C4'-P energy: -35.404
bonds (distance) P-C4' energy: -48.575
flat angles C4'-P-C4' energy: -47.285
flat angles P-C4'-P energy: -36.162
tors. eta vs tors. theta energy: -54.253
Dist. restrs. and SS energy: 0.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 52
Temperature: 1.028571
Total energy: -628.785662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.785662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.269959 (E_RNA)
where:
Base-Base interactions energy: -445.181
where: short stacking energy: -194.172
Base-Backbone interact. energy: 0.241
local terms energy: -190.329348
where:
bonds (distance) C4'-P energy: -36.792
bonds (distance) P-C4' energy: -37.065
flat angles C4'-P-C4' energy: -41.296
flat angles P-C4'-P energy: -30.305
tors. eta vs tors. theta energy: -44.871
Dist. restrs. and SS energy: 6.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 52
Temperature: 1.092857
Total energy: -536.130092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.130092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.967300 (E_RNA)
where:
Base-Base interactions energy: -371.341
where: short stacking energy: -147.458
Base-Backbone interact. energy: -1.741
local terms energy: -176.884991
where:
bonds (distance) C4'-P energy: -37.386
bonds (distance) P-C4' energy: -48.404
flat angles C4'-P-C4' energy: -42.203
flat angles P-C4'-P energy: -23.733
tors. eta vs tors. theta energy: -25.159
Dist. restrs. and SS energy: 13.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 52
Temperature: 1.157143
Total energy: -588.733521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.733521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.670774 (E_RNA)
where:
Base-Base interactions energy: -408.578
where: short stacking energy: -168.146
Base-Backbone interact. energy: -1.069
local terms energy: -180.023657
where:
bonds (distance) C4'-P energy: -37.460
bonds (distance) P-C4' energy: -45.445
flat angles C4'-P-C4' energy: -42.924
flat angles P-C4'-P energy: -22.971
tors. eta vs tors. theta energy: -31.225
Dist. restrs. and SS energy: 0.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 52
Temperature: 1.221429
Total energy: -521.184340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.184340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.627449 (E_RNA)
where:
Base-Base interactions energy: -346.477
where: short stacking energy: -153.428
Base-Backbone interact. energy: -0.631
local terms energy: -182.518869
where:
bonds (distance) C4'-P energy: -37.876
bonds (distance) P-C4' energy: -34.341
flat angles C4'-P-C4' energy: -48.394
flat angles P-C4'-P energy: -26.000
tors. eta vs tors. theta energy: -35.908
Dist. restrs. and SS energy: 8.443 (S_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: 52
Temperature: 1.285714
Total energy: -466.797494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.797494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.324360 (E_RNA)
where:
Base-Base interactions energy: -314.098
where: short stacking energy: -127.617
Base-Backbone interact. energy: -1.447
local terms energy: -157.779409
where:
bonds (distance) C4'-P energy: -32.585
bonds (distance) P-C4' energy: -47.274
flat angles C4'-P-C4' energy: -36.525
flat angles P-C4'-P energy: -17.849
tors. eta vs tors. theta energy: -23.547
Dist. restrs. and SS energy: 6.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 52
Temperature: 1.350000
Total energy: -508.797288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.797288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.378160 (E_RNA)
where:
Base-Base interactions energy: -340.478
where: short stacking energy: -143.898
Base-Backbone interact. energy: -0.657
local terms energy: -168.243206
where:
bonds (distance) C4'-P energy: -32.828
bonds (distance) P-C4' energy: -45.176
flat angles C4'-P-C4' energy: -35.164
flat angles P-C4'-P energy: -20.422
tors. eta vs tors. theta energy: -34.653
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 53
Temperature: 0.900000
Total energy: -698.754532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.754532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.822862 (E_RNA)
where:
Base-Base interactions energy: -495.336
where: short stacking energy: -197.281
Base-Backbone interact. energy: -2.266
local terms energy: -213.221390
where:
bonds (distance) C4'-P energy: -42.868
bonds (distance) P-C4' energy: -48.319
flat angles C4'-P-C4' energy: -43.799
flat angles P-C4'-P energy: -35.211
tors. eta vs tors. theta energy: -43.024
Dist. restrs. and SS energy: 12.068 (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: 5
=====================================
Write number: 53
Temperature: 0.964286
Total energy: -719.824862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.824862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.745451 (E_RNA)
where:
Base-Base interactions energy: -490.936
where: short stacking energy: -221.078
Base-Backbone interact. energy: -0.503
local terms energy: -229.306648
where:
bonds (distance) C4'-P energy: -45.685
bonds (distance) P-C4' energy: -47.733
flat angles C4'-P-C4' energy: -49.701
flat angles P-C4'-P energy: -28.797
tors. eta vs tors. theta energy: -57.391
Dist. restrs. and SS energy: 0.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 53
Temperature: 1.028571
Total energy: -621.835130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.835130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.467289 (E_RNA)
where:
Base-Base interactions energy: -428.020
where: short stacking energy: -193.797
Base-Backbone interact. energy: -0.521
local terms energy: -197.926086
where:
bonds (distance) C4'-P energy: -41.145
bonds (distance) P-C4' energy: -41.559
flat angles C4'-P-C4' energy: -42.094
flat angles P-C4'-P energy: -34.271
tors. eta vs tors. theta energy: -38.857
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: 4, replica: 1
=====================================
Write number: 53
Temperature: 1.092857
Total energy: -612.833038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.833038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.220544 (E_RNA)
where:
Base-Base interactions energy: -410.432
where: short stacking energy: -168.054
Base-Backbone interact. energy: -0.780
local terms energy: -204.009428
where:
bonds (distance) C4'-P energy: -45.942
bonds (distance) P-C4' energy: -49.826
flat angles C4'-P-C4' energy: -41.603
flat angles P-C4'-P energy: -30.130
tors. eta vs tors. theta energy: -36.509
Dist. restrs. and SS energy: 2.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 53
Temperature: 1.157143
Total energy: -528.190044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.190044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.634908 (E_RNA)
where:
Base-Base interactions energy: -389.397
where: short stacking energy: -172.092
Base-Backbone interact. energy: -0.448
local terms energy: -150.789669
where:
bonds (distance) C4'-P energy: -38.076
bonds (distance) P-C4' energy: -40.919
flat angles C4'-P-C4' energy: -24.985
flat angles P-C4'-P energy: -18.520
tors. eta vs tors. theta energy: -28.288
Dist. restrs. and SS energy: 12.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 53
Temperature: 1.221429
Total energy: -514.311085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.311085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.656878 (E_RNA)
where:
Base-Base interactions energy: -350.602
where: short stacking energy: -163.513
Base-Backbone interact. energy: -0.161
local terms energy: -177.893205
where:
bonds (distance) C4'-P energy: -42.497
bonds (distance) P-C4' energy: -36.002
flat angles C4'-P-C4' energy: -41.490
flat angles P-C4'-P energy: -22.767
tors. eta vs tors. theta energy: -35.136
Dist. restrs. and SS energy: 14.346 (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: 2
=====================================
Write number: 53
Temperature: 1.285714
Total energy: -465.309531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.309531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.683772 (E_RNA)
where:
Base-Base interactions energy: -309.335
where: short stacking energy: -129.803
Base-Backbone interact. energy: 0.552
local terms energy: -162.900491
where:
bonds (distance) C4'-P energy: -29.672
bonds (distance) P-C4' energy: -44.816
flat angles C4'-P-C4' energy: -31.829
flat angles P-C4'-P energy: -33.277
tors. eta vs tors. theta energy: -23.306
Dist. restrs. and SS energy: 6.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 53
Temperature: 1.350000
Total energy: -520.374593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.374593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.360336 (E_RNA)
where:
Base-Base interactions energy: -359.497
where: short stacking energy: -169.033
Base-Backbone interact. energy: -1.772
local terms energy: -161.091095
where:
bonds (distance) C4'-P energy: -32.117
bonds (distance) P-C4' energy: -27.203
flat angles C4'-P-C4' energy: -38.707
flat angles P-C4'-P energy: -26.609
tors. eta vs tors. theta energy: -36.455
Dist. restrs. and SS energy: 1.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 54
Temperature: 0.900000
Total energy: -685.384813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.384813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.261869 (E_RNA)
where:
Base-Base interactions energy: -485.001
where: short stacking energy: -197.987
Base-Backbone interact. energy: -1.303
local terms energy: -208.957688
where:
bonds (distance) C4'-P energy: -40.226
bonds (distance) P-C4' energy: -45.247
flat angles C4'-P-C4' energy: -51.386
flat angles P-C4'-P energy: -27.673
tors. eta vs tors. theta energy: -44.426
Dist. restrs. and SS energy: 9.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 54
Temperature: 0.964286
Total energy: -723.688560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.688560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -725.113655 (E_RNA)
where:
Base-Base interactions energy: -475.428
where: short stacking energy: -230.197
Base-Backbone interact. energy: -2.443
local terms energy: -247.242728
where:
bonds (distance) C4'-P energy: -46.076
bonds (distance) P-C4' energy: -55.731
flat angles C4'-P-C4' energy: -50.759
flat angles P-C4'-P energy: -31.336
tors. eta vs tors. theta energy: -63.340
Dist. restrs. and SS energy: 1.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 54
Temperature: 1.028571
Total energy: -635.408875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.408875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.239538 (E_RNA)
where:
Base-Base interactions energy: -446.574
where: short stacking energy: -190.480
Base-Backbone interact. energy: 1.378
local terms energy: -197.042853
where:
bonds (distance) C4'-P energy: -33.847
bonds (distance) P-C4' energy: -42.778
flat angles C4'-P-C4' energy: -49.942
flat angles P-C4'-P energy: -23.733
tors. eta vs tors. theta energy: -46.743
Dist. restrs. and SS energy: 6.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 54
Temperature: 1.092857
Total energy: -623.425167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.425167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.200771 (E_RNA)
where:
Base-Base interactions energy: -420.726
where: short stacking energy: -183.255
Base-Backbone interact. energy: -1.259
local terms energy: -202.215369
where:
bonds (distance) C4'-P energy: -40.924
bonds (distance) P-C4' energy: -42.720
flat angles C4'-P-C4' energy: -45.908
flat angles P-C4'-P energy: -30.411
tors. eta vs tors. theta energy: -42.252
Dist. restrs. and SS energy: 0.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 54
Temperature: 1.157143
Total energy: -543.269612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.269612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.571594 (E_RNA)
where:
Base-Base interactions energy: -362.016
where: short stacking energy: -181.493
Base-Backbone interact. energy: 2.264
local terms energy: -192.820121
where:
bonds (distance) C4'-P energy: -36.977
bonds (distance) P-C4' energy: -41.522
flat angles C4'-P-C4' energy: -41.366
flat angles P-C4'-P energy: -29.977
tors. eta vs tors. theta energy: -42.977
Dist. restrs. and SS energy: 9.302 (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: 7
=====================================
Write number: 54
Temperature: 1.221429
Total energy: -507.899866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.899866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.315308 (E_RNA)
where:
Base-Base interactions energy: -340.495
where: short stacking energy: -155.926
Base-Backbone interact. energy: -2.005
local terms energy: -177.814754
where:
bonds (distance) C4'-P energy: -35.010
bonds (distance) P-C4' energy: -44.489
flat angles C4'-P-C4' energy: -36.541
flat angles P-C4'-P energy: -28.893
tors. eta vs tors. theta energy: -32.882
Dist. restrs. and SS energy: 12.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 54
Temperature: 1.285714
Total energy: -529.548356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.548356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.248100 (E_RNA)
where:
Base-Base interactions energy: -348.979
where: short stacking energy: -147.560
Base-Backbone interact. energy: 1.486
local terms energy: -185.755066
where:
bonds (distance) C4'-P energy: -35.260
bonds (distance) P-C4' energy: -41.152
flat angles C4'-P-C4' energy: -44.397
flat angles P-C4'-P energy: -33.108
tors. eta vs tors. theta energy: -31.838
Dist. restrs. and SS energy: 3.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 54
Temperature: 1.350000
Total energy: -453.412000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.412000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.070374 (E_RNA)
where:
Base-Base interactions energy: -295.208
where: short stacking energy: -133.451
Base-Backbone interact. energy: -1.168
local terms energy: -163.694243
where:
bonds (distance) C4'-P energy: -36.936
bonds (distance) P-C4' energy: -34.015
flat angles C4'-P-C4' energy: -40.391
flat angles P-C4'-P energy: -24.069
tors. eta vs tors. theta energy: -28.283
Dist. restrs. and SS energy: 6.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 55
Temperature: 0.900000
Total energy: -712.575652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.575652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.225332 (E_RNA)
where:
Base-Base interactions energy: -506.668
where: short stacking energy: -207.720
Base-Backbone interact. energy: -1.411
local terms energy: -213.146928
where:
bonds (distance) C4'-P energy: -47.376
bonds (distance) P-C4' energy: -51.724
flat angles C4'-P-C4' energy: -46.968
flat angles P-C4'-P energy: -25.435
tors. eta vs tors. theta energy: -41.644
Dist. restrs. and SS energy: 8.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 55
Temperature: 0.964286
Total energy: -718.482944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -718.482944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.636277 (E_RNA)
where:
Base-Base interactions energy: -485.250
where: short stacking energy: -225.096
Base-Backbone interact. energy: -1.764
local terms energy: -232.621867
where:
bonds (distance) C4'-P energy: -47.823
bonds (distance) P-C4' energy: -40.588
flat angles C4'-P-C4' energy: -47.807
flat angles P-C4'-P energy: -37.823
tors. eta vs tors. theta energy: -58.581
Dist. restrs. and SS energy: 1.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 55
Temperature: 1.028571
Total energy: -611.404077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.404077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.892491 (E_RNA)
where:
Base-Base interactions energy: -407.618
where: short stacking energy: -179.209
Base-Backbone interact. energy: 0.126
local terms energy: -208.400219
where:
bonds (distance) C4'-P energy: -46.008
bonds (distance) P-C4' energy: -38.345
flat angles C4'-P-C4' energy: -48.641
flat angles P-C4'-P energy: -30.826
tors. eta vs tors. theta energy: -44.581
Dist. restrs. and SS energy: 4.488 (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: 1
=====================================
Write number: 55
Temperature: 1.092857
Total energy: -635.556167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.556167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.767226 (E_RNA)
where:
Base-Base interactions energy: -443.945
where: short stacking energy: -190.774
Base-Backbone interact. energy: -0.642
local terms energy: -192.180056
where:
bonds (distance) C4'-P energy: -18.481
bonds (distance) P-C4' energy: -47.429
flat angles C4'-P-C4' energy: -47.265
flat angles P-C4'-P energy: -36.120
tors. eta vs tors. theta energy: -42.885
Dist. restrs. and SS energy: 1.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 55
Temperature: 1.157143
Total energy: -575.435221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.435221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.533179 (E_RNA)
where:
Base-Base interactions energy: -396.408
where: short stacking energy: -192.932
Base-Backbone interact. energy: -1.112
local terms energy: -185.012316
where:
bonds (distance) C4'-P energy: -35.465
bonds (distance) P-C4' energy: -32.299
flat angles C4'-P-C4' energy: -47.186
flat angles P-C4'-P energy: -32.722
tors. eta vs tors. theta energy: -37.340
Dist. restrs. and SS energy: 7.098 (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: 55
Temperature: 1.221429
Total energy: -555.404239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.404239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.621172 (E_RNA)
where:
Base-Base interactions energy: -382.292
where: short stacking energy: -165.138
Base-Backbone interact. energy: 3.883
local terms energy: -179.212333
where:
bonds (distance) C4'-P energy: -37.527
bonds (distance) P-C4' energy: -45.976
flat angles C4'-P-C4' energy: -27.592
flat angles P-C4'-P energy: -24.477
tors. eta vs tors. theta energy: -43.641
Dist. restrs. and SS energy: 2.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 55
Temperature: 1.285714
Total energy: -490.315749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.315749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.032750 (E_RNA)
where:
Base-Base interactions energy: -346.870
where: short stacking energy: -138.395
Base-Backbone interact. energy: 0.588
local terms energy: -156.750221
where:
bonds (distance) C4'-P energy: -34.116
bonds (distance) P-C4' energy: -33.528
flat angles C4'-P-C4' energy: -39.997
flat angles P-C4'-P energy: -20.382
tors. eta vs tors. theta energy: -28.727
Dist. restrs. and SS energy: 12.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 55
Temperature: 1.350000
Total energy: -467.574123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.574123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.472551 (E_RNA)
where:
Base-Base interactions energy: -319.274
where: short stacking energy: -139.576
Base-Backbone interact. energy: 2.592
local terms energy: -155.790610
where:
bonds (distance) C4'-P energy: -33.124
bonds (distance) P-C4' energy: -38.226
flat angles C4'-P-C4' energy: -40.205
flat angles P-C4'-P energy: -27.973
tors. eta vs tors. theta energy: -16.262
Dist. restrs. and SS energy: 4.898 (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: 5
=====================================
Write number: 56
Temperature: 0.900000
Total energy: -721.828130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.828130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -723.017021 (E_RNA)
where:
Base-Base interactions energy: -491.078
where: short stacking energy: -216.961
Base-Backbone interact. energy: 2.320
local terms energy: -234.258622
where:
bonds (distance) C4'-P energy: -42.550
bonds (distance) P-C4' energy: -50.594
flat angles C4'-P-C4' energy: -52.661
flat angles P-C4'-P energy: -31.912
tors. eta vs tors. theta energy: -56.542
Dist. restrs. and SS energy: 1.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 56
Temperature: 0.964286
Total energy: -698.600124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.600124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.692577 (E_RNA)
where:
Base-Base interactions energy: -492.197
where: short stacking energy: -204.539
Base-Backbone interact. energy: 0.305
local terms energy: -216.801070
where:
bonds (distance) C4'-P energy: -44.019
bonds (distance) P-C4' energy: -43.169
flat angles C4'-P-C4' energy: -48.835
flat angles P-C4'-P energy: -36.754
tors. eta vs tors. theta energy: -44.024
Dist. restrs. and SS energy: 10.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 56
Temperature: 1.028571
Total energy: -646.113204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.113204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.097256 (E_RNA)
where:
Base-Base interactions energy: -434.645
where: short stacking energy: -198.876
Base-Backbone interact. energy: 0.089
local terms energy: -212.541116
where:
bonds (distance) C4'-P energy: -45.329
bonds (distance) P-C4' energy: -41.648
flat angles C4'-P-C4' energy: -44.767
flat angles P-C4'-P energy: -26.337
tors. eta vs tors. theta energy: -54.460
Dist. restrs. and SS energy: 0.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 56
Temperature: 1.092857
Total energy: -615.828478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.828478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.543612 (E_RNA)
where:
Base-Base interactions energy: -429.290
where: short stacking energy: -183.394
Base-Backbone interact. energy: -1.007
local terms energy: -189.246686
where:
bonds (distance) C4'-P energy: -38.352
bonds (distance) P-C4' energy: -37.743
flat angles C4'-P-C4' energy: -43.483
flat angles P-C4'-P energy: -30.277
tors. eta vs tors. theta energy: -39.392
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: 5, replica: 4
=====================================
Write number: 56
Temperature: 1.157143
Total energy: -602.610981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.610981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.900066 (E_RNA)
where:
Base-Base interactions energy: -408.932
where: short stacking energy: -183.709
Base-Backbone interact. energy: -0.995
local terms energy: -198.972860
where:
bonds (distance) C4'-P energy: -43.083
bonds (distance) P-C4' energy: -45.608
flat angles C4'-P-C4' energy: -42.036
flat angles P-C4'-P energy: -23.303
tors. eta vs tors. theta energy: -44.943
Dist. restrs. and SS energy: 6.289 (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: 8
=====================================
Write number: 56
Temperature: 1.221429
Total energy: -541.752793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.752793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.890584 (E_RNA)
where:
Base-Base interactions energy: -355.523
where: short stacking energy: -160.773
Base-Backbone interact. energy: -0.952
local terms energy: -188.416018
where:
bonds (distance) C4'-P energy: -35.882
bonds (distance) P-C4' energy: -50.482
flat angles C4'-P-C4' energy: -45.562
flat angles P-C4'-P energy: -25.804
tors. eta vs tors. theta energy: -30.686
Dist. restrs. and SS energy: 3.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 56
Temperature: 1.285714
Total energy: -523.708799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.708799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.197852 (E_RNA)
where:
Base-Base interactions energy: -363.339
where: short stacking energy: -150.303
Base-Backbone interact. energy: -0.764
local terms energy: -165.094377
where:
bonds (distance) C4'-P energy: -31.624
bonds (distance) P-C4' energy: -33.841
flat angles C4'-P-C4' energy: -44.872
flat angles P-C4'-P energy: -23.935
tors. eta vs tors. theta energy: -30.822
Dist. restrs. and SS energy: 5.489 (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: 7
=====================================
Write number: 56
Temperature: 1.350000
Total energy: -440.237618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.237618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.942849 (E_RNA)
where:
Base-Base interactions energy: -301.680
where: short stacking energy: -122.657
Base-Backbone interact. energy: 0.625
local terms energy: -147.888210
where:
bonds (distance) C4'-P energy: -34.841
bonds (distance) P-C4' energy: -35.658
flat angles C4'-P-C4' energy: -37.824
flat angles P-C4'-P energy: -17.403
tors. eta vs tors. theta energy: -22.162
Dist. restrs. and SS energy: 8.705 (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: 5
=====================================
Write number: 57
Temperature: 0.900000
Total energy: -725.193284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -725.193284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -726.988592 (E_RNA)
where:
Base-Base interactions energy: -494.245
where: short stacking energy: -223.840
Base-Backbone interact. energy: -1.047
local terms energy: -231.696217
where:
bonds (distance) C4'-P energy: -52.909
bonds (distance) P-C4' energy: -51.110
flat angles C4'-P-C4' energy: -47.684
flat angles P-C4'-P energy: -27.050
tors. eta vs tors. theta energy: -52.944
Dist. restrs. and SS energy: 1.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 57
Temperature: 0.964286
Total energy: -710.064129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.064129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.925087 (E_RNA)
where:
Base-Base interactions energy: -518.235
where: short stacking energy: -224.270
Base-Backbone interact. energy: 0.293
local terms energy: -201.983302
where:
bonds (distance) C4'-P energy: -41.448
bonds (distance) P-C4' energy: -36.446
flat angles C4'-P-C4' energy: -45.765
flat angles P-C4'-P energy: -33.779
tors. eta vs tors. theta energy: -44.545
Dist. restrs. and SS energy: 9.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 57
Temperature: 1.028571
Total energy: -652.075488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.075488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.723549 (E_RNA)
where:
Base-Base interactions energy: -448.631
where: short stacking energy: -193.004
Base-Backbone interact. energy: -0.835
local terms energy: -203.257951
where:
bonds (distance) C4'-P energy: -40.248
bonds (distance) P-C4' energy: -45.333
flat angles C4'-P-C4' energy: -43.589
flat angles P-C4'-P energy: -31.435
tors. eta vs tors. theta energy: -42.652
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: 4, replica: 4
=====================================
Write number: 57
Temperature: 1.092857
Total energy: -603.520212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.520212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.539846 (E_RNA)
where:
Base-Base interactions energy: -402.912
where: short stacking energy: -191.492
Base-Backbone interact. energy: 0.936
local terms energy: -208.564667
where:
bonds (distance) C4'-P energy: -34.936
bonds (distance) P-C4' energy: -48.170
flat angles C4'-P-C4' energy: -49.869
flat angles P-C4'-P energy: -32.980
tors. eta vs tors. theta energy: -42.610
Dist. restrs. and SS energy: 7.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 57
Temperature: 1.157143
Total energy: -584.911058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.911058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.716157 (E_RNA)
where:
Base-Base interactions energy: -403.114
where: short stacking energy: -176.288
Base-Backbone interact. energy: 0.116
local terms energy: -187.718869
where:
bonds (distance) C4'-P energy: -48.264
bonds (distance) P-C4' energy: -38.409
flat angles C4'-P-C4' energy: -42.452
flat angles P-C4'-P energy: -21.511
tors. eta vs tors. theta energy: -37.083
Dist. restrs. and SS energy: 5.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 57
Temperature: 1.221429
Total energy: -569.800603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.800603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.695010 (E_RNA)
where:
Base-Base interactions energy: -402.410
where: short stacking energy: -170.041
Base-Backbone interact. energy: -0.766
local terms energy: -174.519159
where:
bonds (distance) C4'-P energy: -29.276
bonds (distance) P-C4' energy: -39.453
flat angles C4'-P-C4' energy: -38.199
flat angles P-C4'-P energy: -30.819
tors. eta vs tors. theta energy: -36.772
Dist. restrs. and SS energy: 7.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 57
Temperature: 1.285714
Total energy: -528.571942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.571942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.701630 (E_RNA)
where:
Base-Base interactions energy: -378.850
where: short stacking energy: -168.579
Base-Backbone interact. energy: -0.239
local terms energy: -154.613055
where:
bonds (distance) C4'-P energy: -38.411
bonds (distance) P-C4' energy: -26.670
flat angles C4'-P-C4' energy: -34.639
flat angles P-C4'-P energy: -17.051
tors. eta vs tors. theta energy: -37.842
Dist. restrs. and SS energy: 5.130 (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: 57
Temperature: 1.350000
Total energy: -398.913703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.913703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.273650 (E_RNA)
where:
Base-Base interactions energy: -276.649
where: short stacking energy: -122.642
Base-Backbone interact. energy: 1.621
local terms energy: -136.245583
where:
bonds (distance) C4'-P energy: -31.590
bonds (distance) P-C4' energy: -40.202
flat angles C4'-P-C4' energy: -33.782
flat angles P-C4'-P energy: -8.001
tors. eta vs tors. theta energy: -22.671
Dist. restrs. and SS energy: 12.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 58
Temperature: 0.900000
Total energy: -741.535318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.535318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.017393 (E_RNA)
where:
Base-Base interactions energy: -533.640
where: short stacking energy: -215.471
Base-Backbone interact. energy: 2.406
local terms energy: -217.783887
where:
bonds (distance) C4'-P energy: -35.945
bonds (distance) P-C4' energy: -44.019
flat angles C4'-P-C4' energy: -49.563
flat angles P-C4'-P energy: -40.524
tors. eta vs tors. theta energy: -47.732
Dist. restrs. and SS energy: 7.482 (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: 5
=====================================
Write number: 58
Temperature: 0.964286
Total energy: -701.218654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.218654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.766333 (E_RNA)
where:
Base-Base interactions energy: -494.351
where: short stacking energy: -210.666
Base-Backbone interact. energy: -0.179
local terms energy: -207.236228
where:
bonds (distance) C4'-P energy: -36.197
bonds (distance) P-C4' energy: -52.450
flat angles C4'-P-C4' energy: -42.131
flat angles P-C4'-P energy: -26.077
tors. eta vs tors. theta energy: -50.381
Dist. restrs. and SS energy: 0.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 58
Temperature: 1.028571
Total energy: -641.820786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.820786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.800495 (E_RNA)
where:
Base-Base interactions energy: -445.839
where: short stacking energy: -188.972
Base-Backbone interact. energy: -0.736
local terms energy: -196.226180
where:
bonds (distance) C4'-P energy: -43.543
bonds (distance) P-C4' energy: -44.666
flat angles C4'-P-C4' energy: -40.313
flat angles P-C4'-P energy: -22.998
tors. eta vs tors. theta energy: -44.706
Dist. restrs. and SS energy: 0.980 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 58
Temperature: 1.092857
Total energy: -609.490098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.490098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.379897 (E_RNA)
where:
Base-Base interactions energy: -436.672
where: short stacking energy: -200.304
Base-Backbone interact. energy: 4.605
local terms energy: -187.313062
where:
bonds (distance) C4'-P energy: -37.958
bonds (distance) P-C4' energy: -39.391
flat angles C4'-P-C4' energy: -41.494
flat angles P-C4'-P energy: -23.328
tors. eta vs tors. theta energy: -45.142
Dist. restrs. and SS energy: 9.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 58
Temperature: 1.157143
Total energy: -564.505300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.505300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.945993 (E_RNA)
where:
Base-Base interactions energy: -380.022
where: short stacking energy: -171.160
Base-Backbone interact. energy: 0.456
local terms energy: -190.380118
where:
bonds (distance) C4'-P energy: -32.380
bonds (distance) P-C4' energy: -40.929
flat angles C4'-P-C4' energy: -43.116
flat angles P-C4'-P energy: -34.515
tors. eta vs tors. theta energy: -39.440
Dist. restrs. and SS energy: 5.441 (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: 8
=====================================
Write number: 58
Temperature: 1.221429
Total energy: -566.087342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.087342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.716881 (E_RNA)
where:
Base-Base interactions energy: -390.387
where: short stacking energy: -160.389
Base-Backbone interact. energy: -2.226
local terms energy: -176.103432
where:
bonds (distance) C4'-P energy: -22.887
bonds (distance) P-C4' energy: -40.542
flat angles C4'-P-C4' energy: -42.528
flat angles P-C4'-P energy: -29.427
tors. eta vs tors. theta energy: -40.720
Dist. restrs. and SS energy: 2.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 58
Temperature: 1.285714
Total energy: -504.592569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.592569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.060573 (E_RNA)
where:
Base-Base interactions energy: -354.045
where: short stacking energy: -132.563
Base-Backbone interact. energy: -0.652
local terms energy: -152.363648
where:
bonds (distance) C4'-P energy: -29.565
bonds (distance) P-C4' energy: -40.753
flat angles C4'-P-C4' energy: -35.874
flat angles P-C4'-P energy: -24.962
tors. eta vs tors. theta energy: -21.209
Dist. restrs. and SS energy: 2.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 58
Temperature: 1.350000
Total energy: -416.936979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.936979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.984561 (E_RNA)
where:
Base-Base interactions energy: -291.341
where: short stacking energy: -139.699
Base-Backbone interact. energy: 3.219
local terms energy: -150.862391
where:
bonds (distance) C4'-P energy: -40.285
bonds (distance) P-C4' energy: -26.638
flat angles C4'-P-C4' energy: -36.306
flat angles P-C4'-P energy: -25.309
tors. eta vs tors. theta energy: -22.324
Dist. restrs. and SS energy: 22.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 59
Temperature: 0.900000
Total energy: -723.937530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.937530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -734.381426 (E_RNA)
where:
Base-Base interactions energy: -515.784
where: short stacking energy: -214.387
Base-Backbone interact. energy: -1.275
local terms energy: -217.322808
where:
bonds (distance) C4'-P energy: -40.668
bonds (distance) P-C4' energy: -51.644
flat angles C4'-P-C4' energy: -50.572
flat angles P-C4'-P energy: -27.977
tors. eta vs tors. theta energy: -46.462
Dist. restrs. and SS energy: 10.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 59
Temperature: 0.964286
Total energy: -693.671813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.671813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.058731 (E_RNA)
where:
Base-Base interactions energy: -468.635
where: short stacking energy: -217.070
Base-Backbone interact. energy: 2.706
local terms energy: -229.129850
where:
bonds (distance) C4'-P energy: -39.436
bonds (distance) P-C4' energy: -52.881
flat angles C4'-P-C4' energy: -51.948
flat angles P-C4'-P energy: -28.335
tors. eta vs tors. theta energy: -56.530
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: 3, replica: 1
=====================================
Write number: 59
Temperature: 1.028571
Total energy: -670.519571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.519571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.889352 (E_RNA)
where:
Base-Base interactions energy: -455.955
where: short stacking energy: -203.034
Base-Backbone interact. energy: -0.536
local terms energy: -215.398224
where:
bonds (distance) C4'-P energy: -45.095
bonds (distance) P-C4' energy: -48.043
flat angles C4'-P-C4' energy: -46.608
flat angles P-C4'-P energy: -28.569
tors. eta vs tors. theta energy: -47.084
Dist. restrs. and SS energy: 1.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 59
Temperature: 1.092857
Total energy: -618.261946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.261946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.846550 (E_RNA)
where:
Base-Base interactions energy: -437.097
where: short stacking energy: -202.586
Base-Backbone interact. energy: 3.583
local terms energy: -197.332031
where:
bonds (distance) C4'-P energy: -36.753
bonds (distance) P-C4' energy: -40.760
flat angles C4'-P-C4' energy: -45.650
flat angles P-C4'-P energy: -26.756
tors. eta vs tors. theta energy: -47.413
Dist. restrs. and SS energy: 12.585 (S_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: 59
Temperature: 1.157143
Total energy: -554.818576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.818576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.704054 (E_RNA)
where:
Base-Base interactions energy: -370.758
where: short stacking energy: -177.863
Base-Backbone interact. energy: -2.238
local terms energy: -193.707911
where:
bonds (distance) C4'-P energy: -38.323
bonds (distance) P-C4' energy: -48.691
flat angles C4'-P-C4' energy: -45.346
flat angles P-C4'-P energy: -23.600
tors. eta vs tors. theta energy: -37.747
Dist. restrs. and SS energy: 11.885 (S_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: 59
Temperature: 1.221429
Total energy: -571.797063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.797063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.839010 (E_RNA)
where:
Base-Base interactions energy: -395.293
where: short stacking energy: -169.828
Base-Backbone interact. energy: -1.298
local terms energy: -179.248200
where:
bonds (distance) C4'-P energy: -42.103
bonds (distance) P-C4' energy: -32.915
flat angles C4'-P-C4' energy: -41.813
flat angles P-C4'-P energy: -27.098
tors. eta vs tors. theta energy: -35.319
Dist. restrs. and SS energy: 4.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 59
Temperature: 1.285714
Total energy: -502.711386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.711386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.458395 (E_RNA)
where:
Base-Base interactions energy: -351.679
where: short stacking energy: -145.172
Base-Backbone interact. energy: -0.916
local terms energy: -151.863102
where:
bonds (distance) C4'-P energy: -29.076
bonds (distance) P-C4' energy: -40.247
flat angles C4'-P-C4' energy: -32.212
flat angles P-C4'-P energy: -19.751
tors. eta vs tors. theta energy: -30.577
Dist. restrs. and SS energy: 1.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 59
Temperature: 1.350000
Total energy: -430.485443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.485443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.338958 (E_RNA)
where:
Base-Base interactions energy: -292.760
where: short stacking energy: -140.130
Base-Backbone interact. energy: -1.356
local terms energy: -153.222693
where:
bonds (distance) C4'-P energy: -34.583
bonds (distance) P-C4' energy: -29.102
flat angles C4'-P-C4' energy: -39.942
flat angles P-C4'-P energy: -29.366
tors. eta vs tors. theta energy: -20.230
Dist. restrs. and SS energy: 16.854 (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: 60
Temperature: 0.900000
Total energy: -737.980412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.980412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -746.782935 (E_RNA)
where:
Base-Base interactions energy: -519.561
where: short stacking energy: -219.210
Base-Backbone interact. energy: -1.600
local terms energy: -225.622695
where:
bonds (distance) C4'-P energy: -51.155
bonds (distance) P-C4' energy: -50.762
flat angles C4'-P-C4' energy: -52.271
flat angles P-C4'-P energy: -25.323
tors. eta vs tors. theta energy: -46.112
Dist. restrs. and SS energy: 8.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 60
Temperature: 0.964286
Total energy: -704.453361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.453361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.150976 (E_RNA)
where:
Base-Base interactions energy: -496.264
where: short stacking energy: -220.609
Base-Backbone interact. energy: 3.934
local terms energy: -212.821411
where:
bonds (distance) C4'-P energy: -48.835
bonds (distance) P-C4' energy: -40.875
flat angles C4'-P-C4' energy: -43.046
flat angles P-C4'-P energy: -20.736
tors. eta vs tors. theta energy: -59.330
Dist. restrs. and SS energy: 0.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 60
Temperature: 1.028571
Total energy: -677.984127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.984127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.571231 (E_RNA)
where:
Base-Base interactions energy: -469.511
where: short stacking energy: -204.081
Base-Backbone interact. energy: -0.758
local terms energy: -209.302850
where:
bonds (distance) C4'-P energy: -34.210
bonds (distance) P-C4' energy: -42.144
flat angles C4'-P-C4' energy: -49.246
flat angles P-C4'-P energy: -32.369
tors. eta vs tors. theta energy: -51.333
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: 4, replica: 4
=====================================
Write number: 60
Temperature: 1.092857
Total energy: -593.404386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.404386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.738322 (E_RNA)
where:
Base-Base interactions energy: -435.652
where: short stacking energy: -194.027
Base-Backbone interact. energy: -2.569
local terms energy: -165.517406
where:
bonds (distance) C4'-P energy: -37.079
bonds (distance) P-C4' energy: -36.959
flat angles C4'-P-C4' energy: -26.056
flat angles P-C4'-P energy: -14.016
tors. eta vs tors. theta energy: -51.407
Dist. restrs. and SS energy: 10.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 60
Temperature: 1.157143
Total energy: -582.090915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.090915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.790048 (E_RNA)
where:
Base-Base interactions energy: -382.335
where: short stacking energy: -160.395
Base-Backbone interact. energy: -2.588
local terms energy: -204.867634
where:
bonds (distance) C4'-P energy: -41.242
bonds (distance) P-C4' energy: -48.370
flat angles C4'-P-C4' energy: -51.865
flat angles P-C4'-P energy: -28.365
tors. eta vs tors. theta energy: -35.026
Dist. restrs. and SS energy: 7.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 60
Temperature: 1.221429
Total energy: -526.796402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.796402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.474918 (E_RNA)
where:
Base-Base interactions energy: -353.512
where: short stacking energy: -147.228
Base-Backbone interact. energy: -0.770
local terms energy: -175.193060
where:
bonds (distance) C4'-P energy: -47.820
bonds (distance) P-C4' energy: -41.710
flat angles C4'-P-C4' energy: -40.295
flat angles P-C4'-P energy: -24.828
tors. eta vs tors. theta energy: -20.540
Dist. restrs. and SS energy: 2.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 60
Temperature: 1.285714
Total energy: -441.329744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.329744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.520076 (E_RNA)
where:
Base-Base interactions energy: -313.401
where: short stacking energy: -136.370
Base-Backbone interact. energy: -0.646
local terms energy: -139.472774
where:
bonds (distance) C4'-P energy: -34.041
bonds (distance) P-C4' energy: -33.404
flat angles C4'-P-C4' energy: -26.638
flat angles P-C4'-P energy: -19.639
tors. eta vs tors. theta energy: -25.751
Dist. restrs. and SS energy: 12.190 (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: 60
Temperature: 1.350000
Total energy: -512.689383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.689383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.639192 (E_RNA)
where:
Base-Base interactions energy: -356.631
where: short stacking energy: -146.657
Base-Backbone interact. energy: -2.465
local terms energy: -159.542900
where:
bonds (distance) C4'-P energy: -36.466
bonds (distance) P-C4' energy: -28.904
flat angles C4'-P-C4' energy: -44.757
flat angles P-C4'-P energy: -18.377
tors. eta vs tors. theta energy: -31.038
Dist. restrs. and SS energy: 5.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 61
Temperature: 0.900000
Total energy: -733.772815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -733.772815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -742.192570 (E_RNA)
where:
Base-Base interactions energy: -525.525
where: short stacking energy: -213.080
Base-Backbone interact. energy: -1.500
local terms energy: -215.167264
where:
bonds (distance) C4'-P energy: -46.398
bonds (distance) P-C4' energy: -42.301
flat angles C4'-P-C4' energy: -52.469
flat angles P-C4'-P energy: -30.029
tors. eta vs tors. theta energy: -43.970
Dist. restrs. and SS energy: 8.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 61
Temperature: 0.964286
Total energy: -699.300218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.300218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.260746 (E_RNA)
where:
Base-Base interactions energy: -470.204
where: short stacking energy: -206.999
Base-Backbone interact. energy: 4.236
local terms energy: -234.292777
where:
bonds (distance) C4'-P energy: -54.551
bonds (distance) P-C4' energy: -51.446
flat angles C4'-P-C4' energy: -54.346
flat angles P-C4'-P energy: -29.319
tors. eta vs tors. theta energy: -44.631
Dist. restrs. and SS energy: 0.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 61
Temperature: 1.028571
Total energy: -698.323692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.323692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.642164 (E_RNA)
where:
Base-Base interactions energy: -469.463
where: short stacking energy: -207.171
Base-Backbone interact. energy: -1.709
local terms energy: -228.470148
where:
bonds (distance) C4'-P energy: -45.200
bonds (distance) P-C4' energy: -50.462
flat angles C4'-P-C4' energy: -40.634
flat angles P-C4'-P energy: -36.473
tors. eta vs tors. theta energy: -55.701
Dist. restrs. and SS energy: 1.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 61
Temperature: 1.092857
Total energy: -591.071856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.071856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.465936 (E_RNA)
where:
Base-Base interactions energy: -402.077
where: short stacking energy: -183.993
Base-Backbone interact. energy: 1.080
local terms energy: -194.468670
where:
bonds (distance) C4'-P energy: -41.265
bonds (distance) P-C4' energy: -41.472
flat angles C4'-P-C4' energy: -43.818
flat angles P-C4'-P energy: -31.441
tors. eta vs tors. theta energy: -36.472
Dist. restrs. and SS energy: 4.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 61
Temperature: 1.157143
Total energy: -615.417004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.417004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.072398 (E_RNA)
where:
Base-Base interactions energy: -434.644
where: short stacking energy: -212.996
Base-Backbone interact. energy: -0.480
local terms energy: -186.948485
where:
bonds (distance) C4'-P energy: -32.402
bonds (distance) P-C4' energy: -38.531
flat angles C4'-P-C4' energy: -38.264
flat angles P-C4'-P energy: -27.259
tors. eta vs tors. theta energy: -50.493
Dist. restrs. and SS energy: 6.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 61
Temperature: 1.221429
Total energy: -516.410552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.410552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.913570 (E_RNA)
where:
Base-Base interactions energy: -343.714
where: short stacking energy: -153.328
Base-Backbone interact. energy: -0.265
local terms energy: -177.934057
where:
bonds (distance) C4'-P energy: -42.172
bonds (distance) P-C4' energy: -38.491
flat angles C4'-P-C4' energy: -39.203
flat angles P-C4'-P energy: -31.607
tors. eta vs tors. theta energy: -26.461
Dist. restrs. and SS energy: 5.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 61
Temperature: 1.285714
Total energy: -432.536076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.536076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.693284 (E_RNA)
where:
Base-Base interactions energy: -289.737
where: short stacking energy: -131.733
Base-Backbone interact. energy: -0.796
local terms energy: -152.160471
where:
bonds (distance) C4'-P energy: -37.269
bonds (distance) P-C4' energy: -22.064
flat angles C4'-P-C4' energy: -42.033
flat angles P-C4'-P energy: -17.094
tors. eta vs tors. theta energy: -33.701
Dist. restrs. and SS energy: 10.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 61
Temperature: 1.350000
Total energy: -494.733075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.733075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.130475 (E_RNA)
where:
Base-Base interactions energy: -349.657
where: short stacking energy: -142.110
Base-Backbone interact. energy: -1.624
local terms energy: -145.850146
where:
bonds (distance) C4'-P energy: -33.776
bonds (distance) P-C4' energy: -30.419
flat angles C4'-P-C4' energy: -38.531
flat angles P-C4'-P energy: -16.826
tors. eta vs tors. theta energy: -26.299
Dist. restrs. and SS energy: 2.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 62
Temperature: 0.900000
Total energy: -730.762281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -730.762281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -739.369947 (E_RNA)
where:
Base-Base interactions energy: -513.156
where: short stacking energy: -214.360
Base-Backbone interact. energy: -2.767
local terms energy: -223.446676
where:
bonds (distance) C4'-P energy: -47.971
bonds (distance) P-C4' energy: -44.860
flat angles C4'-P-C4' energy: -55.357
flat angles P-C4'-P energy: -29.336
tors. eta vs tors. theta energy: -45.923
Dist. restrs. and SS energy: 8.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 62
Temperature: 0.964286
Total energy: -721.991606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.991606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.882895 (E_RNA)
where:
Base-Base interactions energy: -494.629
where: short stacking energy: -219.777
Base-Backbone interact. energy: -1.078
local terms energy: -227.175160
where:
bonds (distance) C4'-P energy: -45.083
bonds (distance) P-C4' energy: -45.034
flat angles C4'-P-C4' energy: -48.115
flat angles P-C4'-P energy: -33.246
tors. eta vs tors. theta energy: -55.697
Dist. restrs. and SS energy: 0.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 62
Temperature: 1.028571
Total energy: -690.138392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.138392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.361185 (E_RNA)
where:
Base-Base interactions energy: -492.623
where: short stacking energy: -230.369
Base-Backbone interact. energy: 4.347
local terms energy: -204.085576
where:
bonds (distance) C4'-P energy: -33.096
bonds (distance) P-C4' energy: -43.133
flat angles C4'-P-C4' energy: -47.394
flat angles P-C4'-P energy: -25.383
tors. eta vs tors. theta energy: -55.081
Dist. restrs. and SS energy: 2.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 62
Temperature: 1.092857
Total energy: -607.608085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.608085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.937020 (E_RNA)
where:
Base-Base interactions energy: -430.681
where: short stacking energy: -183.729
Base-Backbone interact. energy: -3.167
local terms energy: -179.088826
where:
bonds (distance) C4'-P energy: -42.913
bonds (distance) P-C4' energy: -38.241
flat angles C4'-P-C4' energy: -37.818
flat angles P-C4'-P energy: -21.529
tors. eta vs tors. theta energy: -38.588
Dist. restrs. and SS energy: 5.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 62
Temperature: 1.157143
Total energy: -563.859641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.859641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.574054 (E_RNA)
where:
Base-Base interactions energy: -393.315
where: short stacking energy: -163.039
Base-Backbone interact. energy: -1.004
local terms energy: -180.255415
where:
bonds (distance) C4'-P energy: -35.904
bonds (distance) P-C4' energy: -42.791
flat angles C4'-P-C4' energy: -48.083
flat angles P-C4'-P energy: -22.888
tors. eta vs tors. theta energy: -30.590
Dist. restrs. and SS energy: 10.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 62
Temperature: 1.221429
Total energy: -549.253362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.253362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.951467 (E_RNA)
where:
Base-Base interactions energy: -390.435
where: short stacking energy: -184.753
Base-Backbone interact. energy: -0.433
local terms energy: -170.083589
where:
bonds (distance) C4'-P energy: -24.328
bonds (distance) P-C4' energy: -27.674
flat angles C4'-P-C4' energy: -47.738
flat angles P-C4'-P energy: -21.551
tors. eta vs tors. theta energy: -48.793
Dist. restrs. and SS energy: 11.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 62
Temperature: 1.285714
Total energy: -513.709781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.709781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.394677 (E_RNA)
where:
Base-Base interactions energy: -343.428
where: short stacking energy: -136.057
Base-Backbone interact. energy: -2.241
local terms energy: -170.725923
where:
bonds (distance) C4'-P energy: -43.986
bonds (distance) P-C4' energy: -31.808
flat angles C4'-P-C4' energy: -41.909
flat angles P-C4'-P energy: -22.165
tors. eta vs tors. theta energy: -30.859
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: 8, replica: 7
=====================================
Write number: 62
Temperature: 1.350000
Total energy: -397.925764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.925764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.487462 (E_RNA)
where:
Base-Base interactions energy: -267.130
where: short stacking energy: -118.773
Base-Backbone interact. energy: -0.135
local terms energy: -150.222378
where:
bonds (distance) C4'-P energy: -38.427
bonds (distance) P-C4' energy: -31.302
flat angles C4'-P-C4' energy: -41.753
flat angles P-C4'-P energy: -13.124
tors. eta vs tors. theta energy: -25.615
Dist. restrs. and SS energy: 19.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 63
Temperature: 0.900000
Total energy: -718.491558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -718.491558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.665942 (E_RNA)
where:
Base-Base interactions energy: -497.637
where: short stacking energy: -200.063
Base-Backbone interact. energy: -3.710
local terms energy: -227.318724
where:
bonds (distance) C4'-P energy: -50.593
bonds (distance) P-C4' energy: -45.937
flat angles C4'-P-C4' energy: -52.643
flat angles P-C4'-P energy: -36.474
tors. eta vs tors. theta energy: -41.671
Dist. restrs. and SS energy: 10.174 (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: 1
=====================================
Write number: 63
Temperature: 0.964286
Total energy: -727.048659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.048659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.361898 (E_RNA)
where:
Base-Base interactions energy: -496.730
where: short stacking energy: -225.031
Base-Backbone interact. energy: -0.371
local terms energy: -230.260880
where:
bonds (distance) C4'-P energy: -40.538
bonds (distance) P-C4' energy: -45.783
flat angles C4'-P-C4' energy: -44.740
flat angles P-C4'-P energy: -40.068
tors. eta vs tors. theta energy: -59.131
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: 5
=====================================
Write number: 63
Temperature: 1.028571
Total energy: -690.864510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.864510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.809809 (E_RNA)
where:
Base-Base interactions energy: -482.702
where: short stacking energy: -216.497
Base-Backbone interact. energy: 0.246
local terms energy: -210.354187
where:
bonds (distance) C4'-P energy: -44.289
bonds (distance) P-C4' energy: -44.761
flat angles C4'-P-C4' energy: -39.649
flat angles P-C4'-P energy: -27.536
tors. eta vs tors. theta energy: -54.119
Dist. restrs. and SS energy: 1.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 63
Temperature: 1.092857
Total energy: -563.911272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.911272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.268851 (E_RNA)
where:
Base-Base interactions energy: -387.022
where: short stacking energy: -181.120
Base-Backbone interact. energy: -1.048
local terms energy: -184.198921
where:
bonds (distance) C4'-P energy: -44.197
bonds (distance) P-C4' energy: -45.728
flat angles C4'-P-C4' energy: -43.583
flat angles P-C4'-P energy: -24.012
tors. eta vs tors. theta energy: -26.680
Dist. restrs. and SS energy: 8.358 (S_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: 63
Temperature: 1.157143
Total energy: -593.542544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.542544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.559816 (E_RNA)
where:
Base-Base interactions energy: -402.953
where: short stacking energy: -160.555
Base-Backbone interact. energy: -0.636
local terms energy: -193.971379
where:
bonds (distance) C4'-P energy: -44.928
bonds (distance) P-C4' energy: -37.198
flat angles C4'-P-C4' energy: -49.891
flat angles P-C4'-P energy: -26.254
tors. eta vs tors. theta energy: -35.702
Dist. restrs. and SS energy: 4.017 (S_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: 63
Temperature: 1.221429
Total energy: -514.780501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.780501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.782597 (E_RNA)
where:
Base-Base interactions energy: -339.380
where: short stacking energy: -154.136
Base-Backbone interact. energy: -0.962
local terms energy: -188.440746
where:
bonds (distance) C4'-P energy: -33.893
bonds (distance) P-C4' energy: -44.879
flat angles C4'-P-C4' energy: -48.945
flat angles P-C4'-P energy: -29.496
tors. eta vs tors. theta energy: -31.228
Dist. restrs. and SS energy: 14.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 63
Temperature: 1.285714
Total energy: -529.564295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.564295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.494553 (E_RNA)
where:
Base-Base interactions energy: -367.115
where: short stacking energy: -152.605
Base-Backbone interact. energy: -0.756
local terms energy: -162.623587
where:
bonds (distance) C4'-P energy: -32.704
bonds (distance) P-C4' energy: -41.475
flat angles C4'-P-C4' energy: -31.867
flat angles P-C4'-P energy: -28.870
tors. eta vs tors. theta energy: -27.706
Dist. restrs. and SS energy: 0.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 63
Temperature: 1.350000
Total energy: -359.596751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.596751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.815659 (E_RNA)
where:
Base-Base interactions energy: -228.390
where: short stacking energy: -114.314
Base-Backbone interact. energy: -0.534
local terms energy: -148.891280
where:
bonds (distance) C4'-P energy: -34.463
bonds (distance) P-C4' energy: -45.612
flat angles C4'-P-C4' energy: -30.896
flat angles P-C4'-P energy: -19.956
tors. eta vs tors. theta energy: -17.965
Dist. restrs. and SS energy: 18.219 (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: 64
Temperature: 0.900000
Total energy: -759.254633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.254633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.277676 (E_RNA)
where:
Base-Base interactions energy: -525.295
where: short stacking energy: -239.441
Base-Backbone interact. energy: 0.379
local terms energy: -235.361865
where:
bonds (distance) C4'-P energy: -47.275
bonds (distance) P-C4' energy: -45.232
flat angles C4'-P-C4' energy: -49.242
flat angles P-C4'-P energy: -31.972
tors. eta vs tors. theta energy: -61.641
Dist. restrs. and SS energy: 1.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 64
Temperature: 0.964286
Total energy: -706.355192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.355192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.452819 (E_RNA)
where:
Base-Base interactions energy: -505.763
where: short stacking energy: -200.780
Base-Backbone interact. energy: -1.127
local terms energy: -206.562907
where:
bonds (distance) C4'-P energy: -45.973
bonds (distance) P-C4' energy: -39.763
flat angles C4'-P-C4' energy: -49.345
flat angles P-C4'-P energy: -30.283
tors. eta vs tors. theta energy: -41.199
Dist. restrs. and SS energy: 7.098 (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: 5
=====================================
Write number: 64
Temperature: 1.028571
Total energy: -710.114266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.114266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.483431 (E_RNA)
where:
Base-Base interactions energy: -479.177
where: short stacking energy: -219.906
Base-Backbone interact. energy: -0.255
local terms energy: -232.051500
where:
bonds (distance) C4'-P energy: -40.196
bonds (distance) P-C4' energy: -51.945
flat angles C4'-P-C4' energy: -47.942
flat angles P-C4'-P energy: -31.978
tors. eta vs tors. theta energy: -59.990
Dist. restrs. and SS energy: 1.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 64
Temperature: 1.092857
Total energy: -560.387549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.387549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.648724 (E_RNA)
where:
Base-Base interactions energy: -398.311
where: short stacking energy: -171.456
Base-Backbone interact. energy: -0.211
local terms energy: -165.127279
where:
bonds (distance) C4'-P energy: -41.825
bonds (distance) P-C4' energy: -42.809
flat angles C4'-P-C4' energy: -30.795
flat angles P-C4'-P energy: -24.378
tors. eta vs tors. theta energy: -25.320
Dist. restrs. and SS energy: 3.261 (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: 8
=====================================
Write number: 64
Temperature: 1.157143
Total energy: -597.416865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.416865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.429963 (E_RNA)
where:
Base-Base interactions energy: -403.047
where: short stacking energy: -185.738
Base-Backbone interact. energy: -0.167
local terms energy: -200.216099
where:
bonds (distance) C4'-P energy: -30.132
bonds (distance) P-C4' energy: -39.779
flat angles C4'-P-C4' energy: -50.739
flat angles P-C4'-P energy: -28.918
tors. eta vs tors. theta energy: -50.648
Dist. restrs. and SS energy: 6.013 (S_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: 64
Temperature: 1.221429
Total energy: -516.359092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.359092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.330592 (E_RNA)
where:
Base-Base interactions energy: -352.720
where: short stacking energy: -184.040
Base-Backbone interact. energy: 1.387
local terms energy: -182.998050
where:
bonds (distance) C4'-P energy: -36.053
bonds (distance) P-C4' energy: -31.579
flat angles C4'-P-C4' energy: -39.272
flat angles P-C4'-P energy: -29.273
tors. eta vs tors. theta energy: -46.822
Dist. restrs. and SS energy: 17.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 64
Temperature: 1.285714
Total energy: -539.564054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.564054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.037141 (E_RNA)
where:
Base-Base interactions energy: -385.172
where: short stacking energy: -160.008
Base-Backbone interact. energy: 0.331
local terms energy: -155.196003
where:
bonds (distance) C4'-P energy: -23.542
bonds (distance) P-C4' energy: -41.070
flat angles C4'-P-C4' energy: -46.762
flat angles P-C4'-P energy: -21.019
tors. eta vs tors. theta energy: -22.804
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: 64
Temperature: 1.350000
Total energy: -375.395186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.395186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.391352 (E_RNA)
where:
Base-Base interactions energy: -242.472
where: short stacking energy: -120.251
Base-Backbone interact. energy: -0.234
local terms energy: -145.120678
where:
bonds (distance) C4'-P energy: -36.925
bonds (distance) P-C4' energy: -31.072
flat angles C4'-P-C4' energy: -35.803
flat angles P-C4'-P energy: -16.952
tors. eta vs tors. theta energy: -24.368
Dist. restrs. and SS energy: 11.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 65
Temperature: 0.900000
Total energy: -772.845335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.845335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.758995 (E_RNA)
where:
Base-Base interactions energy: -526.061
where: short stacking energy: -240.001
Base-Backbone interact. energy: 1.052
local terms energy: -248.749947
where:
bonds (distance) C4'-P energy: -51.188
bonds (distance) P-C4' energy: -46.549
flat angles C4'-P-C4' energy: -54.809
flat angles P-C4'-P energy: -30.396
tors. eta vs tors. theta energy: -65.809
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: 2, replica: 5
=====================================
Write number: 65
Temperature: 0.964286
Total energy: -719.102743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.102743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.888478 (E_RNA)
where:
Base-Base interactions energy: -504.757
where: short stacking energy: -229.944
Base-Backbone interact. energy: 2.681
local terms energy: -217.813155
where:
bonds (distance) C4'-P energy: -39.237
bonds (distance) P-C4' energy: -44.490
flat angles C4'-P-C4' energy: -45.449
flat angles P-C4'-P energy: -33.213
tors. eta vs tors. theta energy: -55.423
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: 3, replica: 3
=====================================
Write number: 65
Temperature: 1.028571
Total energy: -692.472358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.472358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.561722 (E_RNA)
where:
Base-Base interactions energy: -491.832
where: short stacking energy: -203.499
Base-Backbone interact. energy: 0.601
local terms energy: -210.331191
where:
bonds (distance) C4'-P energy: -48.789
bonds (distance) P-C4' energy: -44.190
flat angles C4'-P-C4' energy: -44.393
flat angles P-C4'-P energy: -32.868
tors. eta vs tors. theta energy: -40.091
Dist. restrs. and SS energy: 9.089 (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: 8
=====================================
Write number: 65
Temperature: 1.092857
Total energy: -616.360450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.360450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.566947 (E_RNA)
where:
Base-Base interactions energy: -424.986
where: short stacking energy: -184.484
Base-Backbone interact. energy: -0.764
local terms energy: -195.816202
where:
bonds (distance) C4'-P energy: -40.199
bonds (distance) P-C4' energy: -39.264
flat angles C4'-P-C4' energy: -39.076
flat angles P-C4'-P energy: -33.701
tors. eta vs tors. theta energy: -43.576
Dist. restrs. and SS energy: 5.206 (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: 6
=====================================
Write number: 65
Temperature: 1.157143
Total energy: -528.613598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.613598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.301744 (E_RNA)
where:
Base-Base interactions energy: -366.723
where: short stacking energy: -159.388
Base-Backbone interact. energy: -0.640
local terms energy: -168.938148
where:
bonds (distance) C4'-P energy: -47.489
bonds (distance) P-C4' energy: -33.047
flat angles C4'-P-C4' energy: -39.884
flat angles P-C4'-P energy: -22.124
tors. eta vs tors. theta energy: -26.394
Dist. restrs. and SS energy: 7.688 (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: 2
=====================================
Write number: 65
Temperature: 1.221429
Total energy: -554.169776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.169776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.142806 (E_RNA)
where:
Base-Base interactions energy: -388.695
where: short stacking energy: -163.962
Base-Backbone interact. energy: 0.072
local terms energy: -166.519318
where:
bonds (distance) C4'-P energy: -33.093
bonds (distance) P-C4' energy: -30.447
flat angles C4'-P-C4' energy: -39.563
flat angles P-C4'-P energy: -30.579
tors. eta vs tors. theta energy: -32.838
Dist. restrs. and SS energy: 0.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 65
Temperature: 1.285714
Total energy: -514.262317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.262317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.832172 (E_RNA)
where:
Base-Base interactions energy: -348.247
where: short stacking energy: -150.798
Base-Backbone interact. energy: 0.072
local terms energy: -181.657097
where:
bonds (distance) C4'-P energy: -40.244
bonds (distance) P-C4' energy: -38.753
flat angles C4'-P-C4' energy: -35.632
flat angles P-C4'-P energy: -20.754
tors. eta vs tors. theta energy: -46.274
Dist. restrs. and SS energy: 15.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 65
Temperature: 1.350000
Total energy: -394.426894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.426894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.726952 (E_RNA)
where:
Base-Base interactions energy: -254.856
where: short stacking energy: -112.167
Base-Backbone interact. energy: 1.017
local terms energy: -154.001019
where:
bonds (distance) C4'-P energy: -33.885
bonds (distance) P-C4' energy: -36.130
flat angles C4'-P-C4' energy: -28.990
flat angles P-C4'-P energy: -31.035
tors. eta vs tors. theta energy: -23.961
Dist. restrs. and SS energy: 12.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.114 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 66
Temperature: 0.900000
Total energy: -768.750927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.750927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.181714 (E_RNA)
where:
Base-Base interactions energy: -529.792
where: short stacking energy: -234.062
Base-Backbone interact. energy: -0.461
local terms energy: -238.929079
where:
bonds (distance) C4'-P energy: -50.008
bonds (distance) P-C4' energy: -50.012
flat angles C4'-P-C4' energy: -50.497
flat angles P-C4'-P energy: -26.359
tors. eta vs tors. theta energy: -62.053
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: 2, replica: 5
=====================================
Write number: 66
Temperature: 0.964286
Total energy: -681.858449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.858449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.701951 (E_RNA)
where:
Base-Base interactions energy: -479.654
where: short stacking energy: -227.787
Base-Backbone interact. energy: 2.109
local terms energy: -206.157188
where:
bonds (distance) C4'-P energy: -40.696
bonds (distance) P-C4' energy: -42.286
flat angles C4'-P-C4' energy: -42.111
flat angles P-C4'-P energy: -23.623
tors. eta vs tors. theta energy: -57.441
Dist. restrs. and SS energy: 1.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 66
Temperature: 1.028571
Total energy: -656.243243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.243243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.052789 (E_RNA)
where:
Base-Base interactions energy: -455.246
where: short stacking energy: -202.570
Base-Backbone interact. energy: 1.029
local terms energy: -208.836473
where:
bonds (distance) C4'-P energy: -33.158
bonds (distance) P-C4' energy: -51.690
flat angles C4'-P-C4' energy: -45.667
flat angles P-C4'-P energy: -32.553
tors. eta vs tors. theta energy: -45.768
Dist. restrs. and SS energy: 6.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 66
Temperature: 1.092857
Total energy: -671.372652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.372652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.242497 (E_RNA)
where:
Base-Base interactions energy: -483.754
where: short stacking energy: -209.827
Base-Backbone interact. energy: -0.791
local terms energy: -194.697930
where:
bonds (distance) C4'-P energy: -39.757
bonds (distance) P-C4' energy: -44.653
flat angles C4'-P-C4' energy: -41.645
flat angles P-C4'-P energy: -26.818
tors. eta vs tors. theta energy: -41.826
Dist. restrs. and SS energy: 7.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 66
Temperature: 1.157143
Total energy: -572.892862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.892862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.639034 (E_RNA)
where:
Base-Base interactions energy: -414.383
where: short stacking energy: -181.451
Base-Backbone interact. energy: 0.241
local terms energy: -164.497139
where:
bonds (distance) C4'-P energy: -30.470
bonds (distance) P-C4' energy: -29.267
flat angles C4'-P-C4' energy: -35.919
flat angles P-C4'-P energy: -33.281
tors. eta vs tors. theta energy: -35.561
Dist. restrs. and SS energy: 5.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 66
Temperature: 1.221429
Total energy: -505.198359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.198359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.839161 (E_RNA)
where:
Base-Base interactions energy: -350.620
where: short stacking energy: -142.674
Base-Backbone interact. energy: 4.334
local terms energy: -162.553158
where:
bonds (distance) C4'-P energy: -40.071
bonds (distance) P-C4' energy: -39.554
flat angles C4'-P-C4' energy: -38.435
flat angles P-C4'-P energy: -27.345
tors. eta vs tors. theta energy: -17.149
Dist. restrs. and SS energy: 3.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 66
Temperature: 1.285714
Total energy: -511.210094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.210094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.497643 (E_RNA)
where:
Base-Base interactions energy: -332.355
where: short stacking energy: -161.618
Base-Backbone interact. energy: -0.374
local terms energy: -193.769053
where:
bonds (distance) C4'-P energy: -35.419
bonds (distance) P-C4' energy: -41.487
flat angles C4'-P-C4' energy: -51.563
flat angles P-C4'-P energy: -33.221
tors. eta vs tors. theta energy: -32.079
Dist. restrs. and SS energy: 15.288 (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: 7
=====================================
Write number: 66
Temperature: 1.350000
Total energy: -366.230541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.230541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.454813 (E_RNA)
where:
Base-Base interactions energy: -226.931
where: short stacking energy: -107.784
Base-Backbone interact. energy: -0.667
local terms energy: -159.540862
where:
bonds (distance) C4'-P energy: -38.607
bonds (distance) P-C4' energy: -37.727
flat angles C4'-P-C4' energy: -33.688
flat angles P-C4'-P energy: -25.085
tors. eta vs tors. theta energy: -24.433
Dist. restrs. and SS energy: 19.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.685 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 67
Temperature: 0.900000
Total energy: -773.211522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.211522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.538470 (E_RNA)
where:
Base-Base interactions energy: -518.993
where: short stacking energy: -244.110
Base-Backbone interact. energy: -0.838
local terms energy: -253.706956
where:
bonds (distance) C4'-P energy: -45.697
bonds (distance) P-C4' energy: -50.463
flat angles C4'-P-C4' energy: -56.738
flat angles P-C4'-P energy: -33.477
tors. eta vs tors. theta energy: -67.331
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 67
Temperature: 0.964286
Total energy: -722.488256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.488256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -726.907083 (E_RNA)
where:
Base-Base interactions energy: -506.693
where: short stacking energy: -217.966
Base-Backbone interact. energy: -1.718
local terms energy: -218.496173
where:
bonds (distance) C4'-P energy: -39.451
bonds (distance) P-C4' energy: -41.039
flat angles C4'-P-C4' energy: -48.146
flat angles P-C4'-P energy: -32.109
tors. eta vs tors. theta energy: -57.751
Dist. restrs. and SS energy: 4.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 67
Temperature: 1.028571
Total energy: -662.282492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.282492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.481150 (E_RNA)
where:
Base-Base interactions energy: -451.015
where: short stacking energy: -196.151
Base-Backbone interact. energy: 4.122
local terms energy: -216.587944
where:
bonds (distance) C4'-P energy: -44.760
bonds (distance) P-C4' energy: -46.908
flat angles C4'-P-C4' energy: -44.024
flat angles P-C4'-P energy: -36.991
tors. eta vs tors. theta energy: -43.906
Dist. restrs. and SS energy: 1.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 67
Temperature: 1.092857
Total energy: -655.956989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.956989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.365479 (E_RNA)
where:
Base-Base interactions energy: -459.277
where: short stacking energy: -177.199
Base-Backbone interact. energy: -1.208
local terms energy: -202.879957
where:
bonds (distance) C4'-P energy: -41.828
bonds (distance) P-C4' energy: -44.744
flat angles C4'-P-C4' energy: -38.092
flat angles P-C4'-P energy: -35.505
tors. eta vs tors. theta energy: -42.710
Dist. restrs. and SS energy: 7.408 (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: 2
=====================================
Write number: 67
Temperature: 1.157143
Total energy: -572.326080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.326080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.634330 (E_RNA)
where:
Base-Base interactions energy: -417.782
where: short stacking energy: -181.583
Base-Backbone interact. energy: 0.319
local terms energy: -157.171143
where:
bonds (distance) C4'-P energy: -16.133
bonds (distance) P-C4' energy: -41.182
flat angles C4'-P-C4' energy: -40.481
flat angles P-C4'-P energy: -27.810
tors. eta vs tors. theta energy: -31.564
Dist. restrs. and SS energy: 2.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 67
Temperature: 1.221429
Total energy: -517.114124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.114124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.226130 (E_RNA)
where:
Base-Base interactions energy: -355.823
where: short stacking energy: -173.659
Base-Backbone interact. energy: -0.436
local terms energy: -164.967619
where:
bonds (distance) C4'-P energy: -24.276
bonds (distance) P-C4' energy: -49.520
flat angles C4'-P-C4' energy: -33.913
flat angles P-C4'-P energy: -19.868
tors. eta vs tors. theta energy: -37.392
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: 7, replica: 4
=====================================
Write number: 67
Temperature: 1.285714
Total energy: -505.893025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.893025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.498872 (E_RNA)
where:
Base-Base interactions energy: -337.487
where: short stacking energy: -166.631
Base-Backbone interact. energy: -3.049
local terms energy: -178.963196
where:
bonds (distance) C4'-P energy: -37.157
bonds (distance) P-C4' energy: -24.419
flat angles C4'-P-C4' energy: -48.076
flat angles P-C4'-P energy: -29.620
tors. eta vs tors. theta energy: -39.691
Dist. restrs. and SS energy: 13.606 (S_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: 67
Temperature: 1.350000
Total energy: -368.385225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.385225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.754238 (E_RNA)
where:
Base-Base interactions energy: -233.686
where: short stacking energy: -109.170
Base-Backbone interact. energy: 0.802
local terms energy: -146.870426
where:
bonds (distance) C4'-P energy: -43.132
bonds (distance) P-C4' energy: -35.487
flat angles C4'-P-C4' energy: -39.638
flat angles P-C4'-P energy: -10.303
tors. eta vs tors. theta energy: -18.311
Dist. restrs. and SS energy: 11.369 (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: 68
Temperature: 0.900000
Total energy: -776.156890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.156890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.110893 (E_RNA)
where:
Base-Base interactions energy: -533.777
where: short stacking energy: -252.539
Base-Backbone interact. energy: -0.118
local terms energy: -243.215979
where:
bonds (distance) C4'-P energy: -47.707
bonds (distance) P-C4' energy: -45.511
flat angles C4'-P-C4' energy: -53.121
flat angles P-C4'-P energy: -32.558
tors. eta vs tors. theta energy: -64.319
Dist. restrs. and SS energy: 0.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 68
Temperature: 0.964286
Total energy: -712.455026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.455026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.759534 (E_RNA)
where:
Base-Base interactions energy: -491.643
where: short stacking energy: -208.875
Base-Backbone interact. energy: -1.579
local terms energy: -223.537499
where:
bonds (distance) C4'-P energy: -38.764
bonds (distance) P-C4' energy: -49.975
flat angles C4'-P-C4' energy: -49.892
flat angles P-C4'-P energy: -31.937
tors. eta vs tors. theta energy: -52.970
Dist. restrs. and SS energy: 4.305 (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: 5
=====================================
Write number: 68
Temperature: 1.028571
Total energy: -648.631183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.631183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.742028 (E_RNA)
where:
Base-Base interactions energy: -445.126
where: short stacking energy: -212.396
Base-Backbone interact. energy: 4.182
local terms energy: -208.797781
where:
bonds (distance) C4'-P energy: -43.269
bonds (distance) P-C4' energy: -46.251
flat angles C4'-P-C4' energy: -37.446
flat angles P-C4'-P energy: -34.859
tors. eta vs tors. theta energy: -46.972
Dist. restrs. and SS energy: 1.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 68
Temperature: 1.092857
Total energy: -646.186677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.186677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.444598 (E_RNA)
where:
Base-Base interactions energy: -471.883
where: short stacking energy: -190.590
Base-Backbone interact. energy: 6.270
local terms energy: -189.831144
where:
bonds (distance) C4'-P energy: -37.711
bonds (distance) P-C4' energy: -43.651
flat angles C4'-P-C4' energy: -41.921
flat angles P-C4'-P energy: -21.780
tors. eta vs tors. theta energy: -44.768
Dist. restrs. and SS energy: 9.258 (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: 68
Temperature: 1.157143
Total energy: -599.173728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.173728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.271841 (E_RNA)
where:
Base-Base interactions energy: -424.051
where: short stacking energy: -167.410
Base-Backbone interact. energy: -0.532
local terms energy: -175.688639
where:
bonds (distance) C4'-P energy: -41.276
bonds (distance) P-C4' energy: -35.125
flat angles C4'-P-C4' energy: -37.311
flat angles P-C4'-P energy: -30.119
tors. eta vs tors. theta energy: -31.857
Dist. restrs. and SS energy: 1.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 68
Temperature: 1.221429
Total energy: -518.655675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.655675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.401061 (E_RNA)
where:
Base-Base interactions energy: -351.057
where: short stacking energy: -142.448
Base-Backbone interact. energy: -1.767
local terms energy: -170.576493
where:
bonds (distance) C4'-P energy: -32.987
bonds (distance) P-C4' energy: -49.519
flat angles C4'-P-C4' energy: -43.463
flat angles P-C4'-P energy: -20.373
tors. eta vs tors. theta energy: -24.233
Dist. restrs. and SS energy: 4.745 (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: 4
=====================================
Write number: 68
Temperature: 1.285714
Total energy: -508.308298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.308298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.196004 (E_RNA)
where:
Base-Base interactions energy: -338.828
where: short stacking energy: -169.930
Base-Backbone interact. energy: 0.877
local terms energy: -186.245521
where:
bonds (distance) C4'-P energy: -40.560
bonds (distance) P-C4' energy: -35.600
flat angles C4'-P-C4' energy: -52.554
flat angles P-C4'-P energy: -20.525
tors. eta vs tors. theta energy: -37.007
Dist. restrs. and SS energy: 15.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 68
Temperature: 1.350000
Total energy: -363.281835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.281835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.428380 (E_RNA)
where:
Base-Base interactions energy: -237.815
where: short stacking energy: -103.118
Base-Backbone interact. energy: -0.082
local terms energy: -145.531372
where:
bonds (distance) C4'-P energy: -35.541
bonds (distance) P-C4' energy: -45.697
flat angles C4'-P-C4' energy: -31.248
flat angles P-C4'-P energy: -23.514
tors. eta vs tors. theta energy: -9.531
Dist. restrs. and SS energy: 20.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 69
Temperature: 0.900000
Total energy: -779.882247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.882247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.331592 (E_RNA)
where:
Base-Base interactions energy: -528.474
where: short stacking energy: -260.881
Base-Backbone interact. energy: -0.171
local terms energy: -252.686251
where:
bonds (distance) C4'-P energy: -45.628
bonds (distance) P-C4' energy: -45.428
flat angles C4'-P-C4' energy: -51.740
flat angles P-C4'-P energy: -38.424
tors. eta vs tors. theta energy: -71.467
Dist. restrs. and SS energy: 1.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 69
Temperature: 0.964286
Total energy: -703.600956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.600956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.976396 (E_RNA)
where:
Base-Base interactions energy: -498.311
where: short stacking energy: -228.260
Base-Backbone interact. energy: 3.671
local terms energy: -214.336562
where:
bonds (distance) C4'-P energy: -41.938
bonds (distance) P-C4' energy: -46.995
flat angles C4'-P-C4' energy: -44.797
flat angles P-C4'-P energy: -26.936
tors. eta vs tors. theta energy: -53.670
Dist. restrs. and SS energy: 5.375 (S_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: 69
Temperature: 1.028571
Total energy: -652.726860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.726860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.655157 (E_RNA)
where:
Base-Base interactions energy: -455.950
where: short stacking energy: -219.218
Base-Backbone interact. energy: 9.422
local terms energy: -207.127371
where:
bonds (distance) C4'-P energy: -27.894
bonds (distance) P-C4' energy: -42.210
flat angles C4'-P-C4' energy: -46.845
flat angles P-C4'-P energy: -34.724
tors. eta vs tors. theta energy: -55.455
Dist. restrs. and SS energy: 0.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 69
Temperature: 1.092857
Total energy: -650.033252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.033252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.330488 (E_RNA)
where:
Base-Base interactions energy: -448.124
where: short stacking energy: -204.082
Base-Backbone interact. energy: -0.531
local terms energy: -202.675281
where:
bonds (distance) C4'-P energy: -44.370
bonds (distance) P-C4' energy: -36.849
flat angles C4'-P-C4' energy: -43.437
flat angles P-C4'-P energy: -30.120
tors. eta vs tors. theta energy: -47.899
Dist. restrs. and SS energy: 1.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 69
Temperature: 1.157143
Total energy: -647.367857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.367857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.073204 (E_RNA)
where:
Base-Base interactions energy: -463.198
where: short stacking energy: -182.228
Base-Backbone interact. energy: -0.043
local terms energy: -188.831896
where:
bonds (distance) C4'-P energy: -41.388
bonds (distance) P-C4' energy: -44.068
flat angles C4'-P-C4' energy: -39.317
flat angles P-C4'-P energy: -22.470
tors. eta vs tors. theta energy: -41.589
Dist. restrs. and SS energy: 4.705 (S_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: 69
Temperature: 1.221429
Total energy: -565.767146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.767146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.395603 (E_RNA)
where:
Base-Base interactions energy: -374.964
where: short stacking energy: -164.954
Base-Backbone interact. energy: -2.211
local terms energy: -195.220348
where:
bonds (distance) C4'-P energy: -43.874
bonds (distance) P-C4' energy: -35.548
flat angles C4'-P-C4' energy: -49.673
flat angles P-C4'-P energy: -29.884
tors. eta vs tors. theta energy: -36.242
Dist. restrs. and SS energy: 6.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 69
Temperature: 1.285714
Total energy: -521.923435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.923435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.795480 (E_RNA)
where:
Base-Base interactions energy: -358.117
where: short stacking energy: -152.709
Base-Backbone interact. energy: -0.666
local terms energy: -166.013259
where:
bonds (distance) C4'-P energy: -31.930
bonds (distance) P-C4' energy: -39.068
flat angles C4'-P-C4' energy: -34.755
flat angles P-C4'-P energy: -29.675
tors. eta vs tors. theta energy: -30.586
Dist. restrs. and SS energy: 2.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 69
Temperature: 1.350000
Total energy: -373.089238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.089238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.098225 (E_RNA)
where:
Base-Base interactions energy: -252.290
where: short stacking energy: -125.643
Base-Backbone interact. energy: -0.874
local terms energy: -132.934595
where:
bonds (distance) C4'-P energy: -32.625
bonds (distance) P-C4' energy: -32.464
flat angles C4'-P-C4' energy: -31.965
flat angles P-C4'-P energy: -17.642
tors. eta vs tors. theta energy: -18.237
Dist. restrs. and SS energy: 13.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 70
Temperature: 0.900000
Total energy: -796.220934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.220934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.105491 (E_RNA)
where:
Base-Base interactions energy: -538.710
where: short stacking energy: -253.124
Base-Backbone interact. energy: -0.865
local terms energy: -257.530255
where:
bonds (distance) C4'-P energy: -51.114
bonds (distance) P-C4' energy: -47.696
flat angles C4'-P-C4' energy: -55.266
flat angles P-C4'-P energy: -33.940
tors. eta vs tors. theta energy: -69.514
Dist. restrs. and SS energy: 0.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 70
Temperature: 0.964286
Total energy: -717.253282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.253282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.503619 (E_RNA)
where:
Base-Base interactions energy: -497.476
where: short stacking energy: -203.679
Base-Backbone interact. energy: -0.385
local terms energy: -224.641998
where:
bonds (distance) C4'-P energy: -46.425
bonds (distance) P-C4' energy: -42.559
flat angles C4'-P-C4' energy: -49.145
flat angles P-C4'-P energy: -38.089
tors. eta vs tors. theta energy: -48.423
Dist. restrs. and SS energy: 5.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 70
Temperature: 1.028571
Total energy: -691.112053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.112053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.045642 (E_RNA)
where:
Base-Base interactions energy: -470.466
where: short stacking energy: -224.765
Base-Backbone interact. energy: -0.128
local terms energy: -221.452128
where:
bonds (distance) C4'-P energy: -43.233
bonds (distance) P-C4' energy: -38.066
flat angles C4'-P-C4' energy: -43.858
flat angles P-C4'-P energy: -35.736
tors. eta vs tors. theta energy: -60.559
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: 4, replica: 5
=====================================
Write number: 70
Temperature: 1.092857
Total energy: -649.340930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.340930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.581431 (E_RNA)
where:
Base-Base interactions energy: -454.856
where: short stacking energy: -211.728
Base-Backbone interact. energy: 5.557
local terms energy: -201.281994
where:
bonds (distance) C4'-P energy: -43.186
bonds (distance) P-C4' energy: -41.377
flat angles C4'-P-C4' energy: -38.481
flat angles P-C4'-P energy: -31.914
tors. eta vs tors. theta energy: -46.323
Dist. restrs. and SS energy: 1.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 70
Temperature: 1.157143
Total energy: -643.808889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.808889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.161056 (E_RNA)
where:
Base-Base interactions energy: -463.480
where: short stacking energy: -172.359
Base-Backbone interact. energy: -1.060
local terms energy: -183.620644
where:
bonds (distance) C4'-P energy: -34.521
bonds (distance) P-C4' energy: -42.166
flat angles C4'-P-C4' energy: -43.362
flat angles P-C4'-P energy: -20.431
tors. eta vs tors. theta energy: -43.140
Dist. restrs. and SS energy: 4.352 (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: 4
=====================================
Write number: 70
Temperature: 1.221429
Total energy: -509.355902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.355902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.465459 (E_RNA)
where:
Base-Base interactions energy: -346.177
where: short stacking energy: -145.788
Base-Backbone interact. energy: 3.575
local terms energy: -177.863387
where:
bonds (distance) C4'-P energy: -38.778
bonds (distance) P-C4' energy: -42.564
flat angles C4'-P-C4' energy: -43.416
flat angles P-C4'-P energy: -27.814
tors. eta vs tors. theta energy: -25.291
Dist. restrs. and SS energy: 11.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 70
Temperature: 1.285714
Total energy: -538.884226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.884226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.000612 (E_RNA)
where:
Base-Base interactions energy: -368.674
where: short stacking energy: -163.445
Base-Backbone interact. energy: 1.186
local terms energy: -172.512414
where:
bonds (distance) C4'-P energy: -40.607
bonds (distance) P-C4' energy: -29.038
flat angles C4'-P-C4' energy: -37.699
flat angles P-C4'-P energy: -31.573
tors. eta vs tors. theta energy: -33.596
Dist. restrs. and SS energy: 1.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 70
Temperature: 1.350000
Total energy: -406.205295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.205295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.286720 (E_RNA)
where:
Base-Base interactions energy: -264.869
where: short stacking energy: -108.873
Base-Backbone interact. energy: -0.685
local terms energy: -153.732257
where:
bonds (distance) C4'-P energy: -35.043
bonds (distance) P-C4' energy: -38.828
flat angles C4'-P-C4' energy: -39.345
flat angles P-C4'-P energy: -23.082
tors. eta vs tors. theta energy: -17.433
Dist. restrs. and SS energy: 13.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 71
Temperature: 0.900000
Total energy: -789.979352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.979352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.667311 (E_RNA)
where:
Base-Base interactions energy: -553.736
where: short stacking energy: -250.809
Base-Backbone interact. energy: -0.588
local terms energy: -236.342752
where:
bonds (distance) C4'-P energy: -43.096
bonds (distance) P-C4' energy: -49.782
flat angles C4'-P-C4' energy: -49.082
flat angles P-C4'-P energy: -29.535
tors. eta vs tors. theta energy: -64.848
Dist. restrs. and SS energy: 0.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 71
Temperature: 0.964286
Total energy: -677.687843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.687843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.440319 (E_RNA)
where:
Base-Base interactions energy: -474.387
where: short stacking energy: -206.829
Base-Backbone interact. energy: -0.447
local terms energy: -209.606715
where:
bonds (distance) C4'-P energy: -46.514
bonds (distance) P-C4' energy: -40.917
flat angles C4'-P-C4' energy: -49.186
flat angles P-C4'-P energy: -25.954
tors. eta vs tors. theta energy: -47.034
Dist. restrs. and SS energy: 6.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 71
Temperature: 1.028571
Total energy: -675.026522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.026522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.454879 (E_RNA)
where:
Base-Base interactions energy: -452.325
where: short stacking energy: -198.337
Base-Backbone interact. energy: -0.913
local terms energy: -222.217652
where:
bonds (distance) C4'-P energy: -46.382
bonds (distance) P-C4' energy: -43.840
flat angles C4'-P-C4' energy: -49.757
flat angles P-C4'-P energy: -30.800
tors. eta vs tors. theta energy: -51.439
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 71
Temperature: 1.092857
Total energy: -662.917823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.917823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.393918 (E_RNA)
where:
Base-Base interactions energy: -481.084
where: short stacking energy: -195.903
Base-Backbone interact. energy: 0.010
local terms energy: -188.320387
where:
bonds (distance) C4'-P energy: -41.750
bonds (distance) P-C4' energy: -33.846
flat angles C4'-P-C4' energy: -40.172
flat angles P-C4'-P energy: -22.055
tors. eta vs tors. theta energy: -50.498
Dist. restrs. and SS energy: 6.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 71
Temperature: 1.157143
Total energy: -592.565293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.565293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.203834 (E_RNA)
where:
Base-Base interactions energy: -419.750
where: short stacking energy: -195.426
Base-Backbone interact. energy: 2.157
local terms energy: -176.610638
where:
bonds (distance) C4'-P energy: -29.985
bonds (distance) P-C4' energy: -41.539
flat angles C4'-P-C4' energy: -37.917
flat angles P-C4'-P energy: -23.902
tors. eta vs tors. theta energy: -43.268
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: 6, replica: 6
=====================================
Write number: 71
Temperature: 1.221429
Total energy: -537.939270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.939270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.558352 (E_RNA)
where:
Base-Base interactions energy: -359.132
where: short stacking energy: -163.860
Base-Backbone interact. energy: -2.311
local terms energy: -178.115483
where:
bonds (distance) C4'-P energy: -45.488
bonds (distance) P-C4' energy: -37.191
flat angles C4'-P-C4' energy: -33.455
flat angles P-C4'-P energy: -26.357
tors. eta vs tors. theta energy: -35.623
Dist. restrs. and SS energy: 1.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 71
Temperature: 1.285714
Total energy: -513.597885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.597885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.952165 (E_RNA)
where:
Base-Base interactions energy: -344.808
where: short stacking energy: -149.214
Base-Backbone interact. energy: -1.048
local terms energy: -176.096042
where:
bonds (distance) C4'-P energy: -34.881
bonds (distance) P-C4' energy: -39.163
flat angles C4'-P-C4' energy: -40.507
flat angles P-C4'-P energy: -28.185
tors. eta vs tors. theta energy: -33.360
Dist. restrs. and SS energy: 8.354 (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: 7
=====================================
Write number: 71
Temperature: 1.350000
Total energy: -391.611446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.611446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.507412 (E_RNA)
where:
Base-Base interactions energy: -268.908
where: short stacking energy: -123.953
Base-Backbone interact. energy: 2.204
local terms energy: -134.803453
where:
bonds (distance) C4'-P energy: -29.908
bonds (distance) P-C4' energy: -42.427
flat angles C4'-P-C4' energy: -34.492
flat angles P-C4'-P energy: -10.933
tors. eta vs tors. theta energy: -17.043
Dist. restrs. and SS energy: 9.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 72
Temperature: 0.900000
Total energy: -797.003558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.003558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.776589 (E_RNA)
where:
Base-Base interactions energy: -559.464
where: short stacking energy: -258.359
Base-Backbone interact. energy: -0.114
local terms energy: -238.198921
where:
bonds (distance) C4'-P energy: -44.502
bonds (distance) P-C4' energy: -46.493
flat angles C4'-P-C4' energy: -47.325
flat angles P-C4'-P energy: -32.676
tors. eta vs tors. theta energy: -67.203
Dist. restrs. and SS energy: 0.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 72
Temperature: 0.964286
Total energy: -727.555196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.555196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.859423 (E_RNA)
where:
Base-Base interactions energy: -504.967
where: short stacking energy: -216.181
Base-Backbone interact. energy: -0.638
local terms energy: -228.255017
where:
bonds (distance) C4'-P energy: -48.980
bonds (distance) P-C4' energy: -49.477
flat angles C4'-P-C4' energy: -41.518
flat angles P-C4'-P energy: -35.525
tors. eta vs tors. theta energy: -52.756
Dist. restrs. and SS energy: 6.304 (S_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: 1.028571
Total energy: -695.000251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.000251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.252100 (E_RNA)
where:
Base-Base interactions energy: -508.727
where: short stacking energy: -195.566
Base-Backbone interact. energy: -0.794
local terms energy: -189.731385
where:
bonds (distance) C4'-P energy: -39.492
bonds (distance) P-C4' energy: -30.784
flat angles C4'-P-C4' energy: -49.466
flat angles P-C4'-P energy: -26.699
tors. eta vs tors. theta energy: -43.292
Dist. restrs. and SS energy: 4.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 72
Temperature: 1.092857
Total energy: -661.624002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.624002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.425943 (E_RNA)
where:
Base-Base interactions energy: -452.920
where: short stacking energy: -202.573
Base-Backbone interact. energy: 0.764
local terms energy: -210.270102
where:
bonds (distance) C4'-P energy: -39.413
bonds (distance) P-C4' energy: -37.672
flat angles C4'-P-C4' energy: -53.845
flat angles P-C4'-P energy: -23.883
tors. eta vs tors. theta energy: -55.457
Dist. restrs. and SS energy: 0.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 72
Temperature: 1.157143
Total energy: -591.752346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.752346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.295793 (E_RNA)
where:
Base-Base interactions energy: -412.911
where: short stacking energy: -179.376
Base-Backbone interact. energy: 5.901
local terms energy: -185.286294
where:
bonds (distance) C4'-P energy: -36.001
bonds (distance) P-C4' energy: -47.770
flat angles C4'-P-C4' energy: -41.689
flat angles P-C4'-P energy: -24.572
tors. eta vs tors. theta energy: -35.253
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 72
Temperature: 1.221429
Total energy: -520.406757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.406757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.466118 (E_RNA)
where:
Base-Base interactions energy: -349.834
where: short stacking energy: -154.732
Base-Backbone interact. energy: 2.006
local terms energy: -176.638278
where:
bonds (distance) C4'-P energy: -31.984
bonds (distance) P-C4' energy: -43.693
flat angles C4'-P-C4' energy: -40.875
flat angles P-C4'-P energy: -29.659
tors. eta vs tors. theta energy: -30.427
Dist. restrs. and SS energy: 4.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 72
Temperature: 1.285714
Total energy: -524.527894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.527894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.236324 (E_RNA)
where:
Base-Base interactions energy: -360.098
where: short stacking energy: -166.093
Base-Backbone interact. energy: 0.647
local terms energy: -174.784411
where:
bonds (distance) C4'-P energy: -30.267
bonds (distance) P-C4' energy: -41.135
flat angles C4'-P-C4' energy: -38.245
flat angles P-C4'-P energy: -12.682
tors. eta vs tors. theta energy: -52.457
Dist. restrs. and SS energy: 9.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 72
Temperature: 1.350000
Total energy: -385.887432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.887432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.307495 (E_RNA)
where:
Base-Base interactions energy: -232.901
where: short stacking energy: -111.400
Base-Backbone interact. energy: -0.747
local terms energy: -163.658776
where:
bonds (distance) C4'-P energy: -42.477
bonds (distance) P-C4' energy: -40.365
flat angles C4'-P-C4' energy: -37.806
flat angles P-C4'-P energy: -24.062
tors. eta vs tors. theta energy: -18.948
Dist. restrs. and SS energy: 11.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 73
Temperature: 0.900000
Total energy: -785.480263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.480263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.338918 (E_RNA)
where:
Base-Base interactions energy: -549.293
where: short stacking energy: -243.512
Base-Backbone interact. energy: 1.412
local terms energy: -238.458101
where:
bonds (distance) C4'-P energy: -45.385
bonds (distance) P-C4' energy: -49.264
flat angles C4'-P-C4' energy: -51.018
flat angles P-C4'-P energy: -32.812
tors. eta vs tors. theta energy: -59.978
Dist. restrs. and SS energy: 0.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 73
Temperature: 0.964286
Total energy: -724.145266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -724.145266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.576858 (E_RNA)
where:
Base-Base interactions energy: -495.044
where: short stacking energy: -213.273
Base-Backbone interact. energy: -0.596
local terms energy: -233.937019
where:
bonds (distance) C4'-P energy: -43.413
bonds (distance) P-C4' energy: -49.363
flat angles C4'-P-C4' energy: -48.118
flat angles P-C4'-P energy: -39.280
tors. eta vs tors. theta energy: -53.763
Dist. restrs. and SS energy: 5.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 73
Temperature: 1.028571
Total energy: -710.067442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.067442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.251418 (E_RNA)
where:
Base-Base interactions energy: -503.854
where: short stacking energy: -202.407
Base-Backbone interact. energy: -1.884
local terms energy: -208.512559
where:
bonds (distance) C4'-P energy: -42.565
bonds (distance) P-C4' energy: -43.378
flat angles C4'-P-C4' energy: -42.266
flat angles P-C4'-P energy: -31.313
tors. eta vs tors. theta energy: -48.991
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: 4, replica: 2
=====================================
Write number: 73
Temperature: 1.092857
Total energy: -679.506136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.506136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.573491 (E_RNA)
where:
Base-Base interactions energy: -459.687
where: short stacking energy: -210.434
Base-Backbone interact. energy: -0.236
local terms energy: -220.649977
where:
bonds (distance) C4'-P energy: -52.504
bonds (distance) P-C4' energy: -41.922
flat angles C4'-P-C4' energy: -47.335
flat angles P-C4'-P energy: -27.469
tors. eta vs tors. theta energy: -51.419
Dist. restrs. and SS energy: 1.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 73
Temperature: 1.157143
Total energy: -553.783136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.783136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.559552 (E_RNA)
where:
Base-Base interactions energy: -375.010
where: short stacking energy: -164.136
Base-Backbone interact. energy: 2.148
local terms energy: -182.697255
where:
bonds (distance) C4'-P energy: -39.700
bonds (distance) P-C4' energy: -36.771
flat angles C4'-P-C4' energy: -41.514
flat angles P-C4'-P energy: -31.126
tors. eta vs tors. theta energy: -33.586
Dist. restrs. and SS energy: 1.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 73
Temperature: 1.221429
Total energy: -556.860130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.860130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.907932 (E_RNA)
where:
Base-Base interactions energy: -384.158
where: short stacking energy: -168.106
Base-Backbone interact. energy: -1.373
local terms energy: -183.376483
where:
bonds (distance) C4'-P energy: -31.656
bonds (distance) P-C4' energy: -42.770
flat angles C4'-P-C4' energy: -43.782
flat angles P-C4'-P energy: -22.944
tors. eta vs tors. theta energy: -42.225
Dist. restrs. and SS energy: 12.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 73
Temperature: 1.285714
Total energy: -492.361414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.361414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.636200 (E_RNA)
where:
Base-Base interactions energy: -330.859
where: short stacking energy: -135.791
Base-Backbone interact. energy: -0.626
local terms energy: -165.150812
where:
bonds (distance) C4'-P energy: -33.239
bonds (distance) P-C4' energy: -39.378
flat angles C4'-P-C4' energy: -41.928
flat angles P-C4'-P energy: -25.898
tors. eta vs tors. theta energy: -24.708
Dist. restrs. and SS energy: 4.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 73
Temperature: 1.350000
Total energy: -346.990910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.990910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.611942 (E_RNA)
where:
Base-Base interactions energy: -239.880
where: short stacking energy: -109.809
Base-Backbone interact. energy: -0.094
local terms energy: -121.638214
where:
bonds (distance) C4'-P energy: -32.127
bonds (distance) P-C4' energy: -39.292
flat angles C4'-P-C4' energy: -30.709
flat angles P-C4'-P energy: -5.685
tors. eta vs tors. theta energy: -13.825
Dist. restrs. and SS energy: 14.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 74
Temperature: 0.900000
Total energy: -782.400595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.400595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.208449 (E_RNA)
where:
Base-Base interactions energy: -551.570
where: short stacking energy: -239.151
Base-Backbone interact. energy: -0.187
local terms energy: -232.451721
where:
bonds (distance) C4'-P energy: -39.957
bonds (distance) P-C4' energy: -49.642
flat angles C4'-P-C4' energy: -48.149
flat angles P-C4'-P energy: -33.215
tors. eta vs tors. theta energy: -61.489
Dist. restrs. and SS energy: 1.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 74
Temperature: 0.964286
Total energy: -728.076769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.076769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -731.101846 (E_RNA)
where:
Base-Base interactions energy: -496.643
where: short stacking energy: -216.768
Base-Backbone interact. energy: -1.034
local terms energy: -233.425325
where:
bonds (distance) C4'-P energy: -40.593
bonds (distance) P-C4' energy: -48.693
flat angles C4'-P-C4' energy: -48.442
flat angles P-C4'-P energy: -37.258
tors. eta vs tors. theta energy: -58.439
Dist. restrs. and SS energy: 3.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 74
Temperature: 1.028571
Total energy: -713.604091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.604091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.781953 (E_RNA)
where:
Base-Base interactions energy: -510.025
where: short stacking energy: -215.903
Base-Backbone interact. energy: -1.151
local terms energy: -211.606063
where:
bonds (distance) C4'-P energy: -39.016
bonds (distance) P-C4' energy: -47.731
flat angles C4'-P-C4' energy: -45.957
flat angles P-C4'-P energy: -33.950
tors. eta vs tors. theta energy: -44.952
Dist. restrs. and SS energy: 9.178 (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: 2
=====================================
Write number: 74
Temperature: 1.092857
Total energy: -637.610118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.610118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.534877 (E_RNA)
where:
Base-Base interactions energy: -438.871
where: short stacking energy: -189.329
Base-Backbone interact. energy: 0.629
local terms energy: -201.292889
where:
bonds (distance) C4'-P energy: -42.331
bonds (distance) P-C4' energy: -36.866
flat angles C4'-P-C4' energy: -46.619
flat angles P-C4'-P energy: -30.257
tors. eta vs tors. theta energy: -45.220
Dist. restrs. and SS energy: 1.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 74
Temperature: 1.157143
Total energy: -602.401517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.401517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.914748 (E_RNA)
where:
Base-Base interactions energy: -405.550
where: short stacking energy: -169.585
Base-Backbone interact. energy: -2.325
local terms energy: -203.040055
where:
bonds (distance) C4'-P energy: -41.133
bonds (distance) P-C4' energy: -49.306
flat angles C4'-P-C4' energy: -49.108
flat angles P-C4'-P energy: -25.586
tors. eta vs tors. theta energy: -37.909
Dist. restrs. and SS energy: 8.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 74
Temperature: 1.221429
Total energy: -552.030680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.030680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.235823 (E_RNA)
where:
Base-Base interactions energy: -379.714
where: short stacking energy: -164.457
Base-Backbone interact. energy: 1.518
local terms energy: -177.039064
where:
bonds (distance) C4'-P energy: -36.518
bonds (distance) P-C4' energy: -44.612
flat angles C4'-P-C4' energy: -43.058
flat angles P-C4'-P energy: -20.315
tors. eta vs tors. theta energy: -32.536
Dist. restrs. and SS energy: 3.205 (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: 74
Temperature: 1.285714
Total energy: -517.656374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.656374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.566550 (E_RNA)
where:
Base-Base interactions energy: -355.841
where: short stacking energy: -145.415
Base-Backbone interact. energy: -1.380
local terms energy: -163.345081
where:
bonds (distance) C4'-P energy: -41.478
bonds (distance) P-C4' energy: -31.161
flat angles C4'-P-C4' energy: -43.846
flat angles P-C4'-P energy: -18.792
tors. eta vs tors. theta energy: -28.068
Dist. restrs. and SS energy: 2.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 74
Temperature: 1.350000
Total energy: -359.198968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.198968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.545031 (E_RNA)
where:
Base-Base interactions energy: -249.046
where: short stacking energy: -98.125
Base-Backbone interact. energy: 1.360
local terms energy: -128.858393
where:
bonds (distance) C4'-P energy: -43.719
bonds (distance) P-C4' energy: -37.129
flat angles C4'-P-C4' energy: -21.340
flat angles P-C4'-P energy: -24.888
tors. eta vs tors. theta energy: -1.782
Dist. restrs. and SS energy: 17.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 75
Temperature: 0.900000
Total energy: -773.887185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.887185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.870768 (E_RNA)
where:
Base-Base interactions energy: -542.553
where: short stacking energy: -235.436
Base-Backbone interact. energy: -0.291
local terms energy: -232.026173
where:
bonds (distance) C4'-P energy: -47.129
bonds (distance) P-C4' energy: -45.883
flat angles C4'-P-C4' energy: -50.714
flat angles P-C4'-P energy: -29.317
tors. eta vs tors. theta energy: -58.983
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: 2, replica: 8
=====================================
Write number: 75
Temperature: 0.964286
Total energy: -720.028395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.028395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.098729 (E_RNA)
where:
Base-Base interactions energy: -497.909
where: short stacking energy: -208.629
Base-Backbone interact. energy: -1.299
local terms energy: -224.890959
where:
bonds (distance) C4'-P energy: -44.802
bonds (distance) P-C4' energy: -47.964
flat angles C4'-P-C4' energy: -44.204
flat angles P-C4'-P energy: -29.594
tors. eta vs tors. theta energy: -58.327
Dist. restrs. and SS energy: 4.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 75
Temperature: 1.028571
Total energy: -704.159923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.159923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.751949 (E_RNA)
where:
Base-Base interactions energy: -498.696
where: short stacking energy: -201.665
Base-Backbone interact. energy: -3.876
local terms energy: -210.180645
where:
bonds (distance) C4'-P energy: -40.581
bonds (distance) P-C4' energy: -41.428
flat angles C4'-P-C4' energy: -49.447
flat angles P-C4'-P energy: -29.456
tors. eta vs tors. theta energy: -49.268
Dist. restrs. and SS energy: 8.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 75
Temperature: 1.092857
Total energy: -657.173066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.173066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.447153 (E_RNA)
where:
Base-Base interactions energy: -464.273
where: short stacking energy: -200.159
Base-Backbone interact. energy: -2.645
local terms energy: -191.528783
where:
bonds (distance) C4'-P energy: -29.591
bonds (distance) P-C4' energy: -36.477
flat angles C4'-P-C4' energy: -48.134
flat angles P-C4'-P energy: -26.477
tors. eta vs tors. theta energy: -50.849
Dist. restrs. and SS energy: 1.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 75
Temperature: 1.157143
Total energy: -600.002564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.002564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.540349 (E_RNA)
where:
Base-Base interactions energy: -416.434
where: short stacking energy: -163.639
Base-Backbone interact. energy: -1.982
local terms energy: -190.123637
where:
bonds (distance) C4'-P energy: -39.116
bonds (distance) P-C4' energy: -36.870
flat angles C4'-P-C4' energy: -47.316
flat angles P-C4'-P energy: -18.791
tors. eta vs tors. theta energy: -48.030
Dist. restrs. and SS energy: 8.538 (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: 6
=====================================
Write number: 75
Temperature: 1.221429
Total energy: -521.474243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.474243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.272825 (E_RNA)
where:
Base-Base interactions energy: -333.314
where: short stacking energy: -143.579
Base-Backbone interact. energy: 2.186
local terms energy: -192.145216
where:
bonds (distance) C4'-P energy: -39.146
bonds (distance) P-C4' energy: -46.725
flat angles C4'-P-C4' energy: -40.214
flat angles P-C4'-P energy: -35.811
tors. eta vs tors. theta energy: -30.248
Dist. restrs. and SS energy: 1.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 75
Temperature: 1.285714
Total energy: -457.183733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.183733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.101719 (E_RNA)
where:
Base-Base interactions energy: -327.430
where: short stacking energy: -139.078
Base-Backbone interact. energy: 1.151
local terms energy: -142.823429
where:
bonds (distance) C4'-P energy: -29.427
bonds (distance) P-C4' energy: -38.519
flat angles C4'-P-C4' energy: -34.707
flat angles P-C4'-P energy: -25.773
tors. eta vs tors. theta energy: -14.398
Dist. restrs. and SS energy: 11.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 75
Temperature: 1.350000
Total energy: -379.311599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.311599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.781023 (E_RNA)
where:
Base-Base interactions energy: -265.590
where: short stacking energy: -109.879
Base-Backbone interact. energy: 5.353
local terms energy: -141.543858
where:
bonds (distance) C4'-P energy: -30.174
bonds (distance) P-C4' energy: -37.715
flat angles C4'-P-C4' energy: -37.619
flat angles P-C4'-P energy: -20.919
tors. eta vs tors. theta energy: -15.116
Dist. restrs. and SS energy: 22.469 (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: 1
=====================================
Write number: 76
Temperature: 0.900000
Total energy: -795.289964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.289964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.002329 (E_RNA)
where:
Base-Base interactions energy: -567.771
where: short stacking energy: -250.211
Base-Backbone interact. energy: 0.270
local terms energy: -228.501323
where:
bonds (distance) C4'-P energy: -37.155
bonds (distance) P-C4' energy: -47.117
flat angles C4'-P-C4' energy: -49.106
flat angles P-C4'-P energy: -29.003
tors. eta vs tors. theta energy: -66.121
Dist. restrs. and SS energy: 0.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 76
Temperature: 0.964286
Total energy: -729.804234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.804234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -734.399027 (E_RNA)
where:
Base-Base interactions energy: -495.643
where: short stacking energy: -207.467
Base-Backbone interact. energy: -0.898
local terms energy: -237.858582
where:
bonds (distance) C4'-P energy: -42.771
bonds (distance) P-C4' energy: -47.922
flat angles C4'-P-C4' energy: -53.822
flat angles P-C4'-P energy: -34.244
tors. eta vs tors. theta energy: -59.100
Dist. restrs. and SS energy: 4.595 (S_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: 76
Temperature: 1.028571
Total energy: -682.359384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.359384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.305505 (E_RNA)
where:
Base-Base interactions energy: -495.583
where: short stacking energy: -196.173
Base-Backbone interact. energy: 2.590
local terms energy: -196.312692
where:
bonds (distance) C4'-P energy: -38.733
bonds (distance) P-C4' energy: -43.106
flat angles C4'-P-C4' energy: -43.908
flat angles P-C4'-P energy: -30.123
tors. eta vs tors. theta energy: -40.443
Dist. restrs. and SS energy: 6.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 76
Temperature: 1.092857
Total energy: -638.283460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.283460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.589058 (E_RNA)
where:
Base-Base interactions energy: -436.813
where: short stacking energy: -178.827
Base-Backbone interact. energy: -0.346
local terms energy: -201.429961
where:
bonds (distance) C4'-P energy: -35.926
bonds (distance) P-C4' energy: -47.544
flat angles C4'-P-C4' energy: -49.416
flat angles P-C4'-P energy: -23.383
tors. eta vs tors. theta energy: -45.160
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 76
Temperature: 1.157143
Total energy: -604.903919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.903919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.728454 (E_RNA)
where:
Base-Base interactions energy: -424.746
where: short stacking energy: -182.993
Base-Backbone interact. energy: 0.418
local terms energy: -189.401047
where:
bonds (distance) C4'-P energy: -35.730
bonds (distance) P-C4' energy: -42.032
flat angles C4'-P-C4' energy: -40.439
flat angles P-C4'-P energy: -21.260
tors. eta vs tors. theta energy: -49.941
Dist. restrs. and SS energy: 8.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 76
Temperature: 1.221429
Total energy: -532.130722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.130722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.733086 (E_RNA)
where:
Base-Base interactions energy: -360.093
where: short stacking energy: -145.449
Base-Backbone interact. energy: -1.579
local terms energy: -172.060352
where:
bonds (distance) C4'-P energy: -41.251
bonds (distance) P-C4' energy: -47.918
flat angles C4'-P-C4' energy: -41.133
flat angles P-C4'-P energy: -23.543
tors. eta vs tors. theta energy: -18.214
Dist. restrs. and SS energy: 1.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 76
Temperature: 1.285714
Total energy: -467.808841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.808841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.383024 (E_RNA)
where:
Base-Base interactions energy: -321.923
where: short stacking energy: -141.448
Base-Backbone interact. energy: 6.619
local terms energy: -161.078764
where:
bonds (distance) C4'-P energy: -34.198
bonds (distance) P-C4' energy: -36.450
flat angles C4'-P-C4' energy: -32.633
flat angles P-C4'-P energy: -26.839
tors. eta vs tors. theta energy: -30.958
Dist. restrs. and SS energy: 8.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 76
Temperature: 1.350000
Total energy: -397.003750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.003750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.957483 (E_RNA)
where:
Base-Base interactions energy: -262.160
where: short stacking energy: -107.879
Base-Backbone interact. energy: -0.094
local terms energy: -148.702937
where:
bonds (distance) C4'-P energy: -33.359
bonds (distance) P-C4' energy: -38.892
flat angles C4'-P-C4' energy: -27.665
flat angles P-C4'-P energy: -24.363
tors. eta vs tors. theta energy: -24.423
Dist. restrs. and SS energy: 13.954 (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: 1
=====================================
Write number: 77
Temperature: 0.900000
Total energy: -801.264844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.264844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.051828 (E_RNA)
where:
Base-Base interactions energy: -562.146
where: short stacking energy: -250.864
Base-Backbone interact. energy: 0.782
local terms energy: -240.687644
where:
bonds (distance) C4'-P energy: -46.625
bonds (distance) P-C4' energy: -46.550
flat angles C4'-P-C4' energy: -46.151
flat angles P-C4'-P energy: -36.972
tors. eta vs tors. theta energy: -64.389
Dist. restrs. and SS energy: 0.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 77
Temperature: 0.964286
Total energy: -714.153695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.153695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.903014 (E_RNA)
where:
Base-Base interactions energy: -522.603
where: short stacking energy: -214.885
Base-Backbone interact. energy: -1.984
local terms energy: -198.315861
where:
bonds (distance) C4'-P energy: -34.890
bonds (distance) P-C4' energy: -42.583
flat angles C4'-P-C4' energy: -45.386
flat angles P-C4'-P energy: -31.468
tors. eta vs tors. theta energy: -43.990
Dist. restrs. and SS energy: 8.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 77
Temperature: 1.028571
Total energy: -700.586622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.586622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.264214 (E_RNA)
where:
Base-Base interactions energy: -477.460
where: short stacking energy: -196.625
Base-Backbone interact. energy: 0.137
local terms energy: -226.941752
where:
bonds (distance) C4'-P energy: -47.228
bonds (distance) P-C4' energy: -46.983
flat angles C4'-P-C4' energy: -47.705
flat angles P-C4'-P energy: -35.405
tors. eta vs tors. theta energy: -49.620
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: 4, replica: 4
=====================================
Write number: 77
Temperature: 1.092857
Total energy: -672.134115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.134115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.055559 (E_RNA)
where:
Base-Base interactions energy: -469.855
where: short stacking energy: -206.375
Base-Backbone interact. energy: -0.884
local terms energy: -212.315620
where:
bonds (distance) C4'-P energy: -41.106
bonds (distance) P-C4' energy: -43.335
flat angles C4'-P-C4' energy: -45.718
flat angles P-C4'-P energy: -35.626
tors. eta vs tors. theta energy: -46.530
Dist. restrs. and SS energy: 10.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 77
Temperature: 1.157143
Total energy: -600.419489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.419489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.167957 (E_RNA)
where:
Base-Base interactions energy: -411.747
where: short stacking energy: -177.763
Base-Backbone interact. energy: -1.699
local terms energy: -187.722030
where:
bonds (distance) C4'-P energy: -32.695
bonds (distance) P-C4' energy: -42.697
flat angles C4'-P-C4' energy: -39.268
flat angles P-C4'-P energy: -29.784
tors. eta vs tors. theta energy: -43.278
Dist. restrs. and SS energy: 0.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 77
Temperature: 1.221429
Total energy: -532.779743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.779743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.843070 (E_RNA)
where:
Base-Base interactions energy: -355.430
where: short stacking energy: -143.144
Base-Backbone interact. energy: -0.582
local terms energy: -177.830368
where:
bonds (distance) C4'-P energy: -34.708
bonds (distance) P-C4' energy: -48.218
flat angles C4'-P-C4' energy: -41.865
flat angles P-C4'-P energy: -27.592
tors. eta vs tors. theta energy: -25.447
Dist. restrs. and SS energy: 1.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 77
Temperature: 1.285714
Total energy: -466.641037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.641037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.352750 (E_RNA)
where:
Base-Base interactions energy: -334.136
where: short stacking energy: -139.951
Base-Backbone interact. energy: 4.215
local terms energy: -138.432226
where:
bonds (distance) C4'-P energy: -30.044
bonds (distance) P-C4' energy: -40.370
flat angles C4'-P-C4' energy: -29.502
flat angles P-C4'-P energy: -15.337
tors. eta vs tors. theta energy: -23.179
Dist. restrs. and SS energy: 1.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 77
Temperature: 1.350000
Total energy: -382.269096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.269096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.573861 (E_RNA)
where:
Base-Base interactions energy: -254.825
where: short stacking energy: -109.938
Base-Backbone interact. energy: 2.035
local terms energy: -140.784138
where:
bonds (distance) C4'-P energy: -40.704
bonds (distance) P-C4' energy: -35.231
flat angles C4'-P-C4' energy: -35.994
flat angles P-C4'-P energy: -14.803
tors. eta vs tors. theta energy: -14.052
Dist. restrs. and SS energy: 11.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 78
Temperature: 0.900000
Total energy: -796.493091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.493091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.650314 (E_RNA)
where:
Base-Base interactions energy: -570.879
where: short stacking energy: -239.271
Base-Backbone interact. energy: -0.025
local terms energy: -226.746923
where:
bonds (distance) C4'-P energy: -41.599
bonds (distance) P-C4' energy: -41.987
flat angles C4'-P-C4' energy: -47.133
flat angles P-C4'-P energy: -35.132
tors. eta vs tors. theta energy: -60.896
Dist. restrs. and SS energy: 1.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 78
Temperature: 0.964286
Total energy: -728.464980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.464980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -735.445124 (E_RNA)
where:
Base-Base interactions energy: -515.270
where: short stacking energy: -217.429
Base-Backbone interact. energy: 0.122
local terms energy: -220.297305
where:
bonds (distance) C4'-P energy: -38.808
bonds (distance) P-C4' energy: -49.483
flat angles C4'-P-C4' energy: -52.693
flat angles P-C4'-P energy: -38.582
tors. eta vs tors. theta energy: -40.732
Dist. restrs. and SS energy: 6.980 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 78
Temperature: 1.028571
Total energy: -676.134601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.134601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.970304 (E_RNA)
where:
Base-Base interactions energy: -459.465
where: short stacking energy: -194.702
Base-Backbone interact. energy: 1.376
local terms energy: -220.881245
where:
bonds (distance) C4'-P energy: -38.419
bonds (distance) P-C4' energy: -45.891
flat angles C4'-P-C4' energy: -50.161
flat angles P-C4'-P energy: -35.431
tors. eta vs tors. theta energy: -50.979
Dist. restrs. and SS energy: 2.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 78
Temperature: 1.092857
Total energy: -628.007957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.007957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.426931 (E_RNA)
where:
Base-Base interactions energy: -433.964
where: short stacking energy: -181.427
Base-Backbone interact. energy: -2.135
local terms energy: -201.327705
where:
bonds (distance) C4'-P energy: -33.183
bonds (distance) P-C4' energy: -43.101
flat angles C4'-P-C4' energy: -40.418
flat angles P-C4'-P energy: -36.581
tors. eta vs tors. theta energy: -48.044
Dist. restrs. and SS energy: 9.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 78
Temperature: 1.157143
Total energy: -645.126585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.126585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.777671 (E_RNA)
where:
Base-Base interactions energy: -448.328
where: short stacking energy: -183.981
Base-Backbone interact. energy: -0.601
local terms energy: -197.848869
where:
bonds (distance) C4'-P energy: -27.541
bonds (distance) P-C4' energy: -47.247
flat angles C4'-P-C4' energy: -48.841
flat angles P-C4'-P energy: -26.929
tors. eta vs tors. theta energy: -47.291
Dist. restrs. and SS energy: 1.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 78
Temperature: 1.221429
Total energy: -512.332845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.332845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.615615 (E_RNA)
where:
Base-Base interactions energy: -349.164
where: short stacking energy: -136.660
Base-Backbone interact. energy: -0.618
local terms energy: -165.833447
where:
bonds (distance) C4'-P energy: -29.111
bonds (distance) P-C4' energy: -39.647
flat angles C4'-P-C4' energy: -48.058
flat angles P-C4'-P energy: -22.513
tors. eta vs tors. theta energy: -26.506
Dist. restrs. and SS energy: 3.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 78
Temperature: 1.285714
Total energy: -513.024858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.024858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.997950 (E_RNA)
where:
Base-Base interactions energy: -356.506
where: short stacking energy: -140.248
Base-Backbone interact. energy: 8.191
local terms energy: -165.683019
where:
bonds (distance) C4'-P energy: -23.620
bonds (distance) P-C4' energy: -44.279
flat angles C4'-P-C4' energy: -41.666
flat angles P-C4'-P energy: -29.355
tors. eta vs tors. theta energy: -26.763
Dist. restrs. and SS energy: 0.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 78
Temperature: 1.350000
Total energy: -374.854731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.854731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.868759 (E_RNA)
where:
Base-Base interactions energy: -242.019
where: short stacking energy: -119.625
Base-Backbone interact. energy: 1.724
local terms energy: -153.573320
where:
bonds (distance) C4'-P energy: -37.801
bonds (distance) P-C4' energy: -44.010
flat angles C4'-P-C4' energy: -29.238
flat angles P-C4'-P energy: -23.143
tors. eta vs tors. theta energy: -19.382
Dist. restrs. and SS energy: 19.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 79
Temperature: 0.900000
Total energy: -805.734295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.734295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.876339 (E_RNA)
where:
Base-Base interactions energy: -550.851
where: short stacking energy: -248.166
Base-Backbone interact. energy: -0.076
local terms energy: -255.949188
where:
bonds (distance) C4'-P energy: -47.357
bonds (distance) P-C4' energy: -46.636
flat angles C4'-P-C4' energy: -54.946
flat angles P-C4'-P energy: -36.334
tors. eta vs tors. theta energy: -70.677
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: 2, replica: 3
=====================================
Write number: 79
Temperature: 0.964286
Total energy: -717.061372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.061372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.063272 (E_RNA)
where:
Base-Base interactions energy: -506.344
where: short stacking energy: -216.350
Base-Backbone interact. energy: -0.481
local terms energy: -217.237880
where:
bonds (distance) C4'-P energy: -40.336
bonds (distance) P-C4' energy: -53.887
flat angles C4'-P-C4' energy: -47.620
flat angles P-C4'-P energy: -30.088
tors. eta vs tors. theta energy: -45.307
Dist. restrs. and SS energy: 7.002 (S_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: 1.028571
Total energy: -690.257692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.257692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.027074 (E_RNA)
where:
Base-Base interactions energy: -475.786
where: short stacking energy: -205.061
Base-Backbone interact. energy: -1.479
local terms energy: -215.761485
where:
bonds (distance) C4'-P energy: -38.081
bonds (distance) P-C4' energy: -43.697
flat angles C4'-P-C4' energy: -46.691
flat angles P-C4'-P energy: -37.128
tors. eta vs tors. theta energy: -50.164
Dist. restrs. and SS energy: 2.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 79
Temperature: 1.092857
Total energy: -644.160361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.160361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.923708 (E_RNA)
where:
Base-Base interactions energy: -433.679
where: short stacking energy: -205.141
Base-Backbone interact. energy: 0.144
local terms energy: -219.389420
where:
bonds (distance) C4'-P energy: -39.351
bonds (distance) P-C4' energy: -48.809
flat angles C4'-P-C4' energy: -50.011
flat angles P-C4'-P energy: -27.880
tors. eta vs tors. theta energy: -53.338
Dist. restrs. and SS energy: 8.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 79
Temperature: 1.157143
Total energy: -640.549299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.549299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.797088 (E_RNA)
where:
Base-Base interactions energy: -450.991
where: short stacking energy: -190.441
Base-Backbone interact. energy: -1.782
local terms energy: -190.024415
where:
bonds (distance) C4'-P energy: -40.420
bonds (distance) P-C4' energy: -36.181
flat angles C4'-P-C4' energy: -44.331
flat angles P-C4'-P energy: -23.027
tors. eta vs tors. theta energy: -46.066
Dist. restrs. and SS energy: 2.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 79
Temperature: 1.221429
Total energy: -539.261677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.261677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.576491 (E_RNA)
where:
Base-Base interactions energy: -364.968
where: short stacking energy: -158.964
Base-Backbone interact. energy: 2.808
local terms energy: -179.416363
where:
bonds (distance) C4'-P energy: -32.600
bonds (distance) P-C4' energy: -43.219
flat angles C4'-P-C4' energy: -47.932
flat angles P-C4'-P energy: -22.501
tors. eta vs tors. theta energy: -33.165
Dist. restrs. and SS energy: 2.315 (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: 6
=====================================
Write number: 79
Temperature: 1.285714
Total energy: -528.349296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.349296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.676857 (E_RNA)
where:
Base-Base interactions energy: -359.685
where: short stacking energy: -137.160
Base-Backbone interact. energy: -0.752
local terms energy: -169.239391
where:
bonds (distance) C4'-P energy: -44.462
bonds (distance) P-C4' energy: -39.351
flat angles C4'-P-C4' energy: -36.849
flat angles P-C4'-P energy: -22.045
tors. eta vs tors. theta energy: -26.533
Dist. restrs. and SS energy: 1.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 79
Temperature: 1.350000
Total energy: -344.273110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.273110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.378707 (E_RNA)
where:
Base-Base interactions energy: -219.969
where: short stacking energy: -86.426
Base-Backbone interact. energy: 0.929
local terms energy: -142.338882
where:
bonds (distance) C4'-P energy: -34.593
bonds (distance) P-C4' energy: -34.335
flat angles C4'-P-C4' energy: -28.914
flat angles P-C4'-P energy: -28.859
tors. eta vs tors. theta energy: -15.637
Dist. restrs. and SS energy: 17.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 80
Temperature: 0.900000
Total energy: -787.013841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.013841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.108866 (E_RNA)
where:
Base-Base interactions energy: -546.601
where: short stacking energy: -228.641
Base-Backbone interact. energy: -0.364
local terms energy: -241.143875
where:
bonds (distance) C4'-P energy: -38.577
bonds (distance) P-C4' energy: -48.492
flat angles C4'-P-C4' energy: -52.600
flat angles P-C4'-P energy: -39.874
tors. eta vs tors. theta energy: -61.600
Dist. restrs. and SS energy: 1.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 80
Temperature: 0.964286
Total energy: -707.132863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.132863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.728175 (E_RNA)
where:
Base-Base interactions energy: -506.284
where: short stacking energy: -210.610
Base-Backbone interact. energy: -1.125
local terms energy: -205.319898
where:
bonds (distance) C4'-P energy: -37.177
bonds (distance) P-C4' energy: -46.977
flat angles C4'-P-C4' energy: -42.401
flat angles P-C4'-P energy: -33.004
tors. eta vs tors. theta energy: -45.759
Dist. restrs. and SS energy: 5.595 (S_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: 80
Temperature: 1.028571
Total energy: -696.775272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.775272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.261503 (E_RNA)
where:
Base-Base interactions energy: -492.674
where: short stacking energy: -184.487
Base-Backbone interact. energy: -1.049
local terms energy: -204.538478
where:
bonds (distance) C4'-P energy: -46.977
bonds (distance) P-C4' energy: -40.835
flat angles C4'-P-C4' energy: -49.240
flat angles P-C4'-P energy: -22.367
tors. eta vs tors. theta energy: -45.119
Dist. restrs. and SS energy: 1.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 80
Temperature: 1.092857
Total energy: -641.140106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.140106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.023802 (E_RNA)
where:
Base-Base interactions energy: -457.180
where: short stacking energy: -207.414
Base-Backbone interact. energy: -1.409
local terms energy: -193.434938
where:
bonds (distance) C4'-P energy: -40.201
bonds (distance) P-C4' energy: -38.693
flat angles C4'-P-C4' energy: -44.337
flat angles P-C4'-P energy: -24.431
tors. eta vs tors. theta energy: -45.772
Dist. restrs. and SS energy: 10.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 80
Temperature: 1.157143
Total energy: -667.454463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.454463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.524986 (E_RNA)
where:
Base-Base interactions energy: -474.809
where: short stacking energy: -205.524
Base-Backbone interact. energy: -0.354
local terms energy: -194.362790
where:
bonds (distance) C4'-P energy: -42.583
bonds (distance) P-C4' energy: -34.152
flat angles C4'-P-C4' energy: -44.602
flat angles P-C4'-P energy: -29.555
tors. eta vs tors. theta energy: -43.470
Dist. restrs. and SS energy: 2.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 80
Temperature: 1.221429
Total energy: -527.794519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.794519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.943289 (E_RNA)
where:
Base-Base interactions energy: -369.794
where: short stacking energy: -148.701
Base-Backbone interact. energy: 1.257
local terms energy: -161.406772
where:
bonds (distance) C4'-P energy: -38.299
bonds (distance) P-C4' energy: -41.746
flat angles C4'-P-C4' energy: -36.464
flat angles P-C4'-P energy: -19.078
tors. eta vs tors. theta energy: -25.820
Dist. restrs. and SS energy: 2.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 80
Temperature: 1.285714
Total energy: -523.927449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.927449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.724967 (E_RNA)
where:
Base-Base interactions energy: -375.388
where: short stacking energy: -158.764
Base-Backbone interact. energy: -0.444
local terms energy: -150.893270
where:
bonds (distance) C4'-P energy: -29.143
bonds (distance) P-C4' energy: -27.561
flat angles C4'-P-C4' energy: -40.637
flat angles P-C4'-P energy: -26.946
tors. eta vs tors. theta energy: -26.607
Dist. restrs. and SS energy: 2.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 80
Temperature: 1.350000
Total energy: -404.245458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.245458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.752679 (E_RNA)
where:
Base-Base interactions energy: -264.689
where: short stacking energy: -129.626
Base-Backbone interact. energy: 0.484
local terms energy: -151.546893
where:
bonds (distance) C4'-P energy: -37.876
bonds (distance) P-C4' energy: -34.542
flat angles C4'-P-C4' energy: -34.157
flat angles P-C4'-P energy: -13.677
tors. eta vs tors. theta energy: -31.295
Dist. restrs. and SS energy: 11.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 81
Temperature: 0.900000
Total energy: -787.832271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.832271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.507051 (E_RNA)
where:
Base-Base interactions energy: -564.860
where: short stacking energy: -244.045
Base-Backbone interact. energy: -0.310
local terms energy: -223.337192
where:
bonds (distance) C4'-P energy: -35.009
bonds (distance) P-C4' energy: -38.849
flat angles C4'-P-C4' energy: -50.888
flat angles P-C4'-P energy: -30.361
tors. eta vs tors. theta energy: -68.231
Dist. restrs. and SS energy: 0.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 81
Temperature: 0.964286
Total energy: -722.130152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.130152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.024863 (E_RNA)
where:
Base-Base interactions energy: -505.810
where: short stacking energy: -205.363
Base-Backbone interact. energy: -0.269
local terms energy: -221.945599
where:
bonds (distance) C4'-P energy: -39.793
bonds (distance) P-C4' energy: -50.394
flat angles C4'-P-C4' energy: -56.987
flat angles P-C4'-P energy: -31.796
tors. eta vs tors. theta energy: -42.975
Dist. restrs. and SS energy: 5.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 81
Temperature: 1.028571
Total energy: -699.228352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.228352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.932594 (E_RNA)
where:
Base-Base interactions energy: -485.479
where: short stacking energy: -204.735
Base-Backbone interact. energy: -1.449
local terms energy: -214.004686
where:
bonds (distance) C4'-P energy: -37.158
bonds (distance) P-C4' energy: -48.008
flat angles C4'-P-C4' energy: -44.809
flat angles P-C4'-P energy: -33.627
tors. eta vs tors. theta energy: -50.401
Dist. restrs. and SS energy: 1.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 81
Temperature: 1.092857
Total energy: -639.449217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.449217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.626689 (E_RNA)
where:
Base-Base interactions energy: -434.390
where: short stacking energy: -191.226
Base-Backbone interact. energy: -2.055
local terms energy: -213.181337
where:
bonds (distance) C4'-P energy: -42.402
bonds (distance) P-C4' energy: -43.835
flat angles C4'-P-C4' energy: -49.683
flat angles P-C4'-P energy: -30.866
tors. eta vs tors. theta energy: -46.396
Dist. restrs. and SS energy: 10.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 81
Temperature: 1.157143
Total energy: -625.375893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.375893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.297077 (E_RNA)
where:
Base-Base interactions energy: -434.022
where: short stacking energy: -177.791
Base-Backbone interact. energy: -0.689
local terms energy: -191.586570
where:
bonds (distance) C4'-P energy: -41.619
bonds (distance) P-C4' energy: -50.600
flat angles C4'-P-C4' energy: -32.283
flat angles P-C4'-P energy: -26.609
tors. eta vs tors. theta energy: -40.475
Dist. restrs. and SS energy: 0.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 81
Temperature: 1.221429
Total energy: -544.841618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.841618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.137236 (E_RNA)
where:
Base-Base interactions energy: -370.346
where: short stacking energy: -170.344
Base-Backbone interact. energy: -0.595
local terms energy: -178.196061
where:
bonds (distance) C4'-P energy: -38.856
bonds (distance) P-C4' energy: -25.073
flat angles C4'-P-C4' energy: -47.044
flat angles P-C4'-P energy: -24.495
tors. eta vs tors. theta energy: -42.728
Dist. restrs. and SS energy: 4.296 (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: 5
=====================================
Write number: 81
Temperature: 1.285714
Total energy: -506.443489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.443489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.092888 (E_RNA)
where:
Base-Base interactions energy: -349.929
where: short stacking energy: -134.946
Base-Backbone interact. energy: 0.170
local terms energy: -157.333657
where:
bonds (distance) C4'-P energy: -43.077
bonds (distance) P-C4' energy: -37.660
flat angles C4'-P-C4' energy: -31.672
flat angles P-C4'-P energy: -20.178
tors. eta vs tors. theta energy: -24.746
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 81
Temperature: 1.350000
Total energy: -389.081179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.081179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.978128 (E_RNA)
where:
Base-Base interactions energy: -270.884
where: short stacking energy: -121.026
Base-Backbone interact. energy: -1.404
local terms energy: -126.690845
where:
bonds (distance) C4'-P energy: -39.676
bonds (distance) P-C4' energy: -42.513
flat angles C4'-P-C4' energy: -24.475
flat angles P-C4'-P energy: -8.271
tors. eta vs tors. theta energy: -11.756
Dist. restrs. and SS energy: 9.897 (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: 1
=====================================
Write number: 82
Temperature: 0.900000
Total energy: -788.471511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.471511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.662908 (E_RNA)
where:
Base-Base interactions energy: -561.879
where: short stacking energy: -241.904
Base-Backbone interact. energy: 0.571
local terms energy: -228.354215
where:
bonds (distance) C4'-P energy: -43.057
bonds (distance) P-C4' energy: -34.914
flat angles C4'-P-C4' energy: -51.497
flat angles P-C4'-P energy: -30.820
tors. eta vs tors. theta energy: -68.067
Dist. restrs. and SS energy: 1.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 82
Temperature: 0.964286
Total energy: -759.026610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.026610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.598512 (E_RNA)
where:
Base-Base interactions energy: -538.515
where: short stacking energy: -223.813
Base-Backbone interact. energy: 0.409
local terms energy: -226.492752
where:
bonds (distance) C4'-P energy: -45.626
bonds (distance) P-C4' energy: -45.460
flat angles C4'-P-C4' energy: -47.461
flat angles P-C4'-P energy: -37.457
tors. eta vs tors. theta energy: -50.490
Dist. restrs. and SS energy: 5.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 82
Temperature: 1.028571
Total energy: -667.876168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.876168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.615953 (E_RNA)
where:
Base-Base interactions energy: -461.875
where: short stacking energy: -204.049
Base-Backbone interact. energy: -0.121
local terms energy: -217.619886
where:
bonds (distance) C4'-P energy: -49.270
bonds (distance) P-C4' energy: -43.315
flat angles C4'-P-C4' energy: -43.270
flat angles P-C4'-P energy: -29.919
tors. eta vs tors. theta energy: -51.845
Dist. restrs. and SS energy: 11.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 82
Temperature: 1.092857
Total energy: -691.988977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.988977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.853856 (E_RNA)
where:
Base-Base interactions energy: -470.957
where: short stacking energy: -208.658
Base-Backbone interact. energy: -0.008
local terms energy: -223.889447
where:
bonds (distance) C4'-P energy: -46.359
bonds (distance) P-C4' energy: -45.897
flat angles C4'-P-C4' energy: -44.702
flat angles P-C4'-P energy: -36.448
tors. eta vs tors. theta energy: -50.484
Dist. restrs. and SS energy: 2.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 82
Temperature: 1.157143
Total energy: -615.520050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.520050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.850206 (E_RNA)
where:
Base-Base interactions energy: -431.008
where: short stacking energy: -177.808
Base-Backbone interact. energy: -0.924
local terms energy: -184.917971
where:
bonds (distance) C4'-P energy: -41.269
bonds (distance) P-C4' energy: -48.752
flat angles C4'-P-C4' energy: -33.614
flat angles P-C4'-P energy: -26.702
tors. eta vs tors. theta energy: -34.581
Dist. restrs. and SS energy: 1.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 82
Temperature: 1.221429
Total energy: -531.571622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.571622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.122736 (E_RNA)
where:
Base-Base interactions energy: -361.532
where: short stacking energy: -158.804
Base-Backbone interact. energy: -0.737
local terms energy: -170.854303
where:
bonds (distance) C4'-P energy: -34.732
bonds (distance) P-C4' energy: -39.543
flat angles C4'-P-C4' energy: -36.550
flat angles P-C4'-P energy: -19.619
tors. eta vs tors. theta energy: -40.410
Dist. restrs. and SS energy: 1.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 82
Temperature: 1.285714
Total energy: -512.656128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.656128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.173515 (E_RNA)
where:
Base-Base interactions energy: -348.585
where: short stacking energy: -156.062
Base-Backbone interact. energy: 1.315
local terms energy: -165.903148
where:
bonds (distance) C4'-P energy: -34.875
bonds (distance) P-C4' energy: -41.692
flat angles C4'-P-C4' energy: -36.771
flat angles P-C4'-P energy: -23.891
tors. eta vs tors. theta energy: -28.673
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 82
Temperature: 1.350000
Total energy: -402.536583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.536583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.985492 (E_RNA)
where:
Base-Base interactions energy: -263.164
where: short stacking energy: -119.382
Base-Backbone interact. energy: 6.345
local terms energy: -155.166364
where:
bonds (distance) C4'-P energy: -20.272
bonds (distance) P-C4' energy: -43.431
flat angles C4'-P-C4' energy: -34.866
flat angles P-C4'-P energy: -28.703
tors. eta vs tors. theta energy: -27.894
Dist. restrs. and SS energy: 9.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 83
Temperature: 0.900000
Total energy: -820.168450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.168450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.122608 (E_RNA)
where:
Base-Base interactions energy: -571.083
where: short stacking energy: -246.614
Base-Backbone interact. energy: -0.164
local terms energy: -249.876306
where:
bonds (distance) C4'-P energy: -46.403
bonds (distance) P-C4' energy: -49.599
flat angles C4'-P-C4' energy: -51.625
flat angles P-C4'-P energy: -34.463
tors. eta vs tors. theta energy: -67.787
Dist. restrs. and SS energy: 0.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 83
Temperature: 0.964286
Total energy: -747.737950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.737950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -754.045914 (E_RNA)
where:
Base-Base interactions energy: -532.231
where: short stacking energy: -204.178
Base-Backbone interact. energy: 0.039
local terms energy: -221.853391
where:
bonds (distance) C4'-P energy: -42.960
bonds (distance) P-C4' energy: -50.548
flat angles C4'-P-C4' energy: -45.168
flat angles P-C4'-P energy: -29.635
tors. eta vs tors. theta energy: -53.541
Dist. restrs. and SS energy: 6.308 (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: 4
=====================================
Write number: 83
Temperature: 1.028571
Total energy: -674.850001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.850001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.932314 (E_RNA)
where:
Base-Base interactions energy: -477.707
where: short stacking energy: -201.251
Base-Backbone interact. energy: -3.547
local terms energy: -205.677683
where:
bonds (distance) C4'-P energy: -40.844
bonds (distance) P-C4' energy: -46.083
flat angles C4'-P-C4' energy: -34.478
flat angles P-C4'-P energy: -35.087
tors. eta vs tors. theta energy: -49.185
Dist. restrs. and SS energy: 12.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 83
Temperature: 1.092857
Total energy: -685.790630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.790630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.135650 (E_RNA)
where:
Base-Base interactions energy: -490.594
where: short stacking energy: -207.402
Base-Backbone interact. energy: -0.909
local terms energy: -195.633446
where:
bonds (distance) C4'-P energy: -31.349
bonds (distance) P-C4' energy: -40.979
flat angles C4'-P-C4' energy: -45.993
flat angles P-C4'-P energy: -28.377
tors. eta vs tors. theta energy: -48.936
Dist. restrs. and SS energy: 1.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 83
Temperature: 1.157143
Total energy: -610.560791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.560791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.696945 (E_RNA)
where:
Base-Base interactions energy: -430.708
where: short stacking energy: -174.132
Base-Backbone interact. energy: -1.486
local terms energy: -179.503048
where:
bonds (distance) C4'-P energy: -42.938
bonds (distance) P-C4' energy: -44.568
flat angles C4'-P-C4' energy: -33.078
flat angles P-C4'-P energy: -17.006
tors. eta vs tors. theta energy: -41.913
Dist. restrs. and SS energy: 1.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 83
Temperature: 1.221429
Total energy: -526.775803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.775803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.883316 (E_RNA)
where:
Base-Base interactions energy: -360.304
where: short stacking energy: -148.188
Base-Backbone interact. energy: 4.033
local terms energy: -171.612643
where:
bonds (distance) C4'-P energy: -42.595
bonds (distance) P-C4' energy: -36.059
flat angles C4'-P-C4' energy: -42.245
flat angles P-C4'-P energy: -21.983
tors. eta vs tors. theta energy: -28.731
Dist. restrs. and SS energy: 1.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 83
Temperature: 1.285714
Total energy: -493.367991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.367991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.626565 (E_RNA)
where:
Base-Base interactions energy: -335.345
where: short stacking energy: -131.811
Base-Backbone interact. energy: -1.357
local terms energy: -162.924196
where:
bonds (distance) C4'-P energy: -43.820
bonds (distance) P-C4' energy: -44.926
flat angles C4'-P-C4' energy: -31.783
flat angles P-C4'-P energy: -20.437
tors. eta vs tors. theta energy: -21.958
Dist. restrs. and SS energy: 6.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 83
Temperature: 1.350000
Total energy: -442.260449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.260449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.849960 (E_RNA)
where:
Base-Base interactions energy: -300.856
where: short stacking energy: -137.379
Base-Backbone interact. energy: -0.568
local terms energy: -153.426504
where:
bonds (distance) C4'-P energy: -32.649
bonds (distance) P-C4' energy: -35.533
flat angles C4'-P-C4' energy: -39.644
flat angles P-C4'-P energy: -22.854
tors. eta vs tors. theta energy: -22.747
Dist. restrs. and SS energy: 12.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 84
Temperature: 0.900000
Total energy: -827.170383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.170383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.770011 (E_RNA)
where:
Base-Base interactions energy: -573.612
where: short stacking energy: -249.869
Base-Backbone interact. energy: -0.777
local terms energy: -253.380763
where:
bonds (distance) C4'-P energy: -44.652
bonds (distance) P-C4' energy: -48.871
flat angles C4'-P-C4' energy: -52.027
flat angles P-C4'-P energy: -37.693
tors. eta vs tors. theta energy: -70.138
Dist. restrs. and SS energy: 0.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 84
Temperature: 0.964286
Total energy: -750.792902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.792902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -756.975710 (E_RNA)
where:
Base-Base interactions energy: -531.616
where: short stacking energy: -211.570
Base-Backbone interact. energy: -0.642
local terms energy: -224.718442
where:
bonds (distance) C4'-P energy: -49.459
bonds (distance) P-C4' energy: -42.011
flat angles C4'-P-C4' energy: -47.521
flat angles P-C4'-P energy: -35.004
tors. eta vs tors. theta energy: -50.724
Dist. restrs. and SS energy: 6.183 (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: 4
=====================================
Write number: 84
Temperature: 1.028571
Total energy: -687.444490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.444490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.158991 (E_RNA)
where:
Base-Base interactions energy: -483.541
where: short stacking energy: -219.690
Base-Backbone interact. energy: 1.672
local terms energy: -215.289372
where:
bonds (distance) C4'-P energy: -43.017
bonds (distance) P-C4' energy: -41.138
flat angles C4'-P-C4' energy: -47.213
flat angles P-C4'-P energy: -29.190
tors. eta vs tors. theta energy: -54.732
Dist. restrs. and SS energy: 9.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 84
Temperature: 1.092857
Total energy: -668.827466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.827466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.399888 (E_RNA)
where:
Base-Base interactions energy: -466.321
where: short stacking energy: -191.037
Base-Backbone interact. energy: -0.141
local terms energy: -207.938383
where:
bonds (distance) C4'-P energy: -39.311
bonds (distance) P-C4' energy: -44.442
flat angles C4'-P-C4' energy: -49.886
flat angles P-C4'-P energy: -26.495
tors. eta vs tors. theta energy: -47.805
Dist. restrs. and SS energy: 5.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 84
Temperature: 1.157143
Total energy: -615.530181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.530181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.769558 (E_RNA)
where:
Base-Base interactions energy: -422.429
where: short stacking energy: -180.723
Base-Backbone interact. energy: -0.532
local terms energy: -192.808707
where:
bonds (distance) C4'-P energy: -32.539
bonds (distance) P-C4' energy: -47.602
flat angles C4'-P-C4' energy: -43.959
flat angles P-C4'-P energy: -18.867
tors. eta vs tors. theta energy: -49.842
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: 6, replica: 5
=====================================
Write number: 84
Temperature: 1.221429
Total energy: -566.901823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.901823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.698009 (E_RNA)
where:
Base-Base interactions energy: -401.636
where: short stacking energy: -160.893
Base-Backbone interact. energy: 0.608
local terms energy: -166.670888
where:
bonds (distance) C4'-P energy: -35.381
bonds (distance) P-C4' energy: -30.018
flat angles C4'-P-C4' energy: -47.715
flat angles P-C4'-P energy: -25.365
tors. eta vs tors. theta energy: -28.193
Dist. restrs. and SS energy: 0.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 84
Temperature: 1.285714
Total energy: -512.435180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.435180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.144429 (E_RNA)
where:
Base-Base interactions energy: -356.763
where: short stacking energy: -144.118
Base-Backbone interact. energy: 7.073
local terms energy: -171.454636
where:
bonds (distance) C4'-P energy: -35.687
bonds (distance) P-C4' energy: -50.238
flat angles C4'-P-C4' energy: -37.813
flat angles P-C4'-P energy: -19.146
tors. eta vs tors. theta energy: -28.571
Dist. restrs. and SS energy: 8.709 (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: 7
=====================================
Write number: 84
Temperature: 1.350000
Total energy: -413.024312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.024312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.305234 (E_RNA)
where:
Base-Base interactions energy: -286.939
where: short stacking energy: -122.698
Base-Backbone interact. energy: 0.487
local terms energy: -134.853032
where:
bonds (distance) C4'-P energy: -23.409
bonds (distance) P-C4' energy: -33.862
flat angles C4'-P-C4' energy: -37.214
flat angles P-C4'-P energy: -19.245
tors. eta vs tors. theta energy: -21.122
Dist. restrs. and SS energy: 8.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 85
Temperature: 0.900000
Total energy: -843.557500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.557500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.394317 (E_RNA)
where:
Base-Base interactions energy: -595.809
where: short stacking energy: -263.960
Base-Backbone interact. energy: -0.372
local terms energy: -248.212607
where:
bonds (distance) C4'-P energy: -50.010
bonds (distance) P-C4' energy: -31.736
flat angles C4'-P-C4' energy: -56.876
flat angles P-C4'-P energy: -38.515
tors. eta vs tors. theta energy: -71.076
Dist. restrs. and SS energy: 0.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 85
Temperature: 0.964286
Total energy: -763.213967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.213967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.476948 (E_RNA)
where:
Base-Base interactions energy: -552.338
where: short stacking energy: -217.068
Base-Backbone interact. energy: -0.488
local terms energy: -217.651083
where:
bonds (distance) C4'-P energy: -43.186
bonds (distance) P-C4' energy: -46.064
flat angles C4'-P-C4' energy: -43.660
flat angles P-C4'-P energy: -29.880
tors. eta vs tors. theta energy: -54.862
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: 3, replica: 4
=====================================
Write number: 85
Temperature: 1.028571
Total energy: -684.820164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.820164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.810602 (E_RNA)
where:
Base-Base interactions energy: -489.974
where: short stacking energy: -211.509
Base-Backbone interact. energy: 0.542
local terms energy: -204.379432
where:
bonds (distance) C4'-P energy: -39.407
bonds (distance) P-C4' energy: -40.813
flat angles C4'-P-C4' energy: -40.442
flat angles P-C4'-P energy: -30.346
tors. eta vs tors. theta energy: -53.370
Dist. restrs. and SS energy: 8.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 85
Temperature: 1.092857
Total energy: -670.098450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.098450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.459898 (E_RNA)
where:
Base-Base interactions energy: -477.143
where: short stacking energy: -195.441
Base-Backbone interact. energy: -0.403
local terms energy: -196.913838
where:
bonds (distance) C4'-P energy: -47.387
bonds (distance) P-C4' energy: -35.288
flat angles C4'-P-C4' energy: -47.759
flat angles P-C4'-P energy: -17.995
tors. eta vs tors. theta energy: -48.485
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: 5, replica: 2
=====================================
Write number: 85
Temperature: 1.157143
Total energy: -624.538616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.538616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.027600 (E_RNA)
where:
Base-Base interactions energy: -439.411
where: short stacking energy: -184.430
Base-Backbone interact. energy: -0.183
local terms energy: -186.434036
where:
bonds (distance) C4'-P energy: -29.860
bonds (distance) P-C4' energy: -43.139
flat angles C4'-P-C4' energy: -49.150
flat angles P-C4'-P energy: -19.718
tors. eta vs tors. theta energy: -44.566
Dist. restrs. and SS energy: 1.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 85
Temperature: 1.221429
Total energy: -568.081773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.081773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.027629 (E_RNA)
where:
Base-Base interactions energy: -384.855
where: short stacking energy: -160.562
Base-Backbone interact. energy: 3.855
local terms energy: -189.027530
where:
bonds (distance) C4'-P energy: -45.613
bonds (distance) P-C4' energy: -49.873
flat angles C4'-P-C4' energy: -44.338
flat angles P-C4'-P energy: -23.590
tors. eta vs tors. theta energy: -25.613
Dist. restrs. and SS energy: 1.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 85
Temperature: 1.285714
Total energy: -549.674640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.674640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.351328 (E_RNA)
where:
Base-Base interactions energy: -382.625
where: short stacking energy: -163.646
Base-Backbone interact. energy: -0.586
local terms energy: -168.140330
where:
bonds (distance) C4'-P energy: -35.602
bonds (distance) P-C4' energy: -31.776
flat angles C4'-P-C4' energy: -37.881
flat angles P-C4'-P energy: -25.974
tors. eta vs tors. theta energy: -36.908
Dist. restrs. and SS energy: 1.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 85
Temperature: 1.350000
Total energy: -443.645078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.645078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.978696 (E_RNA)
where:
Base-Base interactions energy: -292.523
where: short stacking energy: -125.632
Base-Backbone interact. energy: -1.676
local terms energy: -159.239572
where:
bonds (distance) C4'-P energy: -30.360
bonds (distance) P-C4' energy: -43.272
flat angles C4'-P-C4' energy: -37.594
flat angles P-C4'-P energy: -25.698
tors. eta vs tors. theta energy: -22.315
Dist. restrs. and SS energy: 9.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 86
Temperature: 0.900000
Total energy: -849.760559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.760559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.686669 (E_RNA)
where:
Base-Base interactions energy: -597.767
where: short stacking energy: -257.706
Base-Backbone interact. energy: -0.248
local terms energy: -252.671228
where:
bonds (distance) C4'-P energy: -50.783
bonds (distance) P-C4' energy: -48.977
flat angles C4'-P-C4' energy: -53.013
flat angles P-C4'-P energy: -33.395
tors. eta vs tors. theta energy: -66.504
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: 2, replica: 3
=====================================
Write number: 86
Temperature: 0.964286
Total energy: -764.004869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.004869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.246949 (E_RNA)
where:
Base-Base interactions energy: -551.627
where: short stacking energy: -227.658
Base-Backbone interact. energy: -1.112
local terms energy: -217.508192
where:
bonds (distance) C4'-P energy: -47.273
bonds (distance) P-C4' energy: -38.453
flat angles C4'-P-C4' energy: -48.751
flat angles P-C4'-P energy: -31.338
tors. eta vs tors. theta energy: -51.695
Dist. restrs. and SS energy: 6.242 (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: 8
=====================================
Write number: 86
Temperature: 1.028571
Total energy: -674.818117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.818117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.418431 (E_RNA)
where:
Base-Base interactions energy: -464.289
where: short stacking energy: -191.343
Base-Backbone interact. energy: -0.952
local terms energy: -214.178018
where:
bonds (distance) C4'-P energy: -47.150
bonds (distance) P-C4' energy: -50.034
flat angles C4'-P-C4' energy: -46.354
flat angles P-C4'-P energy: -23.555
tors. eta vs tors. theta energy: -47.085
Dist. restrs. and SS energy: 4.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 86
Temperature: 1.092857
Total energy: -677.406448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.406448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.391702 (E_RNA)
where:
Base-Base interactions energy: -476.305
where: short stacking energy: -192.483
Base-Backbone interact. energy: -1.200
local terms energy: -210.886855
where:
bonds (distance) C4'-P energy: -41.597
bonds (distance) P-C4' energy: -48.624
flat angles C4'-P-C4' energy: -43.252
flat angles P-C4'-P energy: -26.824
tors. eta vs tors. theta energy: -50.589
Dist. restrs. and SS energy: 10.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 86
Temperature: 1.157143
Total energy: -599.840946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.840946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.407119 (E_RNA)
where:
Base-Base interactions energy: -413.015
where: short stacking energy: -173.410
Base-Backbone interact. energy: -0.386
local terms energy: -188.006010
where:
bonds (distance) C4'-P energy: -35.067
bonds (distance) P-C4' energy: -34.907
flat angles C4'-P-C4' energy: -47.557
flat angles P-C4'-P energy: -27.700
tors. eta vs tors. theta energy: -42.775
Dist. restrs. and SS energy: 1.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 86
Temperature: 1.221429
Total energy: -535.886047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.886047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.597729 (E_RNA)
where:
Base-Base interactions energy: -373.050
where: short stacking energy: -168.799
Base-Backbone interact. energy: -1.205
local terms energy: -163.342966
where:
bonds (distance) C4'-P energy: -33.019
bonds (distance) P-C4' energy: -34.723
flat angles C4'-P-C4' energy: -44.171
flat angles P-C4'-P energy: -23.717
tors. eta vs tors. theta energy: -27.713
Dist. restrs. and SS energy: 1.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 86
Temperature: 1.285714
Total energy: -521.527565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.527565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.068566 (E_RNA)
where:
Base-Base interactions energy: -354.426
where: short stacking energy: -166.215
Base-Backbone interact. energy: 1.752
local terms energy: -172.395259
where:
bonds (distance) C4'-P energy: -35.579
bonds (distance) P-C4' energy: -35.382
flat angles C4'-P-C4' energy: -42.897
flat angles P-C4'-P energy: -21.165
tors. eta vs tors. theta energy: -37.372
Dist. restrs. and SS energy: 3.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 86
Temperature: 1.350000
Total energy: -449.282613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.282613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.744846 (E_RNA)
where:
Base-Base interactions energy: -287.467
where: short stacking energy: -121.994
Base-Backbone interact. energy: -2.421
local terms energy: -167.856407
where:
bonds (distance) C4'-P energy: -29.799
bonds (distance) P-C4' energy: -48.893
flat angles C4'-P-C4' energy: -30.050
flat angles P-C4'-P energy: -27.300
tors. eta vs tors. theta energy: -31.814
Dist. restrs. and SS energy: 8.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 87
Temperature: 0.900000
Total energy: -831.454545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.454545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.302396 (E_RNA)
where:
Base-Base interactions energy: -577.251
where: short stacking energy: -250.495
Base-Backbone interact. energy: -0.272
local terms energy: -254.780162
where:
bonds (distance) C4'-P energy: -40.010
bonds (distance) P-C4' energy: -53.035
flat angles C4'-P-C4' energy: -54.728
flat angles P-C4'-P energy: -39.026
tors. eta vs tors. theta energy: -67.981
Dist. restrs. and SS energy: 0.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 87
Temperature: 0.964286
Total energy: -752.147867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.147867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.061740 (E_RNA)
where:
Base-Base interactions energy: -526.539
where: short stacking energy: -218.380
Base-Backbone interact. energy: 0.881
local terms energy: -233.403956
where:
bonds (distance) C4'-P energy: -46.523
bonds (distance) P-C4' energy: -50.444
flat angles C4'-P-C4' energy: -50.618
flat angles P-C4'-P energy: -32.330
tors. eta vs tors. theta energy: -53.489
Dist. restrs. and SS energy: 6.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 87
Temperature: 1.028571
Total energy: -689.089833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.089833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.184952 (E_RNA)
where:
Base-Base interactions energy: -454.933
where: short stacking energy: -204.471
Base-Backbone interact. energy: -0.370
local terms energy: -237.881509
where:
bonds (distance) C4'-P energy: -51.008
bonds (distance) P-C4' energy: -46.665
flat angles C4'-P-C4' energy: -54.932
flat angles P-C4'-P energy: -39.614
tors. eta vs tors. theta energy: -45.662
Dist. restrs. and SS energy: 4.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 87
Temperature: 1.092857
Total energy: -680.030770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.030770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.285549 (E_RNA)
where:
Base-Base interactions energy: -462.577
where: short stacking energy: -203.913
Base-Backbone interact. energy: -1.192
local terms energy: -224.515972
where:
bonds (distance) C4'-P energy: -48.078
bonds (distance) P-C4' energy: -45.648
flat angles C4'-P-C4' energy: -53.383
flat angles P-C4'-P energy: -23.556
tors. eta vs tors. theta energy: -53.850
Dist. restrs. and SS energy: 8.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 87
Temperature: 1.157143
Total energy: -603.940876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.940876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.973094 (E_RNA)
where:
Base-Base interactions energy: -417.648
where: short stacking energy: -177.726
Base-Backbone interact. energy: -1.009
local terms energy: -186.316321
where:
bonds (distance) C4'-P energy: -42.391
bonds (distance) P-C4' energy: -40.654
flat angles C4'-P-C4' energy: -40.846
flat angles P-C4'-P energy: -20.938
tors. eta vs tors. theta energy: -41.487
Dist. restrs. and SS energy: 1.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 87
Temperature: 1.221429
Total energy: -575.935068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.935068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.357186 (E_RNA)
where:
Base-Base interactions energy: -392.444
where: short stacking energy: -178.643
Base-Backbone interact. energy: 0.082
local terms energy: -187.995600
where:
bonds (distance) C4'-P energy: -23.009
bonds (distance) P-C4' energy: -47.306
flat angles C4'-P-C4' energy: -46.921
flat angles P-C4'-P energy: -28.515
tors. eta vs tors. theta energy: -42.245
Dist. restrs. and SS energy: 4.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 87
Temperature: 1.285714
Total energy: -543.391718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.391718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.225733 (E_RNA)
where:
Base-Base interactions energy: -383.360
where: short stacking energy: -161.222
Base-Backbone interact. energy: -1.377
local terms energy: -161.488642
where:
bonds (distance) C4'-P energy: -30.632
bonds (distance) P-C4' energy: -40.518
flat angles C4'-P-C4' energy: -34.107
flat angles P-C4'-P energy: -18.743
tors. eta vs tors. theta energy: -37.489
Dist. restrs. and SS energy: 2.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 87
Temperature: 1.350000
Total energy: -420.413328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.413328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.907634 (E_RNA)
where:
Base-Base interactions energy: -281.990
where: short stacking energy: -126.577
Base-Backbone interact. energy: -0.151
local terms energy: -155.766624
where:
bonds (distance) C4'-P energy: -36.257
bonds (distance) P-C4' energy: -40.932
flat angles C4'-P-C4' energy: -27.109
flat angles P-C4'-P energy: -23.201
tors. eta vs tors. theta energy: -28.268
Dist. restrs. and SS energy: 17.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 88
Temperature: 0.900000
Total energy: -816.988309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.988309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.744514 (E_RNA)
where:
Base-Base interactions energy: -564.221
where: short stacking energy: -248.434
Base-Backbone interact. energy: 0.531
local terms energy: -254.054971
where:
bonds (distance) C4'-P energy: -44.700
bonds (distance) P-C4' energy: -50.386
flat angles C4'-P-C4' energy: -51.098
flat angles P-C4'-P energy: -39.257
tors. eta vs tors. theta energy: -68.613
Dist. restrs. and SS energy: 0.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 88
Temperature: 0.964286
Total energy: -762.793844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.793844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.977175 (E_RNA)
where:
Base-Base interactions energy: -548.273
where: short stacking energy: -214.303
Base-Backbone interact. energy: -2.241
local terms energy: -217.463639
where:
bonds (distance) C4'-P energy: -38.458
bonds (distance) P-C4' energy: -46.173
flat angles C4'-P-C4' energy: -49.883
flat angles P-C4'-P energy: -36.017
tors. eta vs tors. theta energy: -46.932
Dist. restrs. and SS energy: 5.183 (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: 88
Temperature: 1.028571
Total energy: -694.378973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.378973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.194341 (E_RNA)
where:
Base-Base interactions energy: -478.594
where: short stacking energy: -208.671
Base-Backbone interact. energy: -0.756
local terms energy: -216.844507
where:
bonds (distance) C4'-P energy: -39.312
bonds (distance) P-C4' energy: -49.505
flat angles C4'-P-C4' energy: -49.973
flat angles P-C4'-P energy: -27.626
tors. eta vs tors. theta energy: -50.428
Dist. restrs. and SS energy: 1.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 88
Temperature: 1.092857
Total energy: -697.877302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.877302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.188468 (E_RNA)
where:
Base-Base interactions energy: -477.803
where: short stacking energy: -206.046
Base-Backbone interact. energy: -1.778
local terms energy: -227.608389
where:
bonds (distance) C4'-P energy: -37.218
bonds (distance) P-C4' energy: -52.507
flat angles C4'-P-C4' energy: -49.185
flat angles P-C4'-P energy: -29.871
tors. eta vs tors. theta energy: -58.827
Dist. restrs. and SS energy: 9.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 88
Temperature: 1.157143
Total energy: -634.744042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.744042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.766946 (E_RNA)
where:
Base-Base interactions energy: -433.820
where: short stacking energy: -185.370
Base-Backbone interact. energy: 1.113
local terms energy: -203.059826
where:
bonds (distance) C4'-P energy: -27.495
bonds (distance) P-C4' energy: -48.871
flat angles C4'-P-C4' energy: -50.765
flat angles P-C4'-P energy: -34.450
tors. eta vs tors. theta energy: -41.480
Dist. restrs. and SS energy: 1.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 88
Temperature: 1.221429
Total energy: -550.637788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.637788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.695672 (E_RNA)
where:
Base-Base interactions energy: -380.161
where: short stacking energy: -164.993
Base-Backbone interact. energy: 0.421
local terms energy: -176.955542
where:
bonds (distance) C4'-P energy: -38.015
bonds (distance) P-C4' energy: -43.573
flat angles C4'-P-C4' energy: -36.608
flat angles P-C4'-P energy: -24.831
tors. eta vs tors. theta energy: -33.929
Dist. restrs. and SS energy: 6.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 88
Temperature: 1.285714
Total energy: -543.065382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.065382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.093650 (E_RNA)
where:
Base-Base interactions energy: -380.451
where: short stacking energy: -151.285
Base-Backbone interact. energy: 3.247
local terms energy: -166.889533
where:
bonds (distance) C4'-P energy: -33.245
bonds (distance) P-C4' energy: -42.970
flat angles C4'-P-C4' energy: -41.353
flat angles P-C4'-P energy: -26.052
tors. eta vs tors. theta energy: -23.270
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: 7
=====================================
Write number: 88
Temperature: 1.350000
Total energy: -445.255347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.255347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.996440 (E_RNA)
where:
Base-Base interactions energy: -296.773
where: short stacking energy: -136.675
Base-Backbone interact. energy: -1.433
local terms energy: -160.790028
where:
bonds (distance) C4'-P energy: -37.652
bonds (distance) P-C4' energy: -41.575
flat angles C4'-P-C4' energy: -38.299
flat angles P-C4'-P energy: -19.035
tors. eta vs tors. theta energy: -24.230
Dist. restrs. and SS energy: 13.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 89
Temperature: 0.900000
Total energy: -817.605936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.605936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.144976 (E_RNA)
where:
Base-Base interactions energy: -561.137
where: short stacking energy: -244.459
Base-Backbone interact. energy: -0.669
local terms energy: -256.339109
where:
bonds (distance) C4'-P energy: -44.731
bonds (distance) P-C4' energy: -49.913
flat angles C4'-P-C4' energy: -49.648
flat angles P-C4'-P energy: -42.391
tors. eta vs tors. theta energy: -69.657
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: 2, replica: 3
=====================================
Write number: 89
Temperature: 0.964286
Total energy: -753.193207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.193207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.283180 (E_RNA)
where:
Base-Base interactions energy: -527.883
where: short stacking energy: -205.877
Base-Backbone interact. energy: -0.484
local terms energy: -230.916268
where:
bonds (distance) C4'-P energy: -48.888
bonds (distance) P-C4' energy: -44.261
flat angles C4'-P-C4' energy: -44.479
flat angles P-C4'-P energy: -38.806
tors. eta vs tors. theta energy: -54.482
Dist. restrs. and SS energy: 6.090 (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: 8
=====================================
Write number: 89
Temperature: 1.028571
Total energy: -679.281257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.281257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.525854 (E_RNA)
where:
Base-Base interactions energy: -474.742
where: short stacking energy: -199.201
Base-Backbone interact. energy: 0.520
local terms energy: -207.304356
where:
bonds (distance) C4'-P energy: -42.268
bonds (distance) P-C4' energy: -49.446
flat angles C4'-P-C4' energy: -41.322
flat angles P-C4'-P energy: -30.409
tors. eta vs tors. theta energy: -43.859
Dist. restrs. and SS energy: 2.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 89
Temperature: 1.092857
Total energy: -678.956453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.956453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.962682 (E_RNA)
where:
Base-Base interactions energy: -470.768
where: short stacking energy: -213.736
Base-Backbone interact. energy: 1.529
local terms energy: -219.723248
where:
bonds (distance) C4'-P energy: -41.755
bonds (distance) P-C4' energy: -46.860
flat angles C4'-P-C4' energy: -42.087
flat angles P-C4'-P energy: -28.925
tors. eta vs tors. theta energy: -60.096
Dist. restrs. and SS energy: 10.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 89
Temperature: 1.157143
Total energy: -611.839751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.839751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.750959 (E_RNA)
where:
Base-Base interactions energy: -429.364
where: short stacking energy: -179.932
Base-Backbone interact. energy: -0.373
local terms energy: -183.014414
where:
bonds (distance) C4'-P energy: -39.319
bonds (distance) P-C4' energy: -36.516
flat angles C4'-P-C4' energy: -44.088
flat angles P-C4'-P energy: -23.419
tors. eta vs tors. theta energy: -39.672
Dist. restrs. and SS energy: 0.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 89
Temperature: 1.221429
Total energy: -529.790831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.790831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.018411 (E_RNA)
where:
Base-Base interactions energy: -369.212
where: short stacking energy: -143.968
Base-Backbone interact. energy: 9.607
local terms energy: -172.413145
where:
bonds (distance) C4'-P energy: -35.964
bonds (distance) P-C4' energy: -33.050
flat angles C4'-P-C4' energy: -44.177
flat angles P-C4'-P energy: -23.541
tors. eta vs tors. theta energy: -35.682
Dist. restrs. and SS energy: 2.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 89
Temperature: 1.285714
Total energy: -515.459496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.459496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.340321 (E_RNA)
where:
Base-Base interactions energy: -346.254
where: short stacking energy: -153.194
Base-Backbone interact. energy: -2.322
local terms energy: -171.764494
where:
bonds (distance) C4'-P energy: -36.756
bonds (distance) P-C4' energy: -37.899
flat angles C4'-P-C4' energy: -35.181
flat angles P-C4'-P energy: -22.528
tors. eta vs tors. theta energy: -39.400
Dist. restrs. and SS energy: 4.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 89
Temperature: 1.350000
Total energy: -462.288379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.288379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.672516 (E_RNA)
where:
Base-Base interactions energy: -306.146
where: short stacking energy: -140.350
Base-Backbone interact. energy: -1.831
local terms energy: -165.695171
where:
bonds (distance) C4'-P energy: -38.480
bonds (distance) P-C4' energy: -38.990
flat angles C4'-P-C4' energy: -40.298
flat angles P-C4'-P energy: -20.639
tors. eta vs tors. theta energy: -27.289
Dist. restrs. and SS energy: 11.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 90
Temperature: 0.900000
Total energy: -813.988432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.988432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.610099 (E_RNA)
where:
Base-Base interactions energy: -558.794
where: short stacking energy: -251.084
Base-Backbone interact. energy: -0.121
local terms energy: -255.694237
where:
bonds (distance) C4'-P energy: -42.571
bonds (distance) P-C4' energy: -50.599
flat angles C4'-P-C4' energy: -54.464
flat angles P-C4'-P energy: -40.245
tors. eta vs tors. theta energy: -67.816
Dist. restrs. and SS energy: 0.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 90
Temperature: 0.964286
Total energy: -765.583709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.583709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.646153 (E_RNA)
where:
Base-Base interactions energy: -537.967
where: short stacking energy: -227.681
Base-Backbone interact. energy: -0.868
local terms energy: -231.810783
where:
bonds (distance) C4'-P energy: -38.511
bonds (distance) P-C4' energy: -51.179
flat angles C4'-P-C4' energy: -52.159
flat angles P-C4'-P energy: -37.841
tors. eta vs tors. theta energy: -52.120
Dist. restrs. and SS energy: 5.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 90
Temperature: 1.028571
Total energy: -686.688724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.688724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.597025 (E_RNA)
where:
Base-Base interactions energy: -468.465
where: short stacking energy: -211.684
Base-Backbone interact. energy: -1.482
local terms energy: -225.650127
where:
bonds (distance) C4'-P energy: -40.512
bonds (distance) P-C4' energy: -50.524
flat angles C4'-P-C4' energy: -50.732
flat angles P-C4'-P energy: -30.765
tors. eta vs tors. theta energy: -53.117
Dist. restrs. and SS energy: 8.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 90
Temperature: 1.092857
Total energy: -648.660507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.660507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.751075 (E_RNA)
where:
Base-Base interactions energy: -448.319
where: short stacking energy: -177.686
Base-Backbone interact. energy: 0.681
local terms energy: -204.112355
where:
bonds (distance) C4'-P energy: -47.295
bonds (distance) P-C4' energy: -50.617
flat angles C4'-P-C4' energy: -32.794
flat angles P-C4'-P energy: -36.177
tors. eta vs tors. theta energy: -37.229
Dist. restrs. and SS energy: 3.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 90
Temperature: 1.157143
Total energy: -620.397690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.397690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.594050 (E_RNA)
where:
Base-Base interactions energy: -421.554
where: short stacking energy: -182.393
Base-Backbone interact. energy: 0.223
local terms energy: -200.262587
where:
bonds (distance) C4'-P energy: -37.383
bonds (distance) P-C4' energy: -51.570
flat angles C4'-P-C4' energy: -44.372
flat angles P-C4'-P energy: -23.697
tors. eta vs tors. theta energy: -43.241
Dist. restrs. and SS energy: 1.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 90
Temperature: 1.221429
Total energy: -549.317990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.317990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.431374 (E_RNA)
where:
Base-Base interactions energy: -389.091
where: short stacking energy: -169.216
Base-Backbone interact. energy: 9.383
local terms energy: -170.723813
where:
bonds (distance) C4'-P energy: -37.238
bonds (distance) P-C4' energy: -34.915
flat angles C4'-P-C4' energy: -37.725
flat angles P-C4'-P energy: -31.841
tors. eta vs tors. theta energy: -29.005
Dist. restrs. and SS energy: 1.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 90
Temperature: 1.285714
Total energy: -519.325105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.325105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.258937 (E_RNA)
where:
Base-Base interactions energy: -352.842
where: short stacking energy: -148.676
Base-Backbone interact. energy: -1.033
local terms energy: -172.383465
where:
bonds (distance) C4'-P energy: -40.963
bonds (distance) P-C4' energy: -38.098
flat angles C4'-P-C4' energy: -37.793
flat angles P-C4'-P energy: -23.435
tors. eta vs tors. theta energy: -32.094
Dist. restrs. and SS energy: 6.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 90
Temperature: 1.350000
Total energy: -436.337548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.337548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.266214 (E_RNA)
where:
Base-Base interactions energy: -276.395
where: short stacking energy: -120.187
Base-Backbone interact. energy: -2.247
local terms energy: -166.624933
where:
bonds (distance) C4'-P energy: -37.659
bonds (distance) P-C4' energy: -45.182
flat angles C4'-P-C4' energy: -43.311
flat angles P-C4'-P energy: -15.944
tors. eta vs tors. theta energy: -24.529
Dist. restrs. and SS energy: 8.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 91
Temperature: 0.900000
Total energy: -802.355609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.355609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.393017 (E_RNA)
where:
Base-Base interactions energy: -545.160
where: short stacking energy: -253.621
Base-Backbone interact. energy: -0.777
local terms energy: -257.456350
where:
bonds (distance) C4'-P energy: -46.928
bonds (distance) P-C4' energy: -48.878
flat angles C4'-P-C4' energy: -52.524
flat angles P-C4'-P energy: -36.940
tors. eta vs tors. theta energy: -72.186
Dist. restrs. and SS energy: 1.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 91
Temperature: 0.964286
Total energy: -781.113550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.113550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.896685 (E_RNA)
where:
Base-Base interactions energy: -547.787
where: short stacking energy: -228.934
Base-Backbone interact. energy: -0.476
local terms energy: -236.633635
where:
bonds (distance) C4'-P energy: -43.690
bonds (distance) P-C4' energy: -45.805
flat angles C4'-P-C4' energy: -52.791
flat angles P-C4'-P energy: -38.966
tors. eta vs tors. theta energy: -55.382
Dist. restrs. and SS energy: 3.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 91
Temperature: 1.028571
Total energy: -684.252208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.252208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.554075 (E_RNA)
where:
Base-Base interactions energy: -458.290
where: short stacking energy: -221.786
Base-Backbone interact. energy: -1.300
local terms energy: -233.964118
where:
bonds (distance) C4'-P energy: -52.215
bonds (distance) P-C4' energy: -43.760
flat angles C4'-P-C4' energy: -49.748
flat angles P-C4'-P energy: -31.894
tors. eta vs tors. theta energy: -56.347
Dist. restrs. and SS energy: 9.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 91
Temperature: 1.092857
Total energy: -652.995773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.995773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.349797 (E_RNA)
where:
Base-Base interactions energy: -477.614
where: short stacking energy: -197.680
Base-Backbone interact. energy: 0.297
local terms energy: -180.032813
where:
bonds (distance) C4'-P energy: -34.190
bonds (distance) P-C4' energy: -32.451
flat angles C4'-P-C4' energy: -38.466
flat angles P-C4'-P energy: -29.532
tors. eta vs tors. theta energy: -45.394
Dist. restrs. and SS energy: 4.354 (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: 2
=====================================
Write number: 91
Temperature: 1.157143
Total energy: -629.790490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.790490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.017790 (E_RNA)
where:
Base-Base interactions energy: -428.493
where: short stacking energy: -191.645
Base-Backbone interact. energy: 0.268
local terms energy: -202.792845
where:
bonds (distance) C4'-P energy: -47.686
bonds (distance) P-C4' energy: -28.982
flat angles C4'-P-C4' energy: -44.833
flat angles P-C4'-P energy: -31.421
tors. eta vs tors. theta energy: -49.871
Dist. restrs. and SS energy: 1.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 91
Temperature: 1.221429
Total energy: -527.803888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.803888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.624036 (E_RNA)
where:
Base-Base interactions energy: -381.338
where: short stacking energy: -148.610
Base-Backbone interact. energy: 2.360
local terms energy: -150.645270
where:
bonds (distance) C4'-P energy: -43.449
bonds (distance) P-C4' energy: -28.939
flat angles C4'-P-C4' energy: -33.089
flat angles P-C4'-P energy: -16.078
tors. eta vs tors. theta energy: -29.090
Dist. restrs. and SS energy: 1.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 91
Temperature: 1.285714
Total energy: -510.030264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.030264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.430515 (E_RNA)
where:
Base-Base interactions energy: -348.242
where: short stacking energy: -128.626
Base-Backbone interact. energy: -1.477
local terms energy: -164.710540
where:
bonds (distance) C4'-P energy: -29.738
bonds (distance) P-C4' energy: -41.943
flat angles C4'-P-C4' energy: -42.117
flat angles P-C4'-P energy: -29.047
tors. eta vs tors. theta energy: -21.865
Dist. restrs. and SS energy: 4.400 (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: 7
=====================================
Write number: 91
Temperature: 1.350000
Total energy: -418.287446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.287446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.006014 (E_RNA)
where:
Base-Base interactions energy: -260.340
where: short stacking energy: -119.130
Base-Backbone interact. energy: 0.692
local terms energy: -171.357530
where:
bonds (distance) C4'-P energy: -41.057
bonds (distance) P-C4' energy: -44.096
flat angles C4'-P-C4' energy: -38.899
flat angles P-C4'-P energy: -24.228
tors. eta vs tors. theta energy: -23.077
Dist. restrs. and SS energy: 12.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 92
Temperature: 0.900000
Total energy: -793.858332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.858332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.011051 (E_RNA)
where:
Base-Base interactions energy: -555.676
where: short stacking energy: -230.397
Base-Backbone interact. energy: -1.232
local terms energy: -241.102399
where:
bonds (distance) C4'-P energy: -48.311
bonds (distance) P-C4' energy: -49.366
flat angles C4'-P-C4' energy: -55.207
flat angles P-C4'-P energy: -32.138
tors. eta vs tors. theta energy: -56.080
Dist. restrs. and SS energy: 4.153 (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: 1
=====================================
Write number: 92
Temperature: 0.964286
Total energy: -790.460642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.460642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.208938 (E_RNA)
where:
Base-Base interactions energy: -542.158
where: short stacking energy: -244.362
Base-Backbone interact. energy: -0.895
local terms energy: -248.156173
where:
bonds (distance) C4'-P energy: -48.316
bonds (distance) P-C4' energy: -45.327
flat angles C4'-P-C4' energy: -51.099
flat angles P-C4'-P energy: -37.619
tors. eta vs tors. theta energy: -65.795
Dist. restrs. and SS energy: 0.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 92
Temperature: 1.028571
Total energy: -674.601741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.601741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.240157 (E_RNA)
where:
Base-Base interactions energy: -461.969
where: short stacking energy: -185.356
Base-Backbone interact. energy: 0.098
local terms energy: -215.368939
where:
bonds (distance) C4'-P energy: -42.161
bonds (distance) P-C4' energy: -45.915
flat angles C4'-P-C4' energy: -48.182
flat angles P-C4'-P energy: -32.066
tors. eta vs tors. theta energy: -47.046
Dist. restrs. and SS energy: 2.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 92
Temperature: 1.092857
Total energy: -648.118980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.118980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.251857 (E_RNA)
where:
Base-Base interactions energy: -453.903
where: short stacking energy: -194.188
Base-Backbone interact. energy: -2.145
local terms energy: -202.203560
where:
bonds (distance) C4'-P energy: -36.721
bonds (distance) P-C4' energy: -50.617
flat angles C4'-P-C4' energy: -38.469
flat angles P-C4'-P energy: -33.471
tors. eta vs tors. theta energy: -42.926
Dist. restrs. and SS energy: 10.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 92
Temperature: 1.157143
Total energy: -639.049428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.049428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.825722 (E_RNA)
where:
Base-Base interactions energy: -449.525
where: short stacking energy: -201.427
Base-Backbone interact. energy: -0.811
local terms energy: -189.489676
where:
bonds (distance) C4'-P energy: -23.277
bonds (distance) P-C4' energy: -39.171
flat angles C4'-P-C4' energy: -45.789
flat angles P-C4'-P energy: -33.796
tors. eta vs tors. theta energy: -47.457
Dist. restrs. and SS energy: 0.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 92
Temperature: 1.221429
Total energy: -561.512270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.512270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.325375 (E_RNA)
where:
Base-Base interactions energy: -399.843
where: short stacking energy: -170.945
Base-Backbone interact. energy: 6.233
local terms energy: -170.714776
where:
bonds (distance) C4'-P energy: -37.220
bonds (distance) P-C4' energy: -41.510
flat angles C4'-P-C4' energy: -39.558
flat angles P-C4'-P energy: -19.095
tors. eta vs tors. theta energy: -33.332
Dist. restrs. and SS energy: 2.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 92
Temperature: 1.285714
Total energy: -537.618100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.618100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.839184 (E_RNA)
where:
Base-Base interactions energy: -373.794
where: short stacking energy: -155.959
Base-Backbone interact. energy: 0.227
local terms energy: -169.272345
where:
bonds (distance) C4'-P energy: -31.690
bonds (distance) P-C4' energy: -33.447
flat angles C4'-P-C4' energy: -42.883
flat angles P-C4'-P energy: -33.613
tors. eta vs tors. theta energy: -27.639
Dist. restrs. and SS energy: 5.221 (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: 92
Temperature: 1.350000
Total energy: -414.680152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.680152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.010812 (E_RNA)
where:
Base-Base interactions energy: -269.485
where: short stacking energy: -115.221
Base-Backbone interact. energy: 3.238
local terms energy: -159.764598
where:
bonds (distance) C4'-P energy: -31.539
bonds (distance) P-C4' energy: -42.494
flat angles C4'-P-C4' energy: -41.537
flat angles P-C4'-P energy: -24.743
tors. eta vs tors. theta energy: -19.452
Dist. restrs. and SS energy: 11.331 (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: 3
=====================================
Write number: 93
Temperature: 0.900000
Total energy: -784.273836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.273836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.701322 (E_RNA)
where:
Base-Base interactions energy: -545.524
where: short stacking energy: -235.321
Base-Backbone interact. energy: -0.508
local terms energy: -243.669385
where:
bonds (distance) C4'-P energy: -43.620
bonds (distance) P-C4' energy: -49.077
flat angles C4'-P-C4' energy: -54.611
flat angles P-C4'-P energy: -38.813
tors. eta vs tors. theta energy: -57.549
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: 2, replica: 1
=====================================
Write number: 93
Temperature: 0.964286
Total energy: -798.200490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.200490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.225464 (E_RNA)
where:
Base-Base interactions energy: -546.154
where: short stacking energy: -243.735
Base-Backbone interact. energy: 1.075
local terms energy: -254.146544
where:
bonds (distance) C4'-P energy: -46.226
bonds (distance) P-C4' energy: -49.432
flat angles C4'-P-C4' energy: -49.582
flat angles P-C4'-P energy: -44.633
tors. eta vs tors. theta energy: -64.274
Dist. restrs. and SS energy: 1.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 93
Temperature: 1.028571
Total energy: -683.647788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.647788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.512600 (E_RNA)
where:
Base-Base interactions energy: -476.100
where: short stacking energy: -206.932
Base-Backbone interact. energy: -0.774
local terms energy: -209.638671
where:
bonds (distance) C4'-P energy: -39.475
bonds (distance) P-C4' energy: -45.664
flat angles C4'-P-C4' energy: -41.130
flat angles P-C4'-P energy: -36.785
tors. eta vs tors. theta energy: -46.584
Dist. restrs. and SS energy: 2.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 93
Temperature: 1.092857
Total energy: -642.241689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.241689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.219426 (E_RNA)
where:
Base-Base interactions energy: -439.771
where: short stacking energy: -185.558
Base-Backbone interact. energy: -0.004
local terms energy: -203.444731
where:
bonds (distance) C4'-P energy: -43.215
bonds (distance) P-C4' energy: -43.546
flat angles C4'-P-C4' energy: -41.725
flat angles P-C4'-P energy: -32.174
tors. eta vs tors. theta energy: -42.785
Dist. restrs. and SS energy: 0.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 93
Temperature: 1.157143
Total energy: -622.225666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.225666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.321313 (E_RNA)
where:
Base-Base interactions energy: -448.424
where: short stacking energy: -201.642
Base-Backbone interact. energy: -1.578
local terms energy: -182.319302
where:
bonds (distance) C4'-P energy: -31.564
bonds (distance) P-C4' energy: -35.120
flat angles C4'-P-C4' energy: -37.404
flat angles P-C4'-P energy: -28.853
tors. eta vs tors. theta energy: -49.378
Dist. restrs. and SS energy: 10.096 (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: 93
Temperature: 1.221429
Total energy: -532.790826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.790826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.152719 (E_RNA)
where:
Base-Base interactions energy: -363.309
where: short stacking energy: -156.456
Base-Backbone interact. energy: 10.268
local terms energy: -182.111476
where:
bonds (distance) C4'-P energy: -43.646
bonds (distance) P-C4' energy: -42.745
flat angles C4'-P-C4' energy: -37.418
flat angles P-C4'-P energy: -26.931
tors. eta vs tors. theta energy: -31.372
Dist. restrs. and SS energy: 2.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 93
Temperature: 1.285714
Total energy: -547.776071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.776071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.216186 (E_RNA)
where:
Base-Base interactions energy: -353.778
where: short stacking energy: -160.524
Base-Backbone interact. energy: -0.432
local terms energy: -199.006484
where:
bonds (distance) C4'-P energy: -49.387
bonds (distance) P-C4' energy: -41.366
flat angles C4'-P-C4' energy: -41.809
flat angles P-C4'-P energy: -32.520
tors. eta vs tors. theta energy: -33.925
Dist. restrs. and SS energy: 5.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 93
Temperature: 1.350000
Total energy: -424.863594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.863594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.049129 (E_RNA)
where:
Base-Base interactions energy: -272.014
where: short stacking energy: -128.605
Base-Backbone interact. energy: -1.677
local terms energy: -166.358626
where:
bonds (distance) C4'-P energy: -42.309
bonds (distance) P-C4' energy: -40.832
flat angles C4'-P-C4' energy: -34.356
flat angles P-C4'-P energy: -22.508
tors. eta vs tors. theta energy: -26.354
Dist. restrs. and SS energy: 15.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 94
Temperature: 0.900000
Total energy: -813.985246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.985246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.191520 (E_RNA)
where:
Base-Base interactions energy: -568.163
where: short stacking energy: -249.867
Base-Backbone interact. energy: 0.219
local terms energy: -246.247711
where:
bonds (distance) C4'-P energy: -47.877
bonds (distance) P-C4' energy: -49.432
flat angles C4'-P-C4' energy: -48.556
flat angles P-C4'-P energy: -33.456
tors. eta vs tors. theta energy: -66.927
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 94
Temperature: 0.964286
Total energy: -785.788656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.788656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.199685 (E_RNA)
where:
Base-Base interactions energy: -552.892
where: short stacking energy: -227.502
Base-Backbone interact. energy: 2.711
local terms energy: -239.019176
where:
bonds (distance) C4'-P energy: -45.437
bonds (distance) P-C4' energy: -45.437
flat angles C4'-P-C4' energy: -52.577
flat angles P-C4'-P energy: -35.502
tors. eta vs tors. theta energy: -60.067
Dist. restrs. and SS energy: 3.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 94
Temperature: 1.028571
Total energy: -711.087973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.087973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.336728 (E_RNA)
where:
Base-Base interactions energy: -504.252
where: short stacking energy: -217.777
Base-Backbone interact. energy: -1.971
local terms energy: -210.113043
where:
bonds (distance) C4'-P energy: -37.792
bonds (distance) P-C4' energy: -32.870
flat angles C4'-P-C4' energy: -49.715
flat angles P-C4'-P energy: -33.938
tors. eta vs tors. theta energy: -55.798
Dist. restrs. and SS energy: 5.249 (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: 2
=====================================
Write number: 94
Temperature: 1.092857
Total energy: -643.780053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.780053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.777426 (E_RNA)
where:
Base-Base interactions energy: -446.141
where: short stacking energy: -199.422
Base-Backbone interact. energy: -0.584
local terms energy: -198.052301
where:
bonds (distance) C4'-P energy: -43.353
bonds (distance) P-C4' energy: -43.636
flat angles C4'-P-C4' energy: -35.245
flat angles P-C4'-P energy: -27.362
tors. eta vs tors. theta energy: -48.456
Dist. restrs. and SS energy: 0.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 94
Temperature: 1.157143
Total energy: -614.767737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.767737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.955542 (E_RNA)
where:
Base-Base interactions energy: -436.696
where: short stacking energy: -186.904
Base-Backbone interact. energy: -0.834
local terms energy: -187.425401
where:
bonds (distance) C4'-P energy: -33.725
bonds (distance) P-C4' energy: -39.647
flat angles C4'-P-C4' energy: -43.986
flat angles P-C4'-P energy: -22.677
tors. eta vs tors. theta energy: -47.390
Dist. restrs. and SS energy: 10.188 (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: 5
=====================================
Write number: 94
Temperature: 1.221429
Total energy: -501.756557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.756557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.355725 (E_RNA)
where:
Base-Base interactions energy: -343.237
where: short stacking energy: -124.196
Base-Backbone interact. energy: -0.284
local terms energy: -161.834806
where:
bonds (distance) C4'-P energy: -38.527
bonds (distance) P-C4' energy: -47.157
flat angles C4'-P-C4' energy: -27.073
flat angles P-C4'-P energy: -22.598
tors. eta vs tors. theta energy: -26.480
Dist. restrs. and SS energy: 3.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 94
Temperature: 1.285714
Total energy: -530.962201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.962201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.610410 (E_RNA)
where:
Base-Base interactions energy: -383.761
where: short stacking energy: -149.962
Base-Backbone interact. energy: 1.430
local terms energy: -153.279634
where:
bonds (distance) C4'-P energy: -30.183
bonds (distance) P-C4' energy: -42.521
flat angles C4'-P-C4' energy: -29.025
flat angles P-C4'-P energy: -29.167
tors. eta vs tors. theta energy: -22.384
Dist. restrs. and SS energy: 4.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 94
Temperature: 1.350000
Total energy: -447.356060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.356060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.074761 (E_RNA)
where:
Base-Base interactions energy: -304.829
where: short stacking energy: -130.345
Base-Backbone interact. energy: 1.925
local terms energy: -146.170467
where:
bonds (distance) C4'-P energy: -39.039
bonds (distance) P-C4' energy: -34.299
flat angles C4'-P-C4' energy: -26.482
flat angles P-C4'-P energy: -20.206
tors. eta vs tors. theta energy: -26.145
Dist. restrs. and SS energy: 1.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 95
Temperature: 0.900000
Total energy: -823.070580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.070580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.752647 (E_RNA)
where:
Base-Base interactions energy: -574.069
where: short stacking energy: -253.259
Base-Backbone interact. energy: -0.323
local terms energy: -249.360931
where:
bonds (distance) C4'-P energy: -35.527
bonds (distance) P-C4' energy: -52.344
flat angles C4'-P-C4' energy: -51.594
flat angles P-C4'-P energy: -39.234
tors. eta vs tors. theta energy: -70.662
Dist. restrs. and SS energy: 0.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 95
Temperature: 0.964286
Total energy: -770.880897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.880897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.469760 (E_RNA)
where:
Base-Base interactions energy: -550.736
where: short stacking energy: -236.592
Base-Backbone interact. energy: -0.199
local terms energy: -224.534011
where:
bonds (distance) C4'-P energy: -53.911
bonds (distance) P-C4' energy: -43.353
flat angles C4'-P-C4' energy: -50.735
flat angles P-C4'-P energy: -20.479
tors. eta vs tors. theta energy: -56.055
Dist. restrs. and SS energy: 4.589 (S_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: 95
Temperature: 1.028571
Total energy: -704.837199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.837199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.882871 (E_RNA)
where:
Base-Base interactions energy: -487.120
where: short stacking energy: -199.330
Base-Backbone interact. energy: -2.688
local terms energy: -221.075361
where:
bonds (distance) C4'-P energy: -47.012
bonds (distance) P-C4' energy: -46.325
flat angles C4'-P-C4' energy: -44.769
flat angles P-C4'-P energy: -36.524
tors. eta vs tors. theta energy: -46.444
Dist. restrs. and SS energy: 6.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 95
Temperature: 1.092857
Total energy: -626.081699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.081699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.359365 (E_RNA)
where:
Base-Base interactions energy: -432.618
where: short stacking energy: -175.228
Base-Backbone interact. energy: 0.896
local terms energy: -194.638132
where:
bonds (distance) C4'-P energy: -45.566
bonds (distance) P-C4' energy: -38.881
flat angles C4'-P-C4' energy: -42.844
flat angles P-C4'-P energy: -29.254
tors. eta vs tors. theta energy: -38.093
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: 4
=====================================
Write number: 95
Temperature: 1.157143
Total energy: -600.566963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.566963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.689098 (E_RNA)
where:
Base-Base interactions energy: -416.274
where: short stacking energy: -187.743
Base-Backbone interact. energy: -0.832
local terms energy: -194.582337
where:
bonds (distance) C4'-P energy: -33.069
bonds (distance) P-C4' energy: -40.521
flat angles C4'-P-C4' energy: -48.011
flat angles P-C4'-P energy: -26.878
tors. eta vs tors. theta energy: -46.103
Dist. restrs. and SS energy: 11.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 95
Temperature: 1.221429
Total energy: -561.308229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.308229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.797625 (E_RNA)
where:
Base-Base interactions energy: -396.621
where: short stacking energy: -182.587
Base-Backbone interact. energy: -0.464
local terms energy: -171.713041
where:
bonds (distance) C4'-P energy: -38.251
bonds (distance) P-C4' energy: -31.088
flat angles C4'-P-C4' energy: -35.311
flat angles P-C4'-P energy: -26.101
tors. eta vs tors. theta energy: -40.961
Dist. restrs. and SS energy: 7.489 (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: 5
=====================================
Write number: 95
Temperature: 1.285714
Total energy: -493.407963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.407963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.838155 (E_RNA)
where:
Base-Base interactions energy: -335.879
where: short stacking energy: -144.484
Base-Backbone interact. energy: 0.421
local terms energy: -162.380121
where:
bonds (distance) C4'-P energy: -40.428
bonds (distance) P-C4' energy: -40.756
flat angles C4'-P-C4' energy: -37.758
flat angles P-C4'-P energy: -14.649
tors. eta vs tors. theta energy: -28.789
Dist. restrs. and SS energy: 4.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 95
Temperature: 1.350000
Total energy: -463.837689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.837689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.198093 (E_RNA)
where:
Base-Base interactions energy: -312.945
where: short stacking energy: -133.105
Base-Backbone interact. energy: 0.081
local terms energy: -155.334291
where:
bonds (distance) C4'-P energy: -26.870
bonds (distance) P-C4' energy: -35.985
flat angles C4'-P-C4' energy: -39.906
flat angles P-C4'-P energy: -29.462
tors. eta vs tors. theta energy: -23.111
Dist. restrs. and SS energy: 4.360 (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: 1
=====================================
Write number: 96
Temperature: 0.900000
Total energy: -831.153794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.153794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.173642 (E_RNA)
where:
Base-Base interactions energy: -576.193
where: short stacking energy: -263.380
Base-Backbone interact. energy: -1.516
local terms energy: -254.465082
where:
bonds (distance) C4'-P energy: -35.206
bonds (distance) P-C4' energy: -50.751
flat angles C4'-P-C4' energy: -57.824
flat angles P-C4'-P energy: -39.273
tors. eta vs tors. theta energy: -71.411
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: 2, replica: 3
=====================================
Write number: 96
Temperature: 0.964286
Total energy: -742.586683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.586683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -747.211113 (E_RNA)
where:
Base-Base interactions energy: -549.840
where: short stacking energy: -224.995
Base-Backbone interact. energy: -3.271
local terms energy: -194.100351
where:
bonds (distance) C4'-P energy: -28.347
bonds (distance) P-C4' energy: -36.963
flat angles C4'-P-C4' energy: -46.377
flat angles P-C4'-P energy: -30.559
tors. eta vs tors. theta energy: -51.854
Dist. restrs. and SS energy: 4.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 96
Temperature: 1.028571
Total energy: -699.303631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.303631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.233367 (E_RNA)
where:
Base-Base interactions energy: -490.482
where: short stacking energy: -205.600
Base-Backbone interact. energy: -0.641
local terms energy: -213.109550
where:
bonds (distance) C4'-P energy: -35.924
bonds (distance) P-C4' energy: -48.470
flat angles C4'-P-C4' energy: -44.337
flat angles P-C4'-P energy: -30.914
tors. eta vs tors. theta energy: -53.464
Dist. restrs. and SS energy: 4.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 96
Temperature: 1.092857
Total energy: -635.911822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.911822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.910192 (E_RNA)
where:
Base-Base interactions energy: -454.927
where: short stacking energy: -189.254
Base-Backbone interact. energy: -0.920
local terms energy: -181.062483
where:
bonds (distance) C4'-P energy: -37.653
bonds (distance) P-C4' energy: -34.549
flat angles C4'-P-C4' energy: -44.442
flat angles P-C4'-P energy: -22.428
tors. eta vs tors. theta energy: -41.991
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: 5, replica: 4
=====================================
Write number: 96
Temperature: 1.157143
Total energy: -612.635229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.635229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.669230 (E_RNA)
where:
Base-Base interactions energy: -418.365
where: short stacking energy: -196.707
Base-Backbone interact. energy: 4.767
local terms energy: -206.070507
where:
bonds (distance) C4'-P energy: -39.178
bonds (distance) P-C4' energy: -36.124
flat angles C4'-P-C4' energy: -46.506
flat angles P-C4'-P energy: -34.574
tors. eta vs tors. theta energy: -49.688
Dist. restrs. and SS energy: 7.034 (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: 96
Temperature: 1.221429
Total energy: -571.576587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.576587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.137718 (E_RNA)
where:
Base-Base interactions energy: -392.506
where: short stacking energy: -165.687
Base-Backbone interact. energy: -0.667
local terms energy: -181.964612
where:
bonds (distance) C4'-P energy: -39.986
bonds (distance) P-C4' energy: -42.400
flat angles C4'-P-C4' energy: -47.032
flat angles P-C4'-P energy: -15.777
tors. eta vs tors. theta energy: -36.770
Dist. restrs. and SS energy: 3.561 (S_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: 1.285714
Total energy: -490.990013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.990013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.434130 (E_RNA)
where:
Base-Base interactions energy: -346.381
where: short stacking energy: -131.668
Base-Backbone interact. energy: -2.025
local terms energy: -146.028293
where:
bonds (distance) C4'-P energy: -35.622
bonds (distance) P-C4' energy: -31.009
flat angles C4'-P-C4' energy: -34.696
flat angles P-C4'-P energy: -24.630
tors. eta vs tors. theta energy: -20.071
Dist. restrs. and SS energy: 3.444 (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: 96
Temperature: 1.350000
Total energy: -497.998820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.998820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.116748 (E_RNA)
where:
Base-Base interactions energy: -350.201
where: short stacking energy: -137.786
Base-Backbone interact. energy: 0.334
local terms energy: -157.249132
where:
bonds (distance) C4'-P energy: -27.689
bonds (distance) P-C4' energy: -32.830
flat angles C4'-P-C4' energy: -36.926
flat angles P-C4'-P energy: -32.309
tors. eta vs tors. theta energy: -27.496
Dist. restrs. and SS energy: 9.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 97
Temperature: 0.900000
Total energy: -816.613122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.613122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.588546 (E_RNA)
where:
Base-Base interactions energy: -565.850
where: short stacking energy: -265.239
Base-Backbone interact. energy: -0.174
local terms energy: -251.564944
where:
bonds (distance) C4'-P energy: -46.778
bonds (distance) P-C4' energy: -43.627
flat angles C4'-P-C4' energy: -52.602
flat angles P-C4'-P energy: -36.029
tors. eta vs tors. theta energy: -72.529
Dist. restrs. and SS energy: 0.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 97
Temperature: 0.964286
Total energy: -763.231778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.231778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.097077 (E_RNA)
where:
Base-Base interactions energy: -550.296
where: short stacking energy: -239.222
Base-Backbone interact. energy: -1.537
local terms energy: -215.263524
where:
bonds (distance) C4'-P energy: -37.454
bonds (distance) P-C4' energy: -41.882
flat angles C4'-P-C4' energy: -49.037
flat angles P-C4'-P energy: -31.090
tors. eta vs tors. theta energy: -55.801
Dist. restrs. and SS energy: 3.865 (S_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: 97
Temperature: 1.028571
Total energy: -704.627668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.627668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.827097 (E_RNA)
where:
Base-Base interactions energy: -492.950
where: short stacking energy: -211.444
Base-Backbone interact. energy: -1.023
local terms energy: -214.854327
where:
bonds (distance) C4'-P energy: -38.385
bonds (distance) P-C4' energy: -41.751
flat angles C4'-P-C4' energy: -43.011
flat angles P-C4'-P energy: -32.887
tors. eta vs tors. theta energy: -58.820
Dist. restrs. and SS energy: 4.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 97
Temperature: 1.092857
Total energy: -634.798739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.798739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.910676 (E_RNA)
where:
Base-Base interactions energy: -430.334
where: short stacking energy: -186.056
Base-Backbone interact. energy: -0.682
local terms energy: -204.894557
where:
bonds (distance) C4'-P energy: -37.524
bonds (distance) P-C4' energy: -48.935
flat angles C4'-P-C4' energy: -48.589
flat angles P-C4'-P energy: -27.218
tors. eta vs tors. theta energy: -42.627
Dist. restrs. and SS energy: 1.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 97
Temperature: 1.157143
Total energy: -603.610342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.610342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.489349 (E_RNA)
where:
Base-Base interactions energy: -418.974
where: short stacking energy: -177.925
Base-Backbone interact. energy: 0.808
local terms energy: -196.322965
where:
bonds (distance) C4'-P energy: -40.504
bonds (distance) P-C4' energy: -42.583
flat angles C4'-P-C4' energy: -47.697
flat angles P-C4'-P energy: -19.707
tors. eta vs tors. theta energy: -45.832
Dist. restrs. and SS energy: 10.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 97
Temperature: 1.221429
Total energy: -564.548952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.548952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.967664 (E_RNA)
where:
Base-Base interactions energy: -396.527
where: short stacking energy: -194.766
Base-Backbone interact. energy: 8.267
local terms energy: -180.707168
where:
bonds (distance) C4'-P energy: -31.451
bonds (distance) P-C4' energy: -36.578
flat angles C4'-P-C4' energy: -38.914
flat angles P-C4'-P energy: -33.715
tors. eta vs tors. theta energy: -40.049
Dist. restrs. and SS energy: 4.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 97
Temperature: 1.285714
Total energy: -492.695554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.695554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.690856 (E_RNA)
where:
Base-Base interactions energy: -359.103
where: short stacking energy: -139.156
Base-Backbone interact. energy: 0.525
local terms energy: -135.112781
where:
bonds (distance) C4'-P energy: -15.984
bonds (distance) P-C4' energy: -40.219
flat angles C4'-P-C4' energy: -39.085
flat angles P-C4'-P energy: -16.359
tors. eta vs tors. theta energy: -23.466
Dist. restrs. and SS energy: 0.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 97
Temperature: 1.350000
Total energy: -465.746218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.746218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.756090 (E_RNA)
where:
Base-Base interactions energy: -319.709
where: short stacking energy: -136.708
Base-Backbone interact. energy: -0.656
local terms energy: -149.390635
where:
bonds (distance) C4'-P energy: -34.879
bonds (distance) P-C4' energy: -26.489
flat angles C4'-P-C4' energy: -36.544
flat angles P-C4'-P energy: -18.117
tors. eta vs tors. theta energy: -33.361
Dist. restrs. and SS energy: 4.010 (S_DIST_RNA)
chem. 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: -794.221034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.221034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.047181 (E_RNA)
where:
Base-Base interactions energy: -567.991
where: short stacking energy: -239.884
Base-Backbone interact. energy: 0.111
local terms energy: -230.167995
where:
bonds (distance) C4'-P energy: -41.450
bonds (distance) P-C4' energy: -52.782
flat angles C4'-P-C4' energy: -47.121
flat angles P-C4'-P energy: -35.533
tors. eta vs tors. theta energy: -53.282
Dist. restrs. and SS energy: 3.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 98
Temperature: 0.964286
Total energy: -795.325678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.325678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.834300 (E_RNA)
where:
Base-Base interactions energy: -554.386
where: short stacking energy: -248.230
Base-Backbone interact. energy: -0.098
local terms energy: -242.350397
where:
bonds (distance) C4'-P energy: -50.990
bonds (distance) P-C4' energy: -37.663
flat angles C4'-P-C4' energy: -53.032
flat angles P-C4'-P energy: -35.113
tors. eta vs tors. theta energy: -65.554
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: 3, replica: 8
=====================================
Write number: 98
Temperature: 1.028571
Total energy: -725.491791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -725.491791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.535719 (E_RNA)
where:
Base-Base interactions energy: -515.326
where: short stacking energy: -222.486
Base-Backbone interact. energy: -0.134
local terms energy: -214.075082
where:
bonds (distance) C4'-P energy: -42.084
bonds (distance) P-C4' energy: -47.941
flat angles C4'-P-C4' energy: -43.616
flat angles P-C4'-P energy: -24.618
tors. eta vs tors. theta energy: -55.817
Dist. restrs. and SS energy: 4.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 98
Temperature: 1.092857
Total energy: -661.176968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.176968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.200784 (E_RNA)
where:
Base-Base interactions energy: -441.802
where: short stacking energy: -205.409
Base-Backbone interact. energy: -0.858
local terms energy: -219.541065
where:
bonds (distance) C4'-P energy: -40.610
bonds (distance) P-C4' energy: -43.755
flat angles C4'-P-C4' energy: -51.917
flat angles P-C4'-P energy: -32.044
tors. eta vs tors. theta energy: -51.214
Dist. restrs. and SS energy: 1.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 98
Temperature: 1.157143
Total energy: -575.803694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.803694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.641104 (E_RNA)
where:
Base-Base interactions energy: -392.189
where: short stacking energy: -181.634
Base-Backbone interact. energy: -0.202
local terms energy: -190.250251
where:
bonds (distance) C4'-P energy: -46.425
bonds (distance) P-C4' energy: -33.666
flat angles C4'-P-C4' energy: -48.847
flat angles P-C4'-P energy: -24.178
tors. eta vs tors. theta energy: -37.135
Dist. restrs. and SS energy: 6.837 (S_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: 98
Temperature: 1.221429
Total energy: -575.792159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.792159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.660817 (E_RNA)
where:
Base-Base interactions energy: -393.463
where: short stacking energy: -176.386
Base-Backbone interact. energy: 0.893
local terms energy: -191.090848
where:
bonds (distance) C4'-P energy: -34.868
bonds (distance) P-C4' energy: -44.023
flat angles C4'-P-C4' energy: -43.037
flat angles P-C4'-P energy: -21.632
tors. eta vs tors. theta energy: -47.531
Dist. restrs. and SS energy: 7.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 98
Temperature: 1.285714
Total energy: -527.903215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.903215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.998163 (E_RNA)
where:
Base-Base interactions energy: -352.079
where: short stacking energy: -163.511
Base-Backbone interact. energy: 0.216
local terms energy: -181.135462
where:
bonds (distance) C4'-P energy: -45.391
bonds (distance) P-C4' energy: -36.212
flat angles C4'-P-C4' energy: -32.515
flat angles P-C4'-P energy: -32.198
tors. eta vs tors. theta energy: -34.819
Dist. restrs. and SS energy: 5.095 (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: 5
=====================================
Write number: 98
Temperature: 1.350000
Total energy: -491.247706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.247706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.062842 (E_RNA)
where:
Base-Base interactions energy: -337.329
where: short stacking energy: -133.177
Base-Backbone interact. energy: -1.030
local terms energy: -162.703893
where:
bonds (distance) C4'-P energy: -36.446
bonds (distance) P-C4' energy: -39.119
flat angles C4'-P-C4' energy: -43.424
flat angles P-C4'-P energy: -24.234
tors. eta vs tors. theta energy: -19.482
Dist. restrs. and SS energy: 9.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 99
Temperature: 0.900000
Total energy: -782.960384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.960384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.326151 (E_RNA)
where:
Base-Base interactions energy: -553.728
where: short stacking energy: -229.974
Base-Backbone interact. energy: -0.597
local terms energy: -233.000372
where:
bonds (distance) C4'-P energy: -43.330
bonds (distance) P-C4' energy: -48.595
flat angles C4'-P-C4' energy: -48.423
flat angles P-C4'-P energy: -35.724
tors. eta vs tors. theta energy: -56.929
Dist. restrs. and SS energy: 4.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 99
Temperature: 0.964286
Total energy: -813.983194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.983194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.684993 (E_RNA)
where:
Base-Base interactions energy: -574.709
where: short stacking energy: -262.572
Base-Backbone interact. energy: -0.032
local terms energy: -239.943938
where:
bonds (distance) C4'-P energy: -46.322
bonds (distance) P-C4' energy: -37.270
flat angles C4'-P-C4' energy: -52.506
flat angles P-C4'-P energy: -35.676
tors. eta vs tors. theta energy: -68.171
Dist. restrs. and SS energy: 0.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 99
Temperature: 1.028571
Total energy: -723.580351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.580351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.915627 (E_RNA)
where:
Base-Base interactions energy: -515.506
where: short stacking energy: -222.642
Base-Backbone interact. energy: -1.159
local terms energy: -212.250982
where:
bonds (distance) C4'-P energy: -47.041
bonds (distance) P-C4' energy: -44.534
flat angles C4'-P-C4' energy: -43.478
flat angles P-C4'-P energy: -23.061
tors. eta vs tors. theta energy: -54.137
Dist. restrs. and SS energy: 5.335 (S_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: 99
Temperature: 1.092857
Total energy: -629.214230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.214230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.282776 (E_RNA)
where:
Base-Base interactions energy: -438.084
where: short stacking energy: -192.467
Base-Backbone interact. energy: -1.613
local terms energy: -196.585849
where:
bonds (distance) C4'-P energy: -40.342
bonds (distance) P-C4' energy: -40.926
flat angles C4'-P-C4' energy: -48.635
flat angles P-C4'-P energy: -30.753
tors. eta vs tors. theta energy: -35.929
Dist. restrs. and SS energy: 7.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 99
Temperature: 1.157143
Total energy: -621.052382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.052382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.322225 (E_RNA)
where:
Base-Base interactions energy: -414.752
where: short stacking energy: -192.723
Base-Backbone interact. energy: -3.008
local terms energy: -204.562632
where:
bonds (distance) C4'-P energy: -38.186
bonds (distance) P-C4' energy: -45.343
flat angles C4'-P-C4' energy: -41.109
flat angles P-C4'-P energy: -35.585
tors. eta vs tors. theta energy: -44.339
Dist. restrs. and SS energy: 1.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 99
Temperature: 1.221429
Total energy: -548.325600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.325600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.778012 (E_RNA)
where:
Base-Base interactions energy: -384.395
where: short stacking energy: -145.361
Base-Backbone interact. energy: -0.874
local terms energy: -170.508290
where:
bonds (distance) C4'-P energy: -45.915
bonds (distance) P-C4' energy: -31.947
flat angles C4'-P-C4' energy: -37.498
flat angles P-C4'-P energy: -27.593
tors. eta vs tors. theta energy: -27.556
Dist. restrs. and SS energy: 7.452 (S_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: 99
Temperature: 1.285714
Total energy: -531.846036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.846036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.104794 (E_RNA)
where:
Base-Base interactions energy: -376.302
where: short stacking energy: -147.773
Base-Backbone interact. energy: -0.263
local terms energy: -163.539946
where:
bonds (distance) C4'-P energy: -25.709
bonds (distance) P-C4' energy: -40.326
flat angles C4'-P-C4' energy: -39.744
flat angles P-C4'-P energy: -25.992
tors. eta vs tors. theta energy: -31.769
Dist. restrs. and SS energy: 8.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 99
Temperature: 1.350000
Total energy: -469.186103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.186103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.199160 (E_RNA)
where:
Base-Base interactions energy: -339.061
where: short stacking energy: -154.039
Base-Backbone interact. energy: 4.576
local terms energy: -143.714173
where:
bonds (distance) C4'-P energy: -34.847
bonds (distance) P-C4' energy: -31.954
flat angles C4'-P-C4' energy: -33.237
flat angles P-C4'-P energy: -14.456
tors. eta vs tors. theta energy: -29.220
Dist. restrs. and SS energy: 9.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 100
Temperature: 0.900000
Total energy: -798.110126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.110126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.761237 (E_RNA)
where:
Base-Base interactions energy: -565.778
where: short stacking energy: -245.533
Base-Backbone interact. energy: 0.784
local terms energy: -233.767414
where:
bonds (distance) C4'-P energy: -39.833
bonds (distance) P-C4' energy: -43.421
flat angles C4'-P-C4' energy: -43.607
flat angles P-C4'-P energy: -38.094
tors. eta vs tors. theta energy: -68.813
Dist. restrs. and SS energy: 0.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 100
Temperature: 0.964286
Total energy: -768.274517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.274517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.491467 (E_RNA)
where:
Base-Base interactions energy: -554.830
where: short stacking energy: -236.604
Base-Backbone interact. energy: -1.731
local terms energy: -215.930193
where:
bonds (distance) C4'-P energy: -45.504
bonds (distance) P-C4' energy: -45.576
flat angles C4'-P-C4' energy: -44.828
flat angles P-C4'-P energy: -23.935
tors. eta vs tors. theta energy: -56.087
Dist. restrs. and SS energy: 4.217 (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: 8
=====================================
Write number: 100
Temperature: 1.028571
Total energy: -731.594159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.594159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -735.738973 (E_RNA)
where:
Base-Base interactions energy: -512.255
where: short stacking energy: -218.879
Base-Backbone interact. energy: -1.093
local terms energy: -222.390649
where:
bonds (distance) C4'-P energy: -46.850
bonds (distance) P-C4' energy: -41.983
flat angles C4'-P-C4' energy: -45.715
flat angles P-C4'-P energy: -30.170
tors. eta vs tors. theta energy: -57.673
Dist. restrs. and SS energy: 4.145 (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: 6
=====================================
Write number: 100
Temperature: 1.092857
Total energy: -640.156366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.156366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.676433 (E_RNA)
where:
Base-Base interactions energy: -432.557
where: short stacking energy: -198.647
Base-Backbone interact. energy: -0.711
local terms energy: -210.407780
where:
bonds (distance) C4'-P energy: -45.011
bonds (distance) P-C4' energy: -43.616
flat angles C4'-P-C4' energy: -45.554
flat angles P-C4'-P energy: -30.621
tors. eta vs tors. theta energy: -45.606
Dist. restrs. and SS energy: 3.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 100
Temperature: 1.157143
Total energy: -596.416449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.416449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.132060 (E_RNA)
where:
Base-Base interactions energy: -399.929
where: short stacking energy: -191.017
Base-Backbone interact. energy: -0.281
local terms energy: -197.922279
where:
bonds (distance) C4'-P energy: -45.423
bonds (distance) P-C4' energy: -44.048
flat angles C4'-P-C4' energy: -37.416
flat angles P-C4'-P energy: -26.817
tors. eta vs tors. theta energy: -44.219
Dist. restrs. and SS energy: 1.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 100
Temperature: 1.221429
Total energy: -530.588888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.588888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.952405 (E_RNA)
where:
Base-Base interactions energy: -351.898
where: short stacking energy: -152.380
Base-Backbone interact. energy: -0.698
local terms energy: -181.356051
where:
bonds (distance) C4'-P energy: -35.405
bonds (distance) P-C4' energy: -44.793
flat angles C4'-P-C4' energy: -43.865
flat angles P-C4'-P energy: -24.343
tors. eta vs tors. theta energy: -32.949
Dist. restrs. and SS energy: 3.364 (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: 4
=====================================
Write number: 100
Temperature: 1.285714
Total energy: -514.902283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.902283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.928564 (E_RNA)
where:
Base-Base interactions energy: -354.035
where: short stacking energy: -129.522
Base-Backbone interact. energy: -1.048
local terms energy: -168.845184
where:
bonds (distance) C4'-P energy: -37.576
bonds (distance) P-C4' energy: -42.508
flat angles C4'-P-C4' energy: -44.187
flat angles P-C4'-P energy: -20.268
tors. eta vs tors. theta energy: -24.306
Dist. restrs. and SS energy: 9.026 (S_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: 100
Temperature: 1.350000
Total energy: -468.464227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.464227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.920457 (E_RNA)
where:
Base-Base interactions energy: -334.012
where: short stacking energy: -120.309
Base-Backbone interact. energy: 2.087
local terms energy: -137.995009
where:
bonds (distance) C4'-P energy: -25.936
bonds (distance) P-C4' energy: -39.219
flat angles C4'-P-C4' energy: -31.219
flat angles P-C4'-P energy: -24.384
tors. eta vs tors. theta energy: -17.237
Dist. restrs. and SS energy: 1.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 101
Temperature: 0.900000
Total energy: -808.695162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.695162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.755634 (E_RNA)
where:
Base-Base interactions energy: -549.449
where: short stacking energy: -253.081
Base-Backbone interact. energy: -1.480
local terms energy: -258.826384
where:
bonds (distance) C4'-P energy: -43.987
bonds (distance) P-C4' energy: -50.356
flat angles C4'-P-C4' energy: -53.087
flat angles P-C4'-P energy: -38.001
tors. eta vs tors. theta energy: -73.395
Dist. restrs. and SS energy: 1.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 101
Temperature: 0.964286
Total energy: -760.228209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -760.228209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.594100 (E_RNA)
where:
Base-Base interactions energy: -548.026
where: short stacking energy: -228.584
Base-Backbone interact. energy: 1.061
local terms energy: -217.628986
where:
bonds (distance) C4'-P energy: -45.220
bonds (distance) P-C4' energy: -44.306
flat angles C4'-P-C4' energy: -38.894
flat angles P-C4'-P energy: -36.232
tors. eta vs tors. theta energy: -52.978
Dist. restrs. and SS energy: 4.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 101
Temperature: 1.028571
Total energy: -702.652383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.652383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.849277 (E_RNA)
where:
Base-Base interactions energy: -494.970
where: short stacking energy: -216.257
Base-Backbone interact. energy: -1.036
local terms energy: -211.842984
where:
bonds (distance) C4'-P energy: -36.988
bonds (distance) P-C4' energy: -42.248
flat angles C4'-P-C4' energy: -44.177
flat angles P-C4'-P energy: -33.372
tors. eta vs tors. theta energy: -55.058
Dist. restrs. and SS energy: 5.197 (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: 2
=====================================
Write number: 101
Temperature: 1.092857
Total energy: -652.123829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.123829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.733038 (E_RNA)
where:
Base-Base interactions energy: -451.949
where: short stacking energy: -218.102
Base-Backbone interact. energy: 0.410
local terms energy: -202.194145
where:
bonds (distance) C4'-P energy: -32.220
bonds (distance) P-C4' energy: -39.414
flat angles C4'-P-C4' energy: -38.601
flat angles P-C4'-P energy: -41.580
tors. eta vs tors. theta energy: -50.379
Dist. restrs. and SS energy: 1.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 101
Temperature: 1.157143
Total energy: -603.275148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.275148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.374725 (E_RNA)
where:
Base-Base interactions energy: -413.665
where: short stacking energy: -174.207
Base-Backbone interact. energy: -0.668
local terms energy: -193.041306
where:
bonds (distance) C4'-P energy: -33.934
bonds (distance) P-C4' energy: -46.222
flat angles C4'-P-C4' energy: -39.904
flat angles P-C4'-P energy: -27.177
tors. eta vs tors. theta energy: -45.803
Dist. restrs. and SS energy: 4.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 101
Temperature: 1.221429
Total energy: -539.302214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.302214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.459516 (E_RNA)
where:
Base-Base interactions energy: -378.973
where: short stacking energy: -150.366
Base-Backbone interact. energy: 0.213
local terms energy: -168.700112
where:
bonds (distance) C4'-P energy: -43.869
bonds (distance) P-C4' energy: -33.520
flat angles C4'-P-C4' energy: -29.183
flat angles P-C4'-P energy: -23.366
tors. eta vs tors. theta energy: -38.761
Dist. restrs. and SS energy: 8.157 (S_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: 101
Temperature: 1.285714
Total energy: -508.715616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.715616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.952798 (E_RNA)
where:
Base-Base interactions energy: -348.877
where: short stacking energy: -147.824
Base-Backbone interact. energy: 0.491
local terms energy: -167.566949
where:
bonds (distance) C4'-P energy: -38.091
bonds (distance) P-C4' energy: -35.888
flat angles C4'-P-C4' energy: -41.733
flat angles P-C4'-P energy: -20.289
tors. eta vs tors. theta energy: -31.566
Dist. restrs. and SS energy: 7.237 (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: 5
=====================================
Write number: 101
Temperature: 1.350000
Total energy: -438.441024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.441024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.393361 (E_RNA)
where:
Base-Base interactions energy: -315.608
where: short stacking energy: -130.793
Base-Backbone interact. energy: 0.255
local terms energy: -133.040006
where:
bonds (distance) C4'-P energy: -35.086
bonds (distance) P-C4' energy: -26.448
flat angles C4'-P-C4' energy: -32.000
flat angles P-C4'-P energy: -30.189
tors. eta vs tors. theta energy: -9.318
Dist. restrs. and SS energy: 9.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 102
Temperature: 0.900000
Total energy: -801.647251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.647251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.227083 (E_RNA)
where:
Base-Base interactions energy: -551.590
where: short stacking energy: -241.081
Base-Backbone interact. energy: -0.679
local terms energy: -249.958614
where:
bonds (distance) C4'-P energy: -47.052
bonds (distance) P-C4' energy: -46.753
flat angles C4'-P-C4' energy: -51.303
flat angles P-C4'-P energy: -34.920
tors. eta vs tors. theta energy: -69.931
Dist. restrs. and SS energy: 0.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 102
Temperature: 0.964286
Total energy: -769.685000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.685000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.705095 (E_RNA)
where:
Base-Base interactions energy: -555.985
where: short stacking energy: -241.431
Base-Backbone interact. energy: -1.219
local terms energy: -221.500624
where:
bonds (distance) C4'-P energy: -42.965
bonds (distance) P-C4' energy: -47.532
flat angles C4'-P-C4' energy: -44.528
flat angles P-C4'-P energy: -32.650
tors. eta vs tors. theta energy: -53.825
Dist. restrs. and SS energy: 9.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 102
Temperature: 1.028571
Total energy: -729.943619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.943619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.797674 (E_RNA)
where:
Base-Base interactions energy: -518.676
where: short stacking energy: -231.456
Base-Backbone interact. energy: 0.834
local terms energy: -215.955845
where:
bonds (distance) C4'-P energy: -33.106
bonds (distance) P-C4' energy: -42.832
flat angles C4'-P-C4' energy: -46.048
flat angles P-C4'-P energy: -33.717
tors. eta vs tors. theta energy: -60.254
Dist. restrs. and SS energy: 3.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 102
Temperature: 1.092857
Total energy: -661.060296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.060296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.093614 (E_RNA)
where:
Base-Base interactions energy: -454.178
where: short stacking energy: -197.431
Base-Backbone interact. energy: -0.072
local terms energy: -207.843498
where:
bonds (distance) C4'-P energy: -42.690
bonds (distance) P-C4' energy: -44.607
flat angles C4'-P-C4' energy: -45.534
flat angles P-C4'-P energy: -27.232
tors. eta vs tors. theta energy: -47.781
Dist. restrs. and SS energy: 1.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 102
Temperature: 1.157143
Total energy: -643.761565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.761565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.303975 (E_RNA)
where:
Base-Base interactions energy: -432.650
where: short stacking energy: -178.194
Base-Backbone interact. energy: -1.086
local terms energy: -215.568210
where:
bonds (distance) C4'-P energy: -45.808
bonds (distance) P-C4' energy: -39.898
flat angles C4'-P-C4' energy: -40.696
flat angles P-C4'-P energy: -36.447
tors. eta vs tors. theta energy: -52.720
Dist. restrs. and SS energy: 5.542 (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: 4
=====================================
Write number: 102
Temperature: 1.221429
Total energy: -554.170338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.170338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.704727 (E_RNA)
where:
Base-Base interactions energy: -366.010
where: short stacking energy: -161.972
Base-Backbone interact. energy: 1.098
local terms energy: -194.792403
where:
bonds (distance) C4'-P energy: -41.416
bonds (distance) P-C4' energy: -53.074
flat angles C4'-P-C4' energy: -37.339
flat angles P-C4'-P energy: -26.051
tors. eta vs tors. theta energy: -36.913
Dist. restrs. and SS energy: 5.534 (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: 7
=====================================
Write number: 102
Temperature: 1.285714
Total energy: -494.378479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.378479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.775690 (E_RNA)
where:
Base-Base interactions energy: -329.557
where: short stacking energy: -144.657
Base-Backbone interact. energy: -0.771
local terms energy: -169.448607
where:
bonds (distance) C4'-P energy: -35.015
bonds (distance) P-C4' energy: -37.157
flat angles C4'-P-C4' energy: -37.140
flat angles P-C4'-P energy: -28.346
tors. eta vs tors. theta energy: -31.791
Dist. restrs. and SS energy: 5.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 102
Temperature: 1.350000
Total energy: -465.266542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.266542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.772348 (E_RNA)
where:
Base-Base interactions energy: -323.331
where: short stacking energy: -122.362
Base-Backbone interact. energy: 3.883
local terms energy: -152.324170
where:
bonds (distance) C4'-P energy: -40.065
bonds (distance) P-C4' energy: -40.502
flat angles C4'-P-C4' energy: -29.543
flat angles P-C4'-P energy: -25.098
tors. eta vs tors. theta energy: -17.116
Dist. restrs. and SS energy: 6.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 103
Temperature: 0.900000
Total energy: -801.114889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.114889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.120267 (E_RNA)
where:
Base-Base interactions energy: -554.922
where: short stacking energy: -246.313
Base-Backbone interact. energy: -0.205
local terms energy: -246.993619
where:
bonds (distance) C4'-P energy: -42.950
bonds (distance) P-C4' energy: -43.108
flat angles C4'-P-C4' energy: -55.272
flat angles P-C4'-P energy: -33.499
tors. eta vs tors. theta energy: -72.165
Dist. restrs. and SS energy: 1.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 103
Temperature: 0.964286
Total energy: -760.252323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -760.252323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.170062 (E_RNA)
where:
Base-Base interactions energy: -550.447
where: short stacking energy: -228.067
Base-Backbone interact. energy: -1.500
local terms energy: -213.223211
where:
bonds (distance) C4'-P energy: -37.988
bonds (distance) P-C4' energy: -43.898
flat angles C4'-P-C4' energy: -46.598
flat angles P-C4'-P energy: -26.975
tors. eta vs tors. theta energy: -57.763
Dist. restrs. and SS energy: 4.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 103
Temperature: 1.028571
Total energy: -737.008202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.008202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.011897 (E_RNA)
where:
Base-Base interactions energy: -516.744
where: short stacking energy: -223.498
Base-Backbone interact. energy: 0.759
local terms energy: -222.026938
where:
bonds (distance) C4'-P energy: -42.308
bonds (distance) P-C4' energy: -46.006
flat angles C4'-P-C4' energy: -43.519
flat angles P-C4'-P energy: -32.520
tors. eta vs tors. theta energy: -57.674
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: 4, replica: 2
=====================================
Write number: 103
Temperature: 1.092857
Total energy: -670.597096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.597096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.564783 (E_RNA)
where:
Base-Base interactions energy: -473.441
where: short stacking energy: -216.996
Base-Backbone interact. energy: -0.213
local terms energy: -197.911357
where:
bonds (distance) C4'-P energy: -33.348
bonds (distance) P-C4' energy: -47.690
flat angles C4'-P-C4' energy: -36.817
flat angles P-C4'-P energy: -25.253
tors. eta vs tors. theta energy: -54.804
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: 5, replica: 6
=====================================
Write number: 103
Temperature: 1.157143
Total energy: -633.593998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.593998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.627789 (E_RNA)
where:
Base-Base interactions energy: -436.411
where: short stacking energy: -186.164
Base-Backbone interact. energy: -1.063
local terms energy: -201.153999
where:
bonds (distance) C4'-P energy: -45.302
bonds (distance) P-C4' energy: -41.758
flat angles C4'-P-C4' energy: -37.169
flat angles P-C4'-P energy: -35.408
tors. eta vs tors. theta energy: -41.516
Dist. restrs. and SS energy: 5.034 (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: 4
=====================================
Write number: 103
Temperature: 1.221429
Total energy: -550.830959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.830959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.438467 (E_RNA)
where:
Base-Base interactions energy: -372.594
where: short stacking energy: -162.901
Base-Backbone interact. energy: -0.852
local terms energy: -188.992042
where:
bonds (distance) C4'-P energy: -35.121
bonds (distance) P-C4' energy: -38.019
flat angles C4'-P-C4' energy: -34.676
flat angles P-C4'-P energy: -32.411
tors. eta vs tors. theta energy: -48.766
Dist. restrs. and SS energy: 11.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 103
Temperature: 1.285714
Total energy: -531.126108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.126108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.394825 (E_RNA)
where:
Base-Base interactions energy: -377.098
where: short stacking energy: -154.648
Base-Backbone interact. energy: 0.302
local terms energy: -157.599039
where:
bonds (distance) C4'-P energy: -27.094
bonds (distance) P-C4' energy: -36.578
flat angles C4'-P-C4' energy: -35.190
flat angles P-C4'-P energy: -26.110
tors. eta vs tors. theta energy: -32.627
Dist. restrs. and SS energy: 3.269 (S_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: 103
Temperature: 1.350000
Total energy: -452.022671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.022671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.685514 (E_RNA)
where:
Base-Base interactions energy: -329.699
where: short stacking energy: -125.222
Base-Backbone interact. energy: -1.132
local terms energy: -125.855315
where:
bonds (distance) C4'-P energy: -19.207
bonds (distance) P-C4' energy: -30.777
flat angles C4'-P-C4' energy: -31.857
flat angles P-C4'-P energy: -23.106
tors. eta vs tors. theta energy: -20.908
Dist. restrs. and SS energy: 4.663 (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: 1
=====================================
Write number: 104
Temperature: 0.900000
Total energy: -799.945372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.945372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.708573 (E_RNA)
where:
Base-Base interactions energy: -561.794
where: short stacking energy: -264.257
Base-Backbone interact. energy: 3.369
local terms energy: -242.282894
where:
bonds (distance) C4'-P energy: -50.548
bonds (distance) P-C4' energy: -41.703
flat angles C4'-P-C4' energy: -49.452
flat angles P-C4'-P energy: -35.145
tors. eta vs tors. theta energy: -65.436
Dist. restrs. and SS energy: 0.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 104
Temperature: 0.964286
Total energy: -761.557193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.557193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.228495 (E_RNA)
where:
Base-Base interactions energy: -544.650
where: short stacking energy: -238.756
Base-Backbone interact. energy: 1.477
local terms energy: -224.055334
where:
bonds (distance) C4'-P energy: -43.868
bonds (distance) P-C4' energy: -39.141
flat angles C4'-P-C4' energy: -49.251
flat angles P-C4'-P energy: -33.114
tors. eta vs tors. theta energy: -58.683
Dist. restrs. and SS energy: 5.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 104
Temperature: 1.028571
Total energy: -713.173343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.173343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -717.320493 (E_RNA)
where:
Base-Base interactions energy: -504.271
where: short stacking energy: -206.295
Base-Backbone interact. energy: -0.220
local terms energy: -212.829289
where:
bonds (distance) C4'-P energy: -40.107
bonds (distance) P-C4' energy: -36.971
flat angles C4'-P-C4' energy: -46.225
flat angles P-C4'-P energy: -34.973
tors. eta vs tors. theta energy: -54.552
Dist. restrs. and SS energy: 4.147 (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: 2
=====================================
Write number: 104
Temperature: 1.092857
Total energy: -679.934383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.934383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.386820 (E_RNA)
where:
Base-Base interactions energy: -449.519
where: short stacking energy: -188.558
Base-Backbone interact. energy: -0.161
local terms energy: -230.706951
where:
bonds (distance) C4'-P energy: -47.934
bonds (distance) P-C4' energy: -47.078
flat angles C4'-P-C4' energy: -51.972
flat angles P-C4'-P energy: -31.755
tors. eta vs tors. theta energy: -51.968
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 104
Temperature: 1.157143
Total energy: -629.260770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.260770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.545583 (E_RNA)
where:
Base-Base interactions energy: -422.646
where: short stacking energy: -197.978
Base-Backbone interact. energy: -0.625
local terms energy: -210.274604
where:
bonds (distance) C4'-P energy: -40.015
bonds (distance) P-C4' energy: -44.126
flat angles C4'-P-C4' energy: -48.855
flat angles P-C4'-P energy: -28.869
tors. eta vs tors. theta energy: -48.409
Dist. restrs. and SS energy: 4.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 104
Temperature: 1.221429
Total energy: -552.068116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.068116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.638608 (E_RNA)
where:
Base-Base interactions energy: -357.258
where: short stacking energy: -165.974
Base-Backbone interact. energy: -0.030
local terms energy: -205.349809
where:
bonds (distance) C4'-P energy: -33.633
bonds (distance) P-C4' energy: -50.750
flat angles C4'-P-C4' energy: -46.274
flat angles P-C4'-P energy: -32.502
tors. eta vs tors. theta energy: -42.191
Dist. restrs. and SS energy: 10.570 (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: 5
=====================================
Write number: 104
Temperature: 1.285714
Total energy: -520.563468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.563468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.579589 (E_RNA)
where:
Base-Base interactions energy: -361.094
where: short stacking energy: -150.086
Base-Backbone interact. energy: 0.006
local terms energy: -160.491515
where:
bonds (distance) C4'-P energy: -33.299
bonds (distance) P-C4' energy: -29.209
flat angles C4'-P-C4' energy: -41.514
flat angles P-C4'-P energy: -31.138
tors. eta vs tors. theta energy: -25.331
Dist. restrs. and SS energy: 1.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 104
Temperature: 1.350000
Total energy: -471.924617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.924617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.539106 (E_RNA)
where:
Base-Base interactions energy: -326.551
where: short stacking energy: -133.151
Base-Backbone interact. energy: -0.962
local terms energy: -150.025881
where:
bonds (distance) C4'-P energy: -37.876
bonds (distance) P-C4' energy: -35.037
flat angles C4'-P-C4' energy: -28.294
flat angles P-C4'-P energy: -26.883
tors. eta vs tors. theta energy: -21.937
Dist. restrs. and SS energy: 5.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 105
Temperature: 0.900000
Total energy: -789.560208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.560208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.587317 (E_RNA)
where:
Base-Base interactions energy: -542.717
where: short stacking energy: -242.843
Base-Backbone interact. energy: 0.015
local terms energy: -247.885628
where:
bonds (distance) C4'-P energy: -44.946
bonds (distance) P-C4' energy: -48.014
flat angles C4'-P-C4' energy: -50.912
flat angles P-C4'-P energy: -38.021
tors. eta vs tors. theta energy: -65.992
Dist. restrs. and SS energy: 1.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 105
Temperature: 0.964286
Total energy: -783.766750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.766750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.099499 (E_RNA)
where:
Base-Base interactions energy: -558.657
where: short stacking energy: -228.417
Base-Backbone interact. energy: -1.309
local terms energy: -228.133683
where:
bonds (distance) C4'-P energy: -42.756
bonds (distance) P-C4' energy: -44.275
flat angles C4'-P-C4' energy: -48.999
flat angles P-C4'-P energy: -34.796
tors. eta vs tors. theta energy: -57.307
Dist. restrs. and SS energy: 4.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 105
Temperature: 1.028571
Total energy: -743.712909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -743.712909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -746.722399 (E_RNA)
where:
Base-Base interactions energy: -504.491
where: short stacking energy: -221.376
Base-Backbone interact. energy: -0.685
local terms energy: -241.546246
where:
bonds (distance) C4'-P energy: -52.024
bonds (distance) P-C4' energy: -47.806
flat angles C4'-P-C4' energy: -51.507
flat angles P-C4'-P energy: -32.343
tors. eta vs tors. theta energy: -57.867
Dist. restrs. and SS energy: 3.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 105
Temperature: 1.092857
Total energy: -670.441454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.441454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.686660 (E_RNA)
where:
Base-Base interactions energy: -468.213
where: short stacking energy: -213.082
Base-Backbone interact. energy: -0.306
local terms energy: -202.167562
where:
bonds (distance) C4'-P energy: -33.770
bonds (distance) P-C4' energy: -39.601
flat angles C4'-P-C4' energy: -50.881
flat angles P-C4'-P energy: -25.382
tors. eta vs tors. theta energy: -52.534
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: 5, replica: 6
=====================================
Write number: 105
Temperature: 1.157143
Total energy: -640.424483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.424483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.056743 (E_RNA)
where:
Base-Base interactions energy: -438.470
where: short stacking energy: -187.769
Base-Backbone interact. energy: -1.194
local terms energy: -204.392925
where:
bonds (distance) C4'-P energy: -47.919
bonds (distance) P-C4' energy: -35.783
flat angles C4'-P-C4' energy: -34.432
flat angles P-C4'-P energy: -36.678
tors. eta vs tors. theta energy: -49.580
Dist. restrs. and SS energy: 3.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 105
Temperature: 1.221429
Total energy: -537.755131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.755131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.956399 (E_RNA)
where:
Base-Base interactions energy: -370.007
where: short stacking energy: -161.702
Base-Backbone interact. energy: -1.281
local terms energy: -174.669050
where:
bonds (distance) C4'-P energy: -31.391
bonds (distance) P-C4' energy: -39.613
flat angles C4'-P-C4' energy: -40.508
flat angles P-C4'-P energy: -27.703
tors. eta vs tors. theta energy: -35.455
Dist. restrs. and SS energy: 8.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 105
Temperature: 1.285714
Total energy: -491.760523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.760523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.425701 (E_RNA)
where:
Base-Base interactions energy: -351.800
where: short stacking energy: -160.847
Base-Backbone interact. energy: 6.905
local terms energy: -151.530277
where:
bonds (distance) C4'-P energy: -31.276
bonds (distance) P-C4' energy: -29.285
flat angles C4'-P-C4' energy: -33.021
flat angles P-C4'-P energy: -27.824
tors. eta vs tors. theta energy: -30.124
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: 8, replica: 7
=====================================
Write number: 105
Temperature: 1.350000
Total energy: -506.354890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.354890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.542105 (E_RNA)
where:
Base-Base interactions energy: -348.493
where: short stacking energy: -148.368
Base-Backbone interact. energy: -0.184
local terms energy: -159.865266
where:
bonds (distance) C4'-P energy: -38.592
bonds (distance) P-C4' energy: -41.845
flat angles C4'-P-C4' energy: -34.679
flat angles P-C4'-P energy: -11.533
tors. eta vs tors. theta energy: -33.216
Dist. restrs. and SS energy: 2.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 106
Temperature: 0.900000
Total energy: -793.488479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.488479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.199508 (E_RNA)
where:
Base-Base interactions energy: -561.664
where: short stacking energy: -232.621
Base-Backbone interact. energy: -1.077
local terms energy: -235.459052
where:
bonds (distance) C4'-P energy: -41.426
bonds (distance) P-C4' energy: -47.693
flat angles C4'-P-C4' energy: -49.310
flat angles P-C4'-P energy: -36.740
tors. eta vs tors. theta energy: -60.290
Dist. restrs. and SS energy: 4.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 106
Temperature: 0.964286
Total energy: -776.813672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.813672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.245349 (E_RNA)
where:
Base-Base interactions energy: -544.719
where: short stacking energy: -246.117
Base-Backbone interact. energy: 0.279
local terms energy: -232.805986
where:
bonds (distance) C4'-P energy: -39.410
bonds (distance) P-C4' energy: -42.263
flat angles C4'-P-C4' energy: -55.414
flat angles P-C4'-P energy: -30.046
tors. eta vs tors. theta energy: -65.673
Dist. restrs. and SS energy: 0.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 106
Temperature: 1.028571
Total energy: -705.886801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.886801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.951413 (E_RNA)
where:
Base-Base interactions energy: -488.139
where: short stacking energy: -203.178
Base-Backbone interact. energy: -0.120
local terms energy: -220.693065
where:
bonds (distance) C4'-P energy: -48.113
bonds (distance) P-C4' energy: -47.479
flat angles C4'-P-C4' energy: -42.745
flat angles P-C4'-P energy: -29.181
tors. eta vs tors. theta energy: -53.175
Dist. restrs. and SS energy: 3.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 106
Temperature: 1.092857
Total energy: -670.802100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.802100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.820767 (E_RNA)
where:
Base-Base interactions energy: -454.344
where: short stacking energy: -211.356
Base-Backbone interact. energy: 1.012
local terms energy: -218.488787
where:
bonds (distance) C4'-P energy: -44.888
bonds (distance) P-C4' energy: -43.339
flat angles C4'-P-C4' energy: -49.641
flat angles P-C4'-P energy: -30.160
tors. eta vs tors. theta energy: -50.460
Dist. restrs. and SS energy: 1.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 106
Temperature: 1.157143
Total energy: -607.793232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.793232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.992652 (E_RNA)
where:
Base-Base interactions energy: -436.012
where: short stacking energy: -189.713
Base-Backbone interact. energy: -0.105
local terms energy: -177.890991
where:
bonds (distance) C4'-P energy: -36.997
bonds (distance) P-C4' energy: -35.907
flat angles C4'-P-C4' energy: -37.243
flat angles P-C4'-P energy: -22.957
tors. eta vs tors. theta energy: -44.786
Dist. restrs. and SS energy: 4.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.015 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 106
Temperature: 1.221429
Total energy: -539.016773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.016773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.524460 (E_RNA)
where:
Base-Base interactions energy: -358.191
where: short stacking energy: -157.935
Base-Backbone interact. energy: -1.719
local terms energy: -187.614848
where:
bonds (distance) C4'-P energy: -35.480
bonds (distance) P-C4' energy: -49.918
flat angles C4'-P-C4' energy: -41.879
flat angles P-C4'-P energy: -24.875
tors. eta vs tors. theta energy: -35.463
Dist. restrs. and SS energy: 8.508 (S_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: 1.285714
Total energy: -502.430946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.430946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.959732 (E_RNA)
where:
Base-Base interactions energy: -348.563
where: short stacking energy: -141.377
Base-Backbone interact. energy: 0.424
local terms energy: -158.820932
where:
bonds (distance) C4'-P energy: -33.653
bonds (distance) P-C4' energy: -40.185
flat angles C4'-P-C4' energy: -40.281
flat angles P-C4'-P energy: -20.222
tors. eta vs tors. theta energy: -24.479
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: 8, replica: 5
=====================================
Write number: 106
Temperature: 1.350000
Total energy: -517.779114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.779114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.900082 (E_RNA)
where:
Base-Base interactions energy: -359.553
where: short stacking energy: -168.720
Base-Backbone interact. energy: 0.553
local terms energy: -163.900143
where:
bonds (distance) C4'-P energy: -29.254
bonds (distance) P-C4' energy: -31.501
flat angles C4'-P-C4' energy: -45.050
flat angles P-C4'-P energy: -19.941
tors. eta vs tors. theta energy: -38.154
Dist. restrs. and SS energy: 5.121 (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: 3
=====================================
Write number: 107
Temperature: 0.900000
Total energy: -786.321200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.321200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.353011 (E_RNA)
where:
Base-Base interactions energy: -566.856
where: short stacking energy: -234.567
Base-Backbone interact. energy: 3.118
local terms energy: -227.614830
where:
bonds (distance) C4'-P energy: -38.100
bonds (distance) P-C4' energy: -50.289
flat angles C4'-P-C4' energy: -40.040
flat angles P-C4'-P energy: -43.024
tors. eta vs tors. theta energy: -56.162
Dist. restrs. and SS energy: 5.032 (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: 1
=====================================
Write number: 107
Temperature: 0.964286
Total energy: -792.804672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.804672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.425830 (E_RNA)
where:
Base-Base interactions energy: -557.353
where: short stacking energy: -240.248
Base-Backbone interact. energy: -1.447
local terms energy: -234.625938
where:
bonds (distance) C4'-P energy: -40.925
bonds (distance) P-C4' energy: -44.076
flat angles C4'-P-C4' energy: -52.555
flat angles P-C4'-P energy: -36.676
tors. eta vs tors. theta energy: -60.394
Dist. restrs. and SS energy: 0.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 107
Temperature: 1.028571
Total energy: -717.222491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.222491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.453775 (E_RNA)
where:
Base-Base interactions energy: -504.058
where: short stacking energy: -215.087
Base-Backbone interact. energy: -0.809
local terms energy: -215.587641
where:
bonds (distance) C4'-P energy: -33.107
bonds (distance) P-C4' energy: -45.445
flat angles C4'-P-C4' energy: -50.409
flat angles P-C4'-P energy: -35.013
tors. eta vs tors. theta energy: -51.614
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: 4, replica: 2
=====================================
Write number: 107
Temperature: 1.092857
Total energy: -688.227671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.227671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.854062 (E_RNA)
where:
Base-Base interactions energy: -467.768
where: short stacking energy: -223.894
Base-Backbone interact. energy: 0.225
local terms energy: -221.311198
where:
bonds (distance) C4'-P energy: -42.389
bonds (distance) P-C4' energy: -41.842
flat angles C4'-P-C4' energy: -50.199
flat angles P-C4'-P energy: -33.099
tors. eta vs tors. theta energy: -53.782
Dist. restrs. and SS energy: 0.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 107
Temperature: 1.157143
Total energy: -617.514722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.514722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.501630 (E_RNA)
where:
Base-Base interactions energy: -430.246
where: short stacking energy: -185.159
Base-Backbone interact. energy: -0.885
local terms energy: -191.370505
where:
bonds (distance) C4'-P energy: -39.681
bonds (distance) P-C4' energy: -36.366
flat angles C4'-P-C4' energy: -41.817
flat angles P-C4'-P energy: -30.094
tors. eta vs tors. theta energy: -43.412
Dist. restrs. and SS energy: 4.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 107
Temperature: 1.221429
Total energy: -550.155834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.155834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.794508 (E_RNA)
where:
Base-Base interactions energy: -384.735
where: short stacking energy: -177.832
Base-Backbone interact. energy: 2.267
local terms energy: -179.326004
where:
bonds (distance) C4'-P energy: -31.547
bonds (distance) P-C4' energy: -42.891
flat angles C4'-P-C4' energy: -48.674
flat angles P-C4'-P energy: -23.880
tors. eta vs tors. theta energy: -32.334
Dist. restrs. and SS energy: 11.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 107
Temperature: 1.285714
Total energy: -494.820402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.820402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.647510 (E_RNA)
where:
Base-Base interactions energy: -337.634
where: short stacking energy: -140.910
Base-Backbone interact. energy: 0.071
local terms energy: -160.084647
where:
bonds (distance) C4'-P energy: -37.131
bonds (distance) P-C4' energy: -35.452
flat angles C4'-P-C4' energy: -39.418
flat angles P-C4'-P energy: -18.473
tors. eta vs tors. theta energy: -29.612
Dist. restrs. and SS energy: 2.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 107
Temperature: 1.350000
Total energy: -455.194545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.194545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.776758 (E_RNA)
where:
Base-Base interactions energy: -322.187
where: short stacking energy: -123.246
Base-Backbone interact. energy: -0.471
local terms energy: -139.118346
where:
bonds (distance) C4'-P energy: -39.315
bonds (distance) P-C4' energy: -45.855
flat angles C4'-P-C4' energy: -24.535
flat angles P-C4'-P energy: -11.731
tors. eta vs tors. theta energy: -17.682
Dist. restrs. and SS energy: 6.582 (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: 3
=====================================
Write number: 108
Temperature: 0.900000
Total energy: -806.368209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.368209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.384937 (E_RNA)
where:
Base-Base interactions energy: -578.880
where: short stacking energy: -255.090
Base-Backbone interact. energy: -1.486
local terms energy: -230.018811
where:
bonds (distance) C4'-P energy: -50.308
bonds (distance) P-C4' energy: -36.364
flat angles C4'-P-C4' energy: -47.273
flat angles P-C4'-P energy: -32.525
tors. eta vs tors. theta energy: -63.549
Dist. restrs. and SS energy: 4.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 108
Temperature: 0.964286
Total energy: -772.031379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.031379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.468984 (E_RNA)
where:
Base-Base interactions energy: -535.047
where: short stacking energy: -219.868
Base-Backbone interact. energy: -0.537
local terms energy: -236.885222
where:
bonds (distance) C4'-P energy: -43.977
bonds (distance) P-C4' energy: -43.041
flat angles C4'-P-C4' energy: -51.218
flat angles P-C4'-P energy: -35.513
tors. eta vs tors. theta energy: -63.135
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: 3, replica: 8
=====================================
Write number: 108
Temperature: 1.028571
Total energy: -713.953999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.953999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.620486 (E_RNA)
where:
Base-Base interactions energy: -506.048
where: short stacking energy: -232.890
Base-Backbone interact. energy: -0.668
local terms energy: -209.904654
where:
bonds (distance) C4'-P energy: -32.163
bonds (distance) P-C4' energy: -40.424
flat angles C4'-P-C4' energy: -48.611
flat angles P-C4'-P energy: -29.950
tors. eta vs tors. theta energy: -58.757
Dist. restrs. and SS energy: 2.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 108
Temperature: 1.092857
Total energy: -662.010163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.010163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.089346 (E_RNA)
where:
Base-Base interactions energy: -447.678
where: short stacking energy: -206.586
Base-Backbone interact. energy: -0.612
local terms energy: -214.799390
where:
bonds (distance) C4'-P energy: -41.888
bonds (distance) P-C4' energy: -49.092
flat angles C4'-P-C4' energy: -47.421
flat angles P-C4'-P energy: -29.709
tors. eta vs tors. theta energy: -46.689
Dist. restrs. and SS energy: 1.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 108
Temperature: 1.157143
Total energy: -620.753838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.753838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.118997 (E_RNA)
where:
Base-Base interactions energy: -413.855
where: short stacking energy: -179.978
Base-Backbone interact. energy: -1.096
local terms energy: -209.167622
where:
bonds (distance) C4'-P energy: -38.371
bonds (distance) P-C4' energy: -39.575
flat angles C4'-P-C4' energy: -47.542
flat angles P-C4'-P energy: -32.370
tors. eta vs tors. theta energy: -51.310
Dist. restrs. and SS energy: 3.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 108
Temperature: 1.221429
Total energy: -583.104154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.104154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.340691 (E_RNA)
where:
Base-Base interactions energy: -394.678
where: short stacking energy: -182.967
Base-Backbone interact. energy: -1.340
local terms energy: -200.323073
where:
bonds (distance) C4'-P energy: -40.444
bonds (distance) P-C4' energy: -42.350
flat angles C4'-P-C4' energy: -44.999
flat angles P-C4'-P energy: -27.005
tors. eta vs tors. theta energy: -45.525
Dist. restrs. and SS energy: 13.237 (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: 7
=====================================
Write number: 108
Temperature: 1.285714
Total energy: -536.114752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.114752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.738052 (E_RNA)
where:
Base-Base interactions energy: -376.998
where: short stacking energy: -160.865
Base-Backbone interact. energy: -0.043
local terms energy: -160.697346
where:
bonds (distance) C4'-P energy: -36.800
bonds (distance) P-C4' energy: -34.624
flat angles C4'-P-C4' energy: -34.816
flat angles P-C4'-P energy: -17.318
tors. eta vs tors. theta energy: -37.140
Dist. restrs. and SS energy: 1.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 108
Temperature: 1.350000
Total energy: -453.388538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.388538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.375558 (E_RNA)
where:
Base-Base interactions energy: -319.578
where: short stacking energy: -136.037
Base-Backbone interact. energy: -0.050
local terms energy: -136.748076
where:
bonds (distance) C4'-P energy: -41.174
bonds (distance) P-C4' energy: -28.762
flat angles C4'-P-C4' energy: -33.613
flat angles P-C4'-P energy: -12.418
tors. eta vs tors. theta energy: -20.781
Dist. restrs. and SS energy: 2.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 109
Temperature: 0.900000
Total energy: -816.476263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.476263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.515045 (E_RNA)
where:
Base-Base interactions energy: -576.816
where: short stacking energy: -244.077
Base-Backbone interact. energy: -1.224
local terms energy: -244.475019
where:
bonds (distance) C4'-P energy: -46.330
bonds (distance) P-C4' energy: -52.269
flat angles C4'-P-C4' energy: -49.400
flat angles P-C4'-P energy: -35.812
tors. eta vs tors. theta energy: -60.664
Dist. restrs. and SS energy: 6.039 (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: 1
=====================================
Write number: 109
Temperature: 0.964286
Total energy: -787.675856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.675856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.292199 (E_RNA)
where:
Base-Base interactions energy: -558.945
where: short stacking energy: -245.641
Base-Backbone interact. energy: -0.406
local terms energy: -228.940784
where:
bonds (distance) C4'-P energy: -45.575
bonds (distance) P-C4' energy: -39.787
flat angles C4'-P-C4' energy: -42.639
flat angles P-C4'-P energy: -33.173
tors. eta vs tors. theta energy: -67.767
Dist. restrs. and SS energy: 0.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 109
Temperature: 1.028571
Total energy: -700.557290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.557290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.347451 (E_RNA)
where:
Base-Base interactions energy: -489.201
where: short stacking energy: -220.715
Base-Backbone interact. energy: -2.072
local terms energy: -217.074923
where:
bonds (distance) C4'-P energy: -41.456
bonds (distance) P-C4' energy: -47.425
flat angles C4'-P-C4' energy: -45.363
flat angles P-C4'-P energy: -29.433
tors. eta vs tors. theta energy: -53.398
Dist. restrs. and SS energy: 7.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 109
Temperature: 1.092857
Total energy: -652.916964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.916964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.247080 (E_RNA)
where:
Base-Base interactions energy: -440.259
where: short stacking energy: -186.728
Base-Backbone interact. energy: -0.180
local terms energy: -212.808762
where:
bonds (distance) C4'-P energy: -49.066
bonds (distance) P-C4' energy: -43.492
flat angles C4'-P-C4' energy: -48.063
flat angles P-C4'-P energy: -28.120
tors. eta vs tors. theta energy: -44.068
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: 6
=====================================
Write number: 109
Temperature: 1.157143
Total energy: -624.701974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.701974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.898662 (E_RNA)
where:
Base-Base interactions energy: -427.083
where: short stacking energy: -183.127
Base-Backbone interact. energy: -0.313
local terms energy: -205.502811
where:
bonds (distance) C4'-P energy: -39.467
bonds (distance) P-C4' energy: -46.814
flat angles C4'-P-C4' energy: -45.160
flat angles P-C4'-P energy: -33.589
tors. eta vs tors. theta energy: -40.472
Dist. restrs. and SS energy: 8.197 (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: 4
=====================================
Write number: 109
Temperature: 1.221429
Total energy: -579.328234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.328234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.583904 (E_RNA)
where:
Base-Base interactions energy: -396.976
where: short stacking energy: -175.599
Base-Backbone interact. energy: -1.739
local terms energy: -191.868697
where:
bonds (distance) C4'-P energy: -35.966
bonds (distance) P-C4' energy: -45.363
flat angles C4'-P-C4' energy: -41.556
flat angles P-C4'-P energy: -31.934
tors. eta vs tors. theta energy: -37.050
Dist. restrs. and SS energy: 11.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 109
Temperature: 1.285714
Total energy: -512.948199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.948199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.357937 (E_RNA)
where:
Base-Base interactions energy: -368.353
where: short stacking energy: -168.609
Base-Backbone interact. energy: 0.908
local terms energy: -148.912128
where:
bonds (distance) C4'-P energy: -30.059
bonds (distance) P-C4' energy: -34.268
flat angles C4'-P-C4' energy: -31.035
flat angles P-C4'-P energy: -23.381
tors. eta vs tors. theta energy: -30.169
Dist. restrs. and SS energy: 3.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 109
Temperature: 1.350000
Total energy: -485.645313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.645313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.904613 (E_RNA)
where:
Base-Base interactions energy: -332.246
where: short stacking energy: -152.982
Base-Backbone interact. energy: 0.335
local terms energy: -158.993793
where:
bonds (distance) C4'-P energy: -13.687
bonds (distance) P-C4' energy: -46.723
flat angles C4'-P-C4' energy: -45.896
flat angles P-C4'-P energy: -27.631
tors. eta vs tors. theta energy: -25.057
Dist. restrs. and SS energy: 5.259 (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: 1
=====================================
Write number: 110
Temperature: 0.900000
Total energy: -782.277137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.277137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.738938 (E_RNA)
where:
Base-Base interactions energy: -545.949
where: short stacking energy: -248.365
Base-Backbone interact. energy: -0.200
local terms energy: -236.590051
where:
bonds (distance) C4'-P energy: -39.965
bonds (distance) P-C4' energy: -50.701
flat angles C4'-P-C4' energy: -49.863
flat angles P-C4'-P energy: -33.293
tors. eta vs tors. theta energy: -62.768
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 110
Temperature: 0.964286
Total energy: -770.177184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.177184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.582240 (E_RNA)
where:
Base-Base interactions energy: -553.637
where: short stacking energy: -235.942
Base-Backbone interact. energy: -1.425
local terms energy: -220.520093
where:
bonds (distance) C4'-P energy: -29.567
bonds (distance) P-C4' energy: -44.483
flat angles C4'-P-C4' energy: -52.924
flat angles P-C4'-P energy: -37.329
tors. eta vs tors. theta energy: -56.217
Dist. restrs. and SS energy: 5.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 110
Temperature: 1.028571
Total energy: -730.371084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -730.371084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.851261 (E_RNA)
where:
Base-Base interactions energy: -498.448
where: short stacking energy: -222.167
Base-Backbone interact. energy: 0.468
local terms energy: -234.870638
where:
bonds (distance) C4'-P energy: -50.736
bonds (distance) P-C4' energy: -44.543
flat angles C4'-P-C4' energy: -51.374
flat angles P-C4'-P energy: -31.505
tors. eta vs tors. theta energy: -56.712
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: 4, replica: 2
=====================================
Write number: 110
Temperature: 1.092857
Total energy: -636.072270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.072270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.450088 (E_RNA)
where:
Base-Base interactions energy: -432.904
where: short stacking energy: -175.734
Base-Backbone interact. energy: -1.332
local terms energy: -203.214619
where:
bonds (distance) C4'-P energy: -36.748
bonds (distance) P-C4' energy: -43.442
flat angles C4'-P-C4' energy: -47.093
flat angles P-C4'-P energy: -26.360
tors. eta vs tors. theta energy: -49.572
Dist. restrs. and SS energy: 1.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 110
Temperature: 1.157143
Total energy: -588.756768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.756768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.179679 (E_RNA)
where:
Base-Base interactions energy: -406.600
where: short stacking energy: -175.939
Base-Backbone interact. energy: -1.285
local terms energy: -192.295080
where:
bonds (distance) C4'-P energy: -38.914
bonds (distance) P-C4' energy: -39.095
flat angles C4'-P-C4' energy: -40.330
flat angles P-C4'-P energy: -26.398
tors. eta vs tors. theta energy: -47.557
Dist. restrs. and SS energy: 11.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 110
Temperature: 1.221429
Total energy: -599.479746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.479746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.105265 (E_RNA)
where:
Base-Base interactions energy: -409.823
where: short stacking energy: -166.142
Base-Backbone interact. energy: -1.160
local terms energy: -191.121724
where:
bonds (distance) C4'-P energy: -41.258
bonds (distance) P-C4' energy: -37.668
flat angles C4'-P-C4' energy: -47.289
flat angles P-C4'-P energy: -28.732
tors. eta vs tors. theta energy: -36.175
Dist. restrs. and SS energy: 2.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 110
Temperature: 1.285714
Total energy: -523.102693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.102693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.015244 (E_RNA)
where:
Base-Base interactions energy: -358.465
where: short stacking energy: -158.906
Base-Backbone interact. energy: -0.926
local terms energy: -169.624148
where:
bonds (distance) C4'-P energy: -27.413
bonds (distance) P-C4' energy: -45.076
flat angles C4'-P-C4' energy: -37.424
flat angles P-C4'-P energy: -27.491
tors. eta vs tors. theta energy: -32.221
Dist. restrs. and SS energy: 5.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 110
Temperature: 1.350000
Total energy: -479.141238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.141238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.091804 (E_RNA)
where:
Base-Base interactions energy: -325.375
where: short stacking energy: -135.027
Base-Backbone interact. energy: 0.350
local terms energy: -157.067402
where:
bonds (distance) C4'-P energy: -29.897
bonds (distance) P-C4' energy: -31.003
flat angles C4'-P-C4' energy: -46.054
flat angles P-C4'-P energy: -26.684
tors. eta vs tors. theta energy: -23.429
Dist. restrs. and SS energy: 2.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 111
Temperature: 0.900000
Total energy: -812.785873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.785873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.928125 (E_RNA)
where:
Base-Base interactions energy: -573.596
where: short stacking energy: -250.776
Base-Backbone interact. energy: 1.675
local terms energy: -242.006709
where:
bonds (distance) C4'-P energy: -44.462
bonds (distance) P-C4' energy: -45.813
flat angles C4'-P-C4' energy: -52.752
flat angles P-C4'-P energy: -31.576
tors. eta vs tors. theta energy: -67.405
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: 2, replica: 3
=====================================
Write number: 111
Temperature: 0.964286
Total energy: -777.185501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.185501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.414119 (E_RNA)
where:
Base-Base interactions energy: -561.306
where: short stacking energy: -243.718
Base-Backbone interact. energy: -0.679
local terms energy: -219.428896
where:
bonds (distance) C4'-P energy: -35.724
bonds (distance) P-C4' energy: -46.774
flat angles C4'-P-C4' energy: -45.056
flat angles P-C4'-P energy: -33.490
tors. eta vs tors. theta energy: -58.385
Dist. restrs. and SS energy: 4.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 111
Temperature: 1.028571
Total energy: -700.774833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.774833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.987902 (E_RNA)
where:
Base-Base interactions energy: -490.569
where: short stacking energy: -201.096
Base-Backbone interact. energy: 0.148
local terms energy: -212.566992
where:
bonds (distance) C4'-P energy: -43.908
bonds (distance) P-C4' energy: -41.106
flat angles C4'-P-C4' energy: -45.753
flat angles P-C4'-P energy: -32.222
tors. eta vs tors. theta energy: -49.578
Dist. restrs. and SS energy: 2.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 111
Temperature: 1.092857
Total energy: -631.011321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.011321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.529868 (E_RNA)
where:
Base-Base interactions energy: -448.618
where: short stacking energy: -186.484
Base-Backbone interact. energy: -0.822
local terms energy: -182.089354
where:
bonds (distance) C4'-P energy: -39.475
bonds (distance) P-C4' energy: -41.549
flat angles C4'-P-C4' energy: -29.633
flat angles P-C4'-P energy: -29.232
tors. eta vs tors. theta energy: -42.199
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 111
Temperature: 1.157143
Total energy: -605.732281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.732281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.728133 (E_RNA)
where:
Base-Base interactions energy: -415.261
where: short stacking energy: -200.091
Base-Backbone interact. energy: -1.265
local terms energy: -200.202098
where:
bonds (distance) C4'-P energy: -33.077
bonds (distance) P-C4' energy: -38.056
flat angles C4'-P-C4' energy: -50.127
flat angles P-C4'-P energy: -30.412
tors. eta vs tors. theta energy: -48.530
Dist. restrs. and SS energy: 10.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 111
Temperature: 1.221429
Total energy: -608.218413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.218413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.631230 (E_RNA)
where:
Base-Base interactions energy: -420.757
where: short stacking energy: -172.608
Base-Backbone interact. energy: -0.759
local terms energy: -189.115408
where:
bonds (distance) C4'-P energy: -37.780
bonds (distance) P-C4' energy: -43.382
flat angles C4'-P-C4' energy: -41.572
flat angles P-C4'-P energy: -25.733
tors. eta vs tors. theta energy: -40.649
Dist. restrs. and SS energy: 2.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 111
Temperature: 1.285714
Total energy: -529.170508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.170508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.980319 (E_RNA)
where:
Base-Base interactions energy: -356.939
where: short stacking energy: -153.550
Base-Backbone interact. energy: -0.638
local terms energy: -174.404180
where:
bonds (distance) C4'-P energy: -34.627
bonds (distance) P-C4' energy: -42.953
flat angles C4'-P-C4' energy: -37.848
flat angles P-C4'-P energy: -28.513
tors. eta vs tors. theta energy: -30.464
Dist. restrs. and SS energy: 2.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 111
Temperature: 1.350000
Total energy: -466.966343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.966343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.429687 (E_RNA)
where:
Base-Base interactions energy: -316.145
where: short stacking energy: -122.307
Base-Backbone interact. energy: -1.869
local terms energy: -154.415660
where:
bonds (distance) C4'-P energy: -31.702
bonds (distance) P-C4' energy: -38.355
flat angles C4'-P-C4' energy: -43.232
flat angles P-C4'-P energy: -26.828
tors. eta vs tors. theta energy: -14.299
Dist. restrs. and SS energy: 5.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 112
Temperature: 0.900000
Total energy: -815.104658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.104658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.026548 (E_RNA)
where:
Base-Base interactions energy: -561.596
where: short stacking energy: -245.868
Base-Backbone interact. energy: 0.446
local terms energy: -254.876506
where:
bonds (distance) C4'-P energy: -51.186
bonds (distance) P-C4' energy: -45.149
flat angles C4'-P-C4' energy: -54.196
flat angles P-C4'-P energy: -34.400
tors. eta vs tors. theta energy: -69.944
Dist. restrs. and SS energy: 0.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 112
Temperature: 0.964286
Total energy: -782.708384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.708384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.906570 (E_RNA)
where:
Base-Base interactions energy: -565.802
where: short stacking energy: -236.584
Base-Backbone interact. energy: -0.278
local terms energy: -223.826041
where:
bonds (distance) C4'-P energy: -31.298
bonds (distance) P-C4' energy: -41.131
flat angles C4'-P-C4' energy: -53.479
flat angles P-C4'-P energy: -35.310
tors. eta vs tors. theta energy: -62.609
Dist. restrs. and SS energy: 7.198 (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: 8
=====================================
Write number: 112
Temperature: 1.028571
Total energy: -720.447233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.447233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.136203 (E_RNA)
where:
Base-Base interactions energy: -494.087
where: short stacking energy: -196.945
Base-Backbone interact. energy: -2.957
local terms energy: -224.091597
where:
bonds (distance) C4'-P energy: -47.236
bonds (distance) P-C4' energy: -45.628
flat angles C4'-P-C4' energy: -51.663
flat angles P-C4'-P energy: -29.980
tors. eta vs tors. theta energy: -49.585
Dist. restrs. and SS energy: 0.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 112
Temperature: 1.092857
Total energy: -642.149202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.149202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.090163 (E_RNA)
where:
Base-Base interactions energy: -427.678
where: short stacking energy: -193.715
Base-Backbone interact. energy: -0.741
local terms energy: -214.671093
where:
bonds (distance) C4'-P energy: -47.381
bonds (distance) P-C4' energy: -51.171
flat angles C4'-P-C4' energy: -43.017
flat angles P-C4'-P energy: -25.755
tors. eta vs tors. theta energy: -47.347
Dist. restrs. and SS energy: 0.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 112
Temperature: 1.157143
Total energy: -635.446023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.446023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.876313 (E_RNA)
where:
Base-Base interactions energy: -432.569
where: short stacking energy: -186.456
Base-Backbone interact. energy: -0.111
local terms energy: -207.196313
where:
bonds (distance) C4'-P energy: -47.227
bonds (distance) P-C4' energy: -41.324
flat angles C4'-P-C4' energy: -47.220
flat angles P-C4'-P energy: -20.468
tors. eta vs tors. theta energy: -50.958
Dist. restrs. and SS energy: 4.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 112
Temperature: 1.221429
Total energy: -560.969388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.969388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.500513 (E_RNA)
where:
Base-Base interactions energy: -390.647
where: short stacking energy: -180.059
Base-Backbone interact. energy: 1.358
local terms energy: -184.211447
where:
bonds (distance) C4'-P energy: -38.727
bonds (distance) P-C4' energy: -42.015
flat angles C4'-P-C4' energy: -42.886
flat angles P-C4'-P energy: -24.249
tors. eta vs tors. theta energy: -36.335
Dist. restrs. and SS energy: 12.531 (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: 7
=====================================
Write number: 112
Temperature: 1.285714
Total energy: -513.926357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.926357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.091229 (E_RNA)
where:
Base-Base interactions energy: -358.807
where: short stacking energy: -154.212
Base-Backbone interact. energy: -1.945
local terms energy: -156.338935
where:
bonds (distance) C4'-P energy: -29.384
bonds (distance) P-C4' energy: -33.698
flat angles C4'-P-C4' energy: -36.276
flat angles P-C4'-P energy: -27.484
tors. eta vs tors. theta energy: -29.496
Dist. restrs. and SS energy: 3.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 112
Temperature: 1.350000
Total energy: -480.442978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.442978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.126890 (E_RNA)
where:
Base-Base interactions energy: -329.538
where: short stacking energy: -142.786
Base-Backbone interact. energy: -1.266
local terms energy: -153.323307
where:
bonds (distance) C4'-P energy: -38.241
bonds (distance) P-C4' energy: -43.665
flat angles C4'-P-C4' energy: -28.265
flat angles P-C4'-P energy: -18.190
tors. eta vs tors. theta energy: -24.963
Dist. restrs. and SS energy: 3.684 (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: 1
=====================================
Write number: 113
Temperature: 0.900000
Total energy: -808.762496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.762496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.463455 (E_RNA)
where:
Base-Base interactions energy: -557.169
where: short stacking energy: -254.795
Base-Backbone interact. energy: 0.711
local terms energy: -253.004605
where:
bonds (distance) C4'-P energy: -50.558
bonds (distance) P-C4' energy: -43.908
flat angles C4'-P-C4' energy: -45.526
flat angles P-C4'-P energy: -39.405
tors. eta vs tors. theta energy: -73.608
Dist. restrs. and SS energy: 0.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 113
Temperature: 0.964286
Total energy: -772.721512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.721512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.056233 (E_RNA)
where:
Base-Base interactions energy: -548.957
where: short stacking energy: -226.742
Base-Backbone interact. energy: -1.724
local terms energy: -226.375260
where:
bonds (distance) C4'-P energy: -43.858
bonds (distance) P-C4' energy: -42.272
flat angles C4'-P-C4' energy: -49.921
flat angles P-C4'-P energy: -31.901
tors. eta vs tors. theta energy: -58.424
Dist. restrs. and SS energy: 4.335 (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: 8
=====================================
Write number: 113
Temperature: 1.028571
Total energy: -718.003567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -718.003567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.900422 (E_RNA)
where:
Base-Base interactions energy: -514.868
where: short stacking energy: -206.705
Base-Backbone interact. energy: -0.243
local terms energy: -204.789338
where:
bonds (distance) C4'-P energy: -30.574
bonds (distance) P-C4' energy: -47.035
flat angles C4'-P-C4' energy: -44.683
flat angles P-C4'-P energy: -31.439
tors. eta vs tors. theta energy: -51.058
Dist. restrs. and SS energy: 1.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 113
Temperature: 1.092857
Total energy: -661.269402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.269402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.698936 (E_RNA)
where:
Base-Base interactions energy: -458.741
where: short stacking energy: -203.248
Base-Backbone interact. energy: -1.130
local terms energy: -204.827560
where:
bonds (distance) C4'-P energy: -35.657
bonds (distance) P-C4' energy: -53.068
flat angles C4'-P-C4' energy: -44.617
flat angles P-C4'-P energy: -22.356
tors. eta vs tors. theta energy: -49.129
Dist. restrs. and SS energy: 3.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 113
Temperature: 1.157143
Total energy: -632.356755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.356755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.086087 (E_RNA)
where:
Base-Base interactions energy: -432.992
where: short stacking energy: -194.972
Base-Backbone interact. energy: -1.438
local terms energy: -198.656484
where:
bonds (distance) C4'-P energy: -40.772
bonds (distance) P-C4' energy: -41.013
flat angles C4'-P-C4' energy: -37.762
flat angles P-C4'-P energy: -24.281
tors. eta vs tors. theta energy: -54.829
Dist. restrs. and SS energy: 0.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 113
Temperature: 1.221429
Total energy: -549.100149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.100149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.745298 (E_RNA)
where:
Base-Base interactions energy: -392.816
where: short stacking energy: -164.437
Base-Backbone interact. energy: -1.120
local terms energy: -168.809349
where:
bonds (distance) C4'-P energy: -39.277
bonds (distance) P-C4' energy: -33.845
flat angles C4'-P-C4' energy: -35.110
flat angles P-C4'-P energy: -30.388
tors. eta vs tors. theta energy: -30.189
Dist. restrs. and SS energy: 13.645 (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: 7
=====================================
Write number: 113
Temperature: 1.285714
Total energy: -530.011892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.011892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.639505 (E_RNA)
where:
Base-Base interactions energy: -390.547
where: short stacking energy: -174.190
Base-Backbone interact. energy: 0.424
local terms energy: -141.516414
where:
bonds (distance) C4'-P energy: -21.554
bonds (distance) P-C4' energy: -37.938
flat angles C4'-P-C4' energy: -33.811
flat angles P-C4'-P energy: -11.904
tors. eta vs tors. theta energy: -36.309
Dist. restrs. and SS energy: 1.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 113
Temperature: 1.350000
Total energy: -495.541921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.541921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.926724 (E_RNA)
where:
Base-Base interactions energy: -340.289
where: short stacking energy: -144.239
Base-Backbone interact. energy: 0.393
local terms energy: -158.031265
where:
bonds (distance) C4'-P energy: -36.557
bonds (distance) P-C4' energy: -28.203
flat angles C4'-P-C4' energy: -40.479
flat angles P-C4'-P energy: -25.456
tors. eta vs tors. theta energy: -27.336
Dist. restrs. and SS energy: 2.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 114
Temperature: 0.900000
Total energy: -803.690679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.690679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.467036 (E_RNA)
where:
Base-Base interactions energy: -558.814
where: short stacking energy: -243.570
Base-Backbone interact. energy: -0.881
local terms energy: -244.771677
where:
bonds (distance) C4'-P energy: -41.353
bonds (distance) P-C4' energy: -48.735
flat angles C4'-P-C4' energy: -55.200
flat angles P-C4'-P energy: -36.695
tors. eta vs tors. theta energy: -62.788
Dist. restrs. and SS energy: 0.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 114
Temperature: 0.964286
Total energy: -766.786409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -766.786409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.661591 (E_RNA)
where:
Base-Base interactions energy: -540.503
where: short stacking energy: -219.261
Base-Backbone interact. energy: -0.533
local terms energy: -232.625567
where:
bonds (distance) C4'-P energy: -44.292
bonds (distance) P-C4' energy: -43.919
flat angles C4'-P-C4' energy: -53.865
flat angles P-C4'-P energy: -39.573
tors. eta vs tors. theta energy: -50.977
Dist. restrs. and SS energy: 6.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 114
Temperature: 1.028571
Total energy: -712.608074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.608074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.550029 (E_RNA)
where:
Base-Base interactions energy: -505.687
where: short stacking energy: -201.821
Base-Backbone interact. energy: -1.559
local terms energy: -207.303459
where:
bonds (distance) C4'-P energy: -33.664
bonds (distance) P-C4' energy: -49.420
flat angles C4'-P-C4' energy: -48.627
flat angles P-C4'-P energy: -27.497
tors. eta vs tors. theta energy: -48.096
Dist. restrs. and SS energy: 1.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 114
Temperature: 1.092857
Total energy: -672.914049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.914049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.876315 (E_RNA)
where:
Base-Base interactions energy: -449.405
where: short stacking energy: -196.782
Base-Backbone interact. energy: -0.552
local terms energy: -227.511270
where:
bonds (distance) C4'-P energy: -45.772
bonds (distance) P-C4' energy: -48.483
flat angles C4'-P-C4' energy: -51.842
flat angles P-C4'-P energy: -26.810
tors. eta vs tors. theta energy: -54.604
Dist. restrs. and SS energy: 3.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 114
Temperature: 1.157143
Total energy: -654.675776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.675776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.328467 (E_RNA)
where:
Base-Base interactions energy: -454.932
where: short stacking energy: -205.019
Base-Backbone interact. energy: -0.117
local terms energy: -200.279946
where:
bonds (distance) C4'-P energy: -33.989
bonds (distance) P-C4' energy: -47.632
flat angles C4'-P-C4' energy: -47.518
flat angles P-C4'-P energy: -18.134
tors. eta vs tors. theta energy: -53.006
Dist. restrs. and SS energy: 0.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 114
Temperature: 1.221429
Total energy: -541.733031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.733031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.155566 (E_RNA)
where:
Base-Base interactions energy: -371.182
where: short stacking energy: -169.261
Base-Backbone interact. energy: 1.891
local terms energy: -180.864162
where:
bonds (distance) C4'-P energy: -41.730
bonds (distance) P-C4' energy: -38.267
flat angles C4'-P-C4' energy: -42.511
flat angles P-C4'-P energy: -21.176
tors. eta vs tors. theta energy: -37.179
Dist. restrs. and SS energy: 8.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 114
Temperature: 1.285714
Total energy: -540.856285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.856285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.393957 (E_RNA)
where:
Base-Base interactions energy: -359.921
where: short stacking energy: -152.186
Base-Backbone interact. energy: 0.338
local terms energy: -183.811199
where:
bonds (distance) C4'-P energy: -40.476
bonds (distance) P-C4' energy: -44.338
flat angles C4'-P-C4' energy: -39.140
flat angles P-C4'-P energy: -27.634
tors. eta vs tors. theta energy: -32.223
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: 8, replica: 5
=====================================
Write number: 114
Temperature: 1.350000
Total energy: -485.985219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.985219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.425683 (E_RNA)
where:
Base-Base interactions energy: -331.679
where: short stacking energy: -133.096
Base-Backbone interact. energy: -0.432
local terms energy: -157.314290
where:
bonds (distance) C4'-P energy: -36.228
bonds (distance) P-C4' energy: -37.515
flat angles C4'-P-C4' energy: -34.502
flat angles P-C4'-P energy: -16.996
tors. eta vs tors. theta energy: -32.072
Dist. restrs. and SS energy: 3.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 115
Temperature: 0.900000
Total energy: -789.961055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.961055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.724544 (E_RNA)
where:
Base-Base interactions energy: -551.402
where: short stacking energy: -236.812
Base-Backbone interact. energy: -0.148
local terms energy: -239.174835
where:
bonds (distance) C4'-P energy: -40.776
bonds (distance) P-C4' energy: -42.192
flat angles C4'-P-C4' energy: -50.473
flat angles P-C4'-P energy: -37.203
tors. eta vs tors. theta energy: -68.531
Dist. restrs. and SS energy: 0.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 115
Temperature: 0.964286
Total energy: -765.831118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.831118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.514784 (E_RNA)
where:
Base-Base interactions energy: -540.370
where: short stacking energy: -232.701
Base-Backbone interact. energy: 1.308
local terms energy: -232.452885
where:
bonds (distance) C4'-P energy: -44.761
bonds (distance) P-C4' energy: -52.494
flat angles C4'-P-C4' energy: -54.618
flat angles P-C4'-P energy: -30.851
tors. eta vs tors. theta energy: -49.729
Dist. restrs. and SS energy: 5.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 115
Temperature: 1.028571
Total energy: -711.075782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.075782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.205234 (E_RNA)
where:
Base-Base interactions energy: -493.093
where: short stacking energy: -206.766
Base-Backbone interact. energy: -1.125
local terms energy: -218.987197
where:
bonds (distance) C4'-P energy: -40.500
bonds (distance) P-C4' energy: -43.362
flat angles C4'-P-C4' energy: -47.008
flat angles P-C4'-P energy: -33.320
tors. eta vs tors. theta energy: -54.797
Dist. restrs. and SS energy: 2.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 115
Temperature: 1.092857
Total energy: -693.906243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.906243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.184749 (E_RNA)
where:
Base-Base interactions energy: -479.370
where: short stacking energy: -226.480
Base-Backbone interact. energy: -1.671
local terms energy: -217.143477
where:
bonds (distance) C4'-P energy: -45.492
bonds (distance) P-C4' energy: -42.786
flat angles C4'-P-C4' energy: -42.364
flat angles P-C4'-P energy: -28.695
tors. eta vs tors. theta energy: -57.806
Dist. restrs. and SS energy: 4.279 (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: 2
=====================================
Write number: 115
Temperature: 1.157143
Total energy: -651.099306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.099306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.367800 (E_RNA)
where:
Base-Base interactions energy: -443.058
where: short stacking energy: -204.820
Base-Backbone interact. energy: -0.933
local terms energy: -208.376792
where:
bonds (distance) C4'-P energy: -36.007
bonds (distance) P-C4' energy: -39.225
flat angles C4'-P-C4' energy: -52.889
flat angles P-C4'-P energy: -30.908
tors. eta vs tors. theta energy: -49.347
Dist. restrs. and SS energy: 1.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 115
Temperature: 1.221429
Total energy: -570.804259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.804259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.349466 (E_RNA)
where:
Base-Base interactions energy: -397.986
where: short stacking energy: -171.786
Base-Backbone interact. energy: 0.696
local terms energy: -187.060027
where:
bonds (distance) C4'-P energy: -41.945
bonds (distance) P-C4' energy: -39.875
flat angles C4'-P-C4' energy: -33.485
flat angles P-C4'-P energy: -28.042
tors. eta vs tors. theta energy: -43.713
Dist. restrs. and SS energy: 13.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 115
Temperature: 1.285714
Total energy: -511.948973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.948973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.604607 (E_RNA)
where:
Base-Base interactions energy: -342.650
where: short stacking energy: -135.506
Base-Backbone interact. energy: -0.433
local terms energy: -172.521519
where:
bonds (distance) C4'-P energy: -38.423
bonds (distance) P-C4' energy: -39.046
flat angles C4'-P-C4' energy: -44.876
flat angles P-C4'-P energy: -25.594
tors. eta vs tors. theta energy: -24.583
Dist. restrs. and SS energy: 3.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 115
Temperature: 1.350000
Total energy: -478.030200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.030200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.019860 (E_RNA)
where:
Base-Base interactions energy: -346.552
where: short stacking energy: -140.354
Base-Backbone interact. energy: -0.303
local terms energy: -134.164437
where:
bonds (distance) C4'-P energy: -26.370
bonds (distance) P-C4' energy: -24.743
flat angles C4'-P-C4' energy: -33.662
flat angles P-C4'-P energy: -24.805
tors. eta vs tors. theta energy: -24.584
Dist. restrs. and SS energy: 2.990 (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: 3
=====================================
Write number: 116
Temperature: 0.900000
Total energy: -791.089205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.089205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.803128 (E_RNA)
where:
Base-Base interactions energy: -547.641
where: short stacking energy: -235.711
Base-Backbone interact. energy: -0.787
local terms energy: -245.375984
where:
bonds (distance) C4'-P energy: -46.593
bonds (distance) P-C4' energy: -54.852
flat angles C4'-P-C4' energy: -50.046
flat angles P-C4'-P energy: -35.758
tors. eta vs tors. theta energy: -58.126
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: 2, replica: 1
=====================================
Write number: 116
Temperature: 0.964286
Total energy: -783.731926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.731926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.344808 (E_RNA)
where:
Base-Base interactions energy: -551.361
where: short stacking energy: -247.193
Base-Backbone interact. energy: -0.853
local terms energy: -232.130967
where:
bonds (distance) C4'-P energy: -34.799
bonds (distance) P-C4' energy: -49.234
flat angles C4'-P-C4' energy: -49.594
flat angles P-C4'-P energy: -32.454
tors. eta vs tors. theta energy: -66.049
Dist. restrs. and SS energy: 0.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 116
Temperature: 1.028571
Total energy: -700.882412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.882412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.101556 (E_RNA)
where:
Base-Base interactions energy: -483.579
where: short stacking energy: -204.579
Base-Backbone interact. energy: -0.324
local terms energy: -221.199366
where:
bonds (distance) C4'-P energy: -41.103
bonds (distance) P-C4' energy: -49.178
flat angles C4'-P-C4' energy: -42.665
flat angles P-C4'-P energy: -35.400
tors. eta vs tors. theta energy: -52.853
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: 4, replica: 8
=====================================
Write number: 116
Temperature: 1.092857
Total energy: -685.939923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.939923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.670954 (E_RNA)
where:
Base-Base interactions energy: -482.272
where: short stacking energy: -190.872
Base-Backbone interact. energy: -1.795
local terms energy: -203.603690
where:
bonds (distance) C4'-P energy: -37.489
bonds (distance) P-C4' energy: -49.976
flat angles C4'-P-C4' energy: -41.806
flat angles P-C4'-P energy: -27.723
tors. eta vs tors. theta energy: -46.610
Dist. restrs. and SS energy: 1.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 116
Temperature: 1.157143
Total energy: -649.504347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.504347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.033506 (E_RNA)
where:
Base-Base interactions energy: -453.632
where: short stacking energy: -195.914
Base-Backbone interact. energy: 1.674
local terms energy: -199.075058
where:
bonds (distance) C4'-P energy: -38.019
bonds (distance) P-C4' energy: -45.234
flat angles C4'-P-C4' energy: -43.703
flat angles P-C4'-P energy: -29.158
tors. eta vs tors. theta energy: -42.962
Dist. restrs. and SS energy: 1.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 116
Temperature: 1.221429
Total energy: -549.083357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.083357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.018376 (E_RNA)
where:
Base-Base interactions energy: -383.797
where: short stacking energy: -172.565
Base-Backbone interact. energy: 1.554
local terms energy: -179.775970
where:
bonds (distance) C4'-P energy: -40.355
bonds (distance) P-C4' energy: -32.179
flat angles C4'-P-C4' energy: -37.238
flat angles P-C4'-P energy: -34.124
tors. eta vs tors. theta energy: -35.880
Dist. restrs. and SS energy: 12.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 116
Temperature: 1.285714
Total energy: -477.177916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.177916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.613320 (E_RNA)
where:
Base-Base interactions energy: -329.476
where: short stacking energy: -139.543
Base-Backbone interact. energy: 0.488
local terms energy: -153.624675
where:
bonds (distance) C4'-P energy: -37.056
bonds (distance) P-C4' energy: -43.613
flat angles C4'-P-C4' energy: -34.676
flat angles P-C4'-P energy: -19.016
tors. eta vs tors. theta energy: -19.264
Dist. restrs. and SS energy: 5.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 116
Temperature: 1.350000
Total energy: -462.858801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.858801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.877499 (E_RNA)
where:
Base-Base interactions energy: -331.947
where: short stacking energy: -130.445
Base-Backbone interact. energy: -0.454
local terms energy: -136.476478
where:
bonds (distance) C4'-P energy: -23.128
bonds (distance) P-C4' energy: -27.440
flat angles C4'-P-C4' energy: -43.479
flat angles P-C4'-P energy: -12.857
tors. eta vs tors. theta energy: -29.573
Dist. restrs. and SS energy: 6.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 117
Temperature: 0.900000
Total energy: -794.321833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.321833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.115524 (E_RNA)
where:
Base-Base interactions energy: -564.097
where: short stacking energy: -238.030
Base-Backbone interact. energy: -1.124
local terms energy: -234.894894
where:
bonds (distance) C4'-P energy: -48.227
bonds (distance) P-C4' energy: -47.625
flat angles C4'-P-C4' energy: -41.949
flat angles P-C4'-P energy: -37.099
tors. eta vs tors. theta energy: -59.996
Dist. restrs. and SS energy: 5.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 117
Temperature: 0.964286
Total energy: -774.862311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.862311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.640569 (E_RNA)
where:
Base-Base interactions energy: -549.193
where: short stacking energy: -253.525
Base-Backbone interact. energy: -0.756
local terms energy: -225.691388
where:
bonds (distance) C4'-P energy: -41.409
bonds (distance) P-C4' energy: -37.217
flat angles C4'-P-C4' energy: -48.131
flat angles P-C4'-P energy: -33.342
tors. eta vs tors. theta energy: -65.593
Dist. restrs. and SS energy: 0.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 117
Temperature: 1.028571
Total energy: -688.632563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.632563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.548390 (E_RNA)
where:
Base-Base interactions energy: -469.763
where: short stacking energy: -196.664
Base-Backbone interact. energy: -0.363
local terms energy: -223.545702
where:
bonds (distance) C4'-P energy: -43.017
bonds (distance) P-C4' energy: -49.071
flat angles C4'-P-C4' energy: -47.742
flat angles P-C4'-P energy: -30.706
tors. eta vs tors. theta energy: -53.009
Dist. restrs. and SS energy: 3.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.124 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 117
Temperature: 1.092857
Total energy: -677.666751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.666751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.651012 (E_RNA)
where:
Base-Base interactions energy: -483.589
where: short stacking energy: -207.694
Base-Backbone interact. energy: -1.000
local terms energy: -196.062118
where:
bonds (distance) C4'-P energy: -28.591
bonds (distance) P-C4' energy: -48.046
flat angles C4'-P-C4' energy: -40.682
flat angles P-C4'-P energy: -25.738
tors. eta vs tors. theta energy: -53.004
Dist. restrs. and SS energy: 2.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 117
Temperature: 1.157143
Total energy: -627.605834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.605834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.859705 (E_RNA)
where:
Base-Base interactions energy: -423.664
where: short stacking energy: -190.303
Base-Backbone interact. energy: -2.060
local terms energy: -203.135313
where:
bonds (distance) C4'-P energy: -40.421
bonds (distance) P-C4' energy: -51.871
flat angles C4'-P-C4' energy: -43.777
flat angles P-C4'-P energy: -17.280
tors. eta vs tors. theta energy: -49.787
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: 6, replica: 4
=====================================
Write number: 117
Temperature: 1.221429
Total energy: -578.541967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.541967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.201390 (E_RNA)
where:
Base-Base interactions energy: -394.779
where: short stacking energy: -171.612
Base-Backbone interact. energy: -1.754
local terms energy: -193.668389
where:
bonds (distance) C4'-P energy: -35.536
bonds (distance) P-C4' energy: -38.812
flat angles C4'-P-C4' energy: -42.033
flat angles P-C4'-P energy: -33.325
tors. eta vs tors. theta energy: -43.963
Dist. restrs. and SS energy: 11.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 117
Temperature: 1.285714
Total energy: -534.532226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.532226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.746015 (E_RNA)
where:
Base-Base interactions energy: -367.081
where: short stacking energy: -149.583
Base-Backbone interact. energy: -1.390
local terms energy: -172.275360
where:
bonds (distance) C4'-P energy: -40.866
bonds (distance) P-C4' energy: -44.204
flat angles C4'-P-C4' energy: -38.246
flat angles P-C4'-P energy: -19.529
tors. eta vs tors. theta energy: -29.430
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: 8, replica: 7
=====================================
Write number: 117
Temperature: 1.350000
Total energy: -476.060972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.060972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.960151 (E_RNA)
where:
Base-Base interactions energy: -325.716
where: short stacking energy: -146.478
Base-Backbone interact. energy: 0.105
local terms energy: -154.349187
where:
bonds (distance) C4'-P energy: -28.935
bonds (distance) P-C4' energy: -43.526
flat angles C4'-P-C4' energy: -40.649
flat angles P-C4'-P energy: -17.823
tors. eta vs tors. theta energy: -23.415
Dist. restrs. and SS energy: 3.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 118
Temperature: 0.900000
Total energy: -799.026443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.026443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.284772 (E_RNA)
where:
Base-Base interactions energy: -577.847
where: short stacking energy: -251.821
Base-Backbone interact. energy: -0.498
local terms energy: -225.939541
where:
bonds (distance) C4'-P energy: -44.374
bonds (distance) P-C4' energy: -41.919
flat angles C4'-P-C4' energy: -47.932
flat angles P-C4'-P energy: -38.724
tors. eta vs tors. theta energy: -52.990
Dist. restrs. and SS energy: 5.258 (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: 1
=====================================
Write number: 118
Temperature: 0.964286
Total energy: -785.642227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.642227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.462872 (E_RNA)
where:
Base-Base interactions energy: -556.388
where: short stacking energy: -247.739
Base-Backbone interact. energy: 1.666
local terms energy: -231.740576
where:
bonds (distance) C4'-P energy: -40.907
bonds (distance) P-C4' energy: -49.856
flat angles C4'-P-C4' energy: -51.393
flat angles P-C4'-P energy: -26.596
tors. eta vs tors. theta energy: -62.988
Dist. restrs. and SS energy: 0.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 118
Temperature: 1.028571
Total energy: -695.663213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.663213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.505578 (E_RNA)
where:
Base-Base interactions energy: -490.714
where: short stacking energy: -202.898
Base-Backbone interact. energy: -0.286
local terms energy: -207.504938
where:
bonds (distance) C4'-P energy: -47.641
bonds (distance) P-C4' energy: -47.173
flat angles C4'-P-C4' energy: -39.325
flat angles P-C4'-P energy: -25.899
tors. eta vs tors. theta energy: -47.467
Dist. restrs. and SS energy: 2.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 118
Temperature: 1.092857
Total energy: -708.264171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.264171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.186629 (E_RNA)
where:
Base-Base interactions energy: -493.656
where: short stacking energy: -211.297
Base-Backbone interact. energy: -0.567
local terms energy: -217.963921
where:
bonds (distance) C4'-P energy: -46.905
bonds (distance) P-C4' energy: -47.934
flat angles C4'-P-C4' energy: -45.947
flat angles P-C4'-P energy: -24.145
tors. eta vs tors. theta energy: -53.033
Dist. restrs. and SS energy: 3.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 118
Temperature: 1.157143
Total energy: -632.829560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.829560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.838480 (E_RNA)
where:
Base-Base interactions energy: -422.893
where: short stacking energy: -181.040
Base-Backbone interact. energy: 1.578
local terms energy: -212.522987
where:
bonds (distance) C4'-P energy: -42.428
bonds (distance) P-C4' energy: -37.582
flat angles C4'-P-C4' energy: -42.986
flat angles P-C4'-P energy: -33.039
tors. eta vs tors. theta energy: -56.488
Dist. restrs. and SS energy: 1.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 118
Temperature: 1.221429
Total energy: -539.316805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.316805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.885042 (E_RNA)
where:
Base-Base interactions energy: -369.085
where: short stacking energy: -163.560
Base-Backbone interact. energy: -0.312
local terms energy: -179.488206
where:
bonds (distance) C4'-P energy: -42.357
bonds (distance) P-C4' energy: -36.895
flat angles C4'-P-C4' energy: -38.731
flat angles P-C4'-P energy: -24.910
tors. eta vs tors. theta energy: -36.595
Dist. restrs. and SS energy: 9.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 118
Temperature: 1.285714
Total energy: -539.013640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.013640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.377821 (E_RNA)
where:
Base-Base interactions energy: -373.282
where: short stacking energy: -154.277
Base-Backbone interact. energy: -1.894
local terms energy: -171.202368
where:
bonds (distance) C4'-P energy: -32.705
bonds (distance) P-C4' energy: -43.134
flat angles C4'-P-C4' energy: -39.110
flat angles P-C4'-P energy: -22.400
tors. eta vs tors. theta energy: -33.853
Dist. restrs. and SS energy: 7.364 (S_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: 1.350000
Total energy: -487.735991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.735991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.102402 (E_RNA)
where:
Base-Base interactions energy: -341.441
where: short stacking energy: -152.932
Base-Backbone interact. energy: -1.479
local terms energy: -153.182301
where:
bonds (distance) C4'-P energy: -23.312
bonds (distance) P-C4' energy: -35.164
flat angles C4'-P-C4' energy: -34.386
flat angles P-C4'-P energy: -24.095
tors. eta vs tors. theta energy: -36.226
Dist. restrs. and SS energy: 8.366 (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: 3
=====================================
Write number: 119
Temperature: 0.900000
Total energy: -783.201807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.201807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.792192 (E_RNA)
where:
Base-Base interactions energy: -547.804
where: short stacking energy: -241.166
Base-Backbone interact. energy: -1.070
local terms energy: -240.917627
where:
bonds (distance) C4'-P energy: -46.011
bonds (distance) P-C4' energy: -50.676
flat angles C4'-P-C4' energy: -50.148
flat angles P-C4'-P energy: -37.818
tors. eta vs tors. theta energy: -56.265
Dist. restrs. and SS energy: 6.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 119
Temperature: 0.964286
Total energy: -788.724910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.724910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.012364 (E_RNA)
where:
Base-Base interactions energy: -555.290
where: short stacking energy: -256.089
Base-Backbone interact. energy: -1.251
local terms energy: -233.471004
where:
bonds (distance) C4'-P energy: -35.657
bonds (distance) P-C4' energy: -45.242
flat angles C4'-P-C4' energy: -48.167
flat angles P-C4'-P energy: -34.381
tors. eta vs tors. theta energy: -70.024
Dist. restrs. and SS energy: 1.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 119
Temperature: 1.028571
Total energy: -689.861168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.861168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.956774 (E_RNA)
where:
Base-Base interactions energy: -475.579
where: short stacking energy: -194.365
Base-Backbone interact. energy: -1.807
local terms energy: -212.570451
where:
bonds (distance) C4'-P energy: -42.189
bonds (distance) P-C4' energy: -42.973
flat angles C4'-P-C4' energy: -47.164
flat angles P-C4'-P energy: -31.892
tors. eta vs tors. theta energy: -48.353
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: 4, replica: 6
=====================================
Write number: 119
Temperature: 1.092857
Total energy: -685.023207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.023207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.065551 (E_RNA)
where:
Base-Base interactions energy: -476.336
where: short stacking energy: -203.852
Base-Backbone interact. energy: -1.680
local terms energy: -211.050063
where:
bonds (distance) C4'-P energy: -39.067
bonds (distance) P-C4' energy: -41.398
flat angles C4'-P-C4' energy: -38.263
flat angles P-C4'-P energy: -33.877
tors. eta vs tors. theta energy: -58.446
Dist. restrs. and SS energy: 4.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 119
Temperature: 1.157143
Total energy: -636.104817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.104817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.241618 (E_RNA)
where:
Base-Base interactions energy: -441.451
where: short stacking energy: -191.084
Base-Backbone interact. energy: -0.207
local terms energy: -196.583011
where:
bonds (distance) C4'-P energy: -38.932
bonds (distance) P-C4' energy: -31.366
flat angles C4'-P-C4' energy: -48.474
flat angles P-C4'-P energy: -29.209
tors. eta vs tors. theta energy: -48.601
Dist. restrs. and SS energy: 2.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 119
Temperature: 1.221429
Total energy: -572.686386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.686386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.812487 (E_RNA)
where:
Base-Base interactions energy: -398.988
where: short stacking energy: -165.290
Base-Backbone interact. energy: -1.877
local terms energy: -176.946867
where:
bonds (distance) C4'-P energy: -35.840
bonds (distance) P-C4' energy: -41.847
flat angles C4'-P-C4' energy: -34.269
flat angles P-C4'-P energy: -30.100
tors. eta vs tors. theta energy: -34.890
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: 7, replica: 4
=====================================
Write number: 119
Temperature: 1.285714
Total energy: -545.587080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.587080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.706445 (E_RNA)
where:
Base-Base interactions energy: -379.396
where: short stacking energy: -172.111
Base-Backbone interact. energy: 1.654
local terms energy: -180.963581
where:
bonds (distance) C4'-P energy: -35.577
bonds (distance) P-C4' energy: -50.032
flat angles C4'-P-C4' energy: -35.588
flat angles P-C4'-P energy: -21.106
tors. eta vs tors. theta energy: -38.660
Dist. restrs. and SS energy: 13.119 (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: 7
=====================================
Write number: 119
Temperature: 1.350000
Total energy: -486.538764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.538764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.701144 (E_RNA)
where:
Base-Base interactions energy: -346.604
where: short stacking energy: -149.363
Base-Backbone interact. energy: -1.608
local terms energy: -145.489824
where:
bonds (distance) C4'-P energy: -30.991
bonds (distance) P-C4' energy: -39.903
flat angles C4'-P-C4' energy: -35.286
flat angles P-C4'-P energy: -13.768
tors. eta vs tors. theta energy: -25.541
Dist. restrs. and SS energy: 7.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 120
Temperature: 0.900000
Total energy: -810.594807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.594807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.028238 (E_RNA)
where:
Base-Base interactions energy: -564.967
where: short stacking energy: -254.643
Base-Backbone interact. energy: -0.041
local terms energy: -246.019836
where:
bonds (distance) C4'-P energy: -36.743
bonds (distance) P-C4' energy: -46.135
flat angles C4'-P-C4' energy: -51.146
flat angles P-C4'-P energy: -40.968
tors. eta vs tors. theta energy: -71.028
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: 3
=====================================
Write number: 120
Temperature: 0.964286
Total energy: -775.410524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.410524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.018276 (E_RNA)
where:
Base-Base interactions energy: -547.112
where: short stacking energy: -226.644
Base-Backbone interact. energy: 0.034
local terms energy: -233.939902
where:
bonds (distance) C4'-P energy: -42.203
bonds (distance) P-C4' energy: -47.390
flat angles C4'-P-C4' energy: -48.905
flat angles P-C4'-P energy: -37.495
tors. eta vs tors. theta energy: -57.946
Dist. restrs. and SS energy: 5.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 120
Temperature: 1.028571
Total energy: -709.987381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.987381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.463098 (E_RNA)
where:
Base-Base interactions energy: -493.613
where: short stacking energy: -217.656
Base-Backbone interact. energy: -0.164
local terms energy: -217.686729
where:
bonds (distance) C4'-P energy: -41.133
bonds (distance) P-C4' energy: -46.835
flat angles C4'-P-C4' energy: -46.936
flat angles P-C4'-P energy: -27.310
tors. eta vs tors. theta energy: -55.472
Dist. restrs. and SS energy: 1.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 120
Temperature: 1.092857
Total energy: -648.518341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.518341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.656385 (E_RNA)
where:
Base-Base interactions energy: -464.696
where: short stacking energy: -187.691
Base-Backbone interact. energy: -0.501
local terms energy: -190.459115
where:
bonds (distance) C4'-P energy: -37.350
bonds (distance) P-C4' energy: -38.923
flat angles C4'-P-C4' energy: -39.307
flat angles P-C4'-P energy: -27.947
tors. eta vs tors. theta energy: -46.932
Dist. restrs. and SS energy: 7.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 120
Temperature: 1.157143
Total energy: -615.063178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.063178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.496960 (E_RNA)
where:
Base-Base interactions energy: -432.732
where: short stacking energy: -164.444
Base-Backbone interact. energy: 0.023
local terms energy: -184.787203
where:
bonds (distance) C4'-P energy: -43.282
bonds (distance) P-C4' energy: -31.675
flat angles C4'-P-C4' energy: -55.460
flat angles P-C4'-P energy: -25.101
tors. eta vs tors. theta energy: -29.270
Dist. restrs. and SS energy: 2.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 120
Temperature: 1.221429
Total energy: -628.860199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.860199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.862227 (E_RNA)
where:
Base-Base interactions energy: -429.922
where: short stacking energy: -171.624
Base-Backbone interact. energy: -1.430
local terms energy: -198.510980
where:
bonds (distance) C4'-P energy: -33.688
bonds (distance) P-C4' energy: -38.438
flat angles C4'-P-C4' energy: -44.303
flat angles P-C4'-P energy: -37.382
tors. eta vs tors. theta energy: -44.700
Dist. restrs. and SS energy: 1.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 120
Temperature: 1.285714
Total energy: -534.409455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.409455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.728384 (E_RNA)
where:
Base-Base interactions energy: -370.564
where: short stacking energy: -166.119
Base-Backbone interact. energy: 1.991
local terms energy: -177.154973
where:
bonds (distance) C4'-P energy: -25.897
bonds (distance) P-C4' energy: -38.255
flat angles C4'-P-C4' energy: -48.267
flat angles P-C4'-P energy: -28.238
tors. eta vs tors. theta energy: -36.497
Dist. restrs. and SS energy: 11.319 (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: 120
Temperature: 1.350000
Total energy: -516.368272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.368272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.292832 (E_RNA)
where:
Base-Base interactions energy: -362.857
where: short stacking energy: -167.506
Base-Backbone interact. energy: 1.382
local terms energy: -159.818133
where:
bonds (distance) C4'-P energy: -38.408
bonds (distance) P-C4' energy: -37.436
flat angles C4'-P-C4' energy: -34.565
flat angles P-C4'-P energy: -21.346
tors. eta vs tors. theta energy: -28.064
Dist. restrs. and SS energy: 4.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 121
Temperature: 0.900000
Total energy: -808.791427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.791427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.123233 (E_RNA)
where:
Base-Base interactions energy: -554.537
where: short stacking energy: -246.570
Base-Backbone interact. energy: -1.413
local terms energy: -253.172311
where:
bonds (distance) C4'-P energy: -46.005
bonds (distance) P-C4' energy: -44.774
flat angles C4'-P-C4' energy: -51.192
flat angles P-C4'-P energy: -42.113
tors. eta vs tors. theta energy: -69.088
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: 2, replica: 3
=====================================
Write number: 121
Temperature: 0.964286
Total energy: -771.655542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.655542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.698911 (E_RNA)
where:
Base-Base interactions energy: -551.493
where: short stacking energy: -249.020
Base-Backbone interact. energy: -2.735
local terms energy: -222.470642
where:
bonds (distance) C4'-P energy: -43.282
bonds (distance) P-C4' energy: -35.245
flat angles C4'-P-C4' energy: -52.099
flat angles P-C4'-P energy: -34.223
tors. eta vs tors. theta energy: -57.622
Dist. restrs. and SS energy: 5.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 121
Temperature: 1.028571
Total energy: -722.863124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.863124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -723.892400 (E_RNA)
where:
Base-Base interactions energy: -511.523
where: short stacking energy: -213.908
Base-Backbone interact. energy: -0.912
local terms energy: -211.457104
where:
bonds (distance) C4'-P energy: -35.182
bonds (distance) P-C4' energy: -49.348
flat angles C4'-P-C4' energy: -38.328
flat angles P-C4'-P energy: -34.966
tors. eta vs tors. theta energy: -53.633
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: 4, replica: 5
=====================================
Write number: 121
Temperature: 1.092857
Total energy: -612.750245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.750245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.337518 (E_RNA)
where:
Base-Base interactions energy: -429.222
where: short stacking energy: -176.352
Base-Backbone interact. energy: 1.422
local terms energy: -187.536797
where:
bonds (distance) C4'-P energy: -42.459
bonds (distance) P-C4' energy: -42.184
flat angles C4'-P-C4' energy: -45.727
flat angles P-C4'-P energy: -20.847
tors. eta vs tors. theta energy: -36.320
Dist. restrs. and SS energy: 2.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 121
Temperature: 1.157143
Total energy: -621.015736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.015736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.297204 (E_RNA)
where:
Base-Base interactions energy: -442.708
where: short stacking energy: -195.690
Base-Backbone interact. energy: -0.669
local terms energy: -184.795871
where:
bonds (distance) C4'-P energy: -39.700
bonds (distance) P-C4' energy: -38.477
flat angles C4'-P-C4' energy: -39.048
flat angles P-C4'-P energy: -20.116
tors. eta vs tors. theta energy: -47.454
Dist. restrs. and SS energy: 6.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.876 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 121
Temperature: 1.221429
Total energy: -628.241143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.241143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.215059 (E_RNA)
where:
Base-Base interactions energy: -419.195
where: short stacking energy: -171.066
Base-Backbone interact. energy: 1.910
local terms energy: -211.930031
where:
bonds (distance) C4'-P energy: -42.205
bonds (distance) P-C4' energy: -44.238
flat angles C4'-P-C4' energy: -43.381
flat angles P-C4'-P energy: -32.102
tors. eta vs tors. theta energy: -50.005
Dist. restrs. and SS energy: 0.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 121
Temperature: 1.285714
Total energy: -531.285178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.285178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.871395 (E_RNA)
where:
Base-Base interactions energy: -376.645
where: short stacking energy: -148.888
Base-Backbone interact. energy: -0.505
local terms energy: -163.721627
where:
bonds (distance) C4'-P energy: -33.732
bonds (distance) P-C4' energy: -40.716
flat angles C4'-P-C4' energy: -42.546
flat angles P-C4'-P energy: -16.077
tors. eta vs tors. theta energy: -30.651
Dist. restrs. and SS energy: 9.586 (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: 7
=====================================
Write number: 121
Temperature: 1.350000
Total energy: -503.356415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.356415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.059300 (E_RNA)
where:
Base-Base interactions energy: -352.662
where: short stacking energy: -148.054
Base-Backbone interact. energy: -0.711
local terms energy: -154.686375
where:
bonds (distance) C4'-P energy: -31.390
bonds (distance) P-C4' energy: -31.672
flat angles C4'-P-C4' energy: -43.161
flat angles P-C4'-P energy: -24.142
tors. eta vs tors. theta energy: -24.322
Dist. restrs. and SS energy: 4.703 (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: 1
=====================================
Write number: 122
Temperature: 0.900000
Total energy: -807.485062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.485062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.209815 (E_RNA)
where:
Base-Base interactions energy: -559.072
where: short stacking energy: -248.880
Base-Backbone interact. energy: -0.194
local terms energy: -248.943065
where:
bonds (distance) C4'-P energy: -42.876
bonds (distance) P-C4' energy: -52.356
flat angles C4'-P-C4' energy: -53.062
flat angles P-C4'-P energy: -32.376
tors. eta vs tors. theta energy: -68.273
Dist. restrs. and SS energy: 0.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 122
Temperature: 0.964286
Total energy: -778.922253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.922253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.994979 (E_RNA)
where:
Base-Base interactions energy: -539.160
where: short stacking energy: -227.613
Base-Backbone interact. energy: -0.689
local terms energy: -246.146656
where:
bonds (distance) C4'-P energy: -46.378
bonds (distance) P-C4' energy: -55.747
flat angles C4'-P-C4' energy: -49.961
flat angles P-C4'-P energy: -34.979
tors. eta vs tors. theta energy: -59.083
Dist. restrs. and SS energy: 7.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 122
Temperature: 1.028571
Total energy: -726.225025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.225025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.237599 (E_RNA)
where:
Base-Base interactions energy: -515.769
where: short stacking energy: -217.363
Base-Backbone interact. energy: -0.029
local terms energy: -211.439866
where:
bonds (distance) C4'-P energy: -41.029
bonds (distance) P-C4' energy: -33.627
flat angles C4'-P-C4' energy: -47.097
flat angles P-C4'-P energy: -36.151
tors. eta vs tors. theta energy: -53.536
Dist. restrs. and SS energy: 1.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 122
Temperature: 1.092857
Total energy: -626.502099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.502099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.155507 (E_RNA)
where:
Base-Base interactions energy: -444.353
where: short stacking energy: -185.599
Base-Backbone interact. energy: -0.641
local terms energy: -185.161754
where:
bonds (distance) C4'-P energy: -40.728
bonds (distance) P-C4' energy: -37.229
flat angles C4'-P-C4' energy: -38.439
flat angles P-C4'-P energy: -28.254
tors. eta vs tors. theta energy: -40.512
Dist. restrs. and SS energy: 3.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 122
Temperature: 1.157143
Total energy: -621.615651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.615651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.711541 (E_RNA)
where:
Base-Base interactions energy: -441.021
where: short stacking energy: -189.464
Base-Backbone interact. energy: -0.491
local terms energy: -184.839627
where:
bonds (distance) C4'-P energy: -32.963
bonds (distance) P-C4' energy: -39.976
flat angles C4'-P-C4' energy: -36.829
flat angles P-C4'-P energy: -26.751
tors. eta vs tors. theta energy: -48.321
Dist. restrs. and SS energy: 4.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 122
Temperature: 1.221429
Total energy: -598.409870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.409870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.965527 (E_RNA)
where:
Base-Base interactions energy: -409.555
where: short stacking energy: -184.720
Base-Backbone interact. energy: -0.761
local terms energy: -188.649223
where:
bonds (distance) C4'-P energy: -36.404
bonds (distance) P-C4' energy: -47.076
flat angles C4'-P-C4' energy: -42.308
flat angles P-C4'-P energy: -25.471
tors. eta vs tors. theta energy: -37.390
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: 4
=====================================
Write number: 122
Temperature: 1.285714
Total energy: -587.132992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.132992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.473453 (E_RNA)
where:
Base-Base interactions energy: -417.548
where: short stacking energy: -170.015
Base-Backbone interact. energy: 0.254
local terms energy: -180.179668
where:
bonds (distance) C4'-P energy: -39.710
bonds (distance) P-C4' energy: -42.005
flat angles C4'-P-C4' energy: -36.114
flat angles P-C4'-P energy: -28.301
tors. eta vs tors. theta energy: -34.050
Dist. restrs. and SS energy: 10.340 (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: 7
=====================================
Write number: 122
Temperature: 1.350000
Total energy: -499.472879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.472879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.113469 (E_RNA)
where:
Base-Base interactions energy: -336.871
where: short stacking energy: -146.053
Base-Backbone interact. energy: -0.581
local terms energy: -167.661441
where:
bonds (distance) C4'-P energy: -31.782
bonds (distance) P-C4' energy: -40.081
flat angles C4'-P-C4' energy: -44.326
flat angles P-C4'-P energy: -23.355
tors. eta vs tors. theta energy: -28.117
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: 1
=====================================
Write number: 123
Temperature: 0.900000
Total energy: -800.007608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.007608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.352322 (E_RNA)
where:
Base-Base interactions energy: -544.921
where: short stacking energy: -246.949
Base-Backbone interact. energy: -1.083
local terms energy: -254.348440
where:
bonds (distance) C4'-P energy: -51.847
bonds (distance) P-C4' energy: -44.283
flat angles C4'-P-C4' energy: -52.773
flat angles P-C4'-P energy: -35.051
tors. eta vs tors. theta energy: -70.396
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 123
Temperature: 0.964286
Total energy: -782.067424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.067424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.294021 (E_RNA)
where:
Base-Base interactions energy: -552.446
where: short stacking energy: -232.328
Base-Backbone interact. energy: -1.024
local terms energy: -232.823890
where:
bonds (distance) C4'-P energy: -41.063
bonds (distance) P-C4' energy: -48.970
flat angles C4'-P-C4' energy: -52.410
flat angles P-C4'-P energy: -31.529
tors. eta vs tors. theta energy: -58.851
Dist. restrs. and SS energy: 4.227 (S_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: 123
Temperature: 1.028571
Total energy: -730.581336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -730.581336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -731.761138 (E_RNA)
where:
Base-Base interactions energy: -507.512
where: short stacking energy: -213.885
Base-Backbone interact. energy: -0.851
local terms energy: -223.398224
where:
bonds (distance) C4'-P energy: -38.755
bonds (distance) P-C4' energy: -51.776
flat angles C4'-P-C4' energy: -47.439
flat angles P-C4'-P energy: -31.302
tors. eta vs tors. theta energy: -54.127
Dist. restrs. and SS energy: 1.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 123
Temperature: 1.092857
Total energy: -641.568497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.568497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.828582 (E_RNA)
where:
Base-Base interactions energy: -438.129
where: short stacking energy: -174.205
Base-Backbone interact. energy: -0.523
local terms energy: -205.177149
where:
bonds (distance) C4'-P energy: -42.017
bonds (distance) P-C4' energy: -50.597
flat angles C4'-P-C4' energy: -42.365
flat angles P-C4'-P energy: -30.489
tors. eta vs tors. theta energy: -39.708
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: 5, replica: 6
=====================================
Write number: 123
Temperature: 1.157143
Total energy: -628.306258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.306258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.780622 (E_RNA)
where:
Base-Base interactions energy: -423.919
where: short stacking energy: -191.583
Base-Backbone interact. energy: -1.965
local terms energy: -209.281035
where:
bonds (distance) C4'-P energy: -35.812
bonds (distance) P-C4' energy: -47.798
flat angles C4'-P-C4' energy: -46.744
flat angles P-C4'-P energy: -32.225
tors. eta vs tors. theta energy: -46.701
Dist. restrs. and SS energy: 5.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.384 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 123
Temperature: 1.221429
Total energy: -615.456074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.456074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.775877 (E_RNA)
where:
Base-Base interactions energy: -416.396
where: short stacking energy: -175.567
Base-Backbone interact. energy: -1.549
local terms energy: -197.829969
where:
bonds (distance) C4'-P energy: -35.767
bonds (distance) P-C4' energy: -37.634
flat angles C4'-P-C4' energy: -39.911
flat angles P-C4'-P energy: -34.633
tors. eta vs tors. theta energy: -49.885
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: 4
=====================================
Write number: 123
Temperature: 1.285714
Total energy: -564.139235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.139235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.319462 (E_RNA)
where:
Base-Base interactions energy: -387.175
where: short stacking energy: -149.195
Base-Backbone interact. energy: -0.705
local terms energy: -185.439811
where:
bonds (distance) C4'-P energy: -35.495
bonds (distance) P-C4' energy: -43.707
flat angles C4'-P-C4' energy: -42.708
flat angles P-C4'-P energy: -26.229
tors. eta vs tors. theta energy: -37.300
Dist. restrs. and SS energy: 9.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 123
Temperature: 1.350000
Total energy: -505.720097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.720097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.552923 (E_RNA)
where:
Base-Base interactions energy: -328.590
where: short stacking energy: -147.845
Base-Backbone interact. energy: 1.354
local terms energy: -184.316205
where:
bonds (distance) C4'-P energy: -39.153
bonds (distance) P-C4' energy: -49.424
flat angles C4'-P-C4' energy: -35.271
flat angles P-C4'-P energy: -32.245
tors. eta vs tors. theta energy: -28.223
Dist. restrs. and SS energy: 5.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 124
Temperature: 0.900000
Total energy: -816.201746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.201746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.661520 (E_RNA)
where:
Base-Base interactions energy: -568.321
where: short stacking energy: -254.590
Base-Backbone interact. energy: -1.556
local terms energy: -246.784278
where:
bonds (distance) C4'-P energy: -37.027
bonds (distance) P-C4' energy: -49.811
flat angles C4'-P-C4' energy: -49.165
flat angles P-C4'-P energy: -39.737
tors. eta vs tors. theta energy: -71.044
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: 3
=====================================
Write number: 124
Temperature: 0.964286
Total energy: -788.184129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.184129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.950276 (E_RNA)
where:
Base-Base interactions energy: -557.646
where: short stacking energy: -243.307
Base-Backbone interact. energy: -2.028
local terms energy: -232.276475
where:
bonds (distance) C4'-P energy: -36.876
bonds (distance) P-C4' energy: -45.034
flat angles C4'-P-C4' energy: -55.997
flat angles P-C4'-P energy: -35.599
tors. eta vs tors. theta energy: -58.771
Dist. restrs. and SS energy: 3.766 (S_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: 1.028571
Total energy: -719.791823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.791823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.765473 (E_RNA)
where:
Base-Base interactions energy: -491.810
where: short stacking energy: -200.403
Base-Backbone interact. energy: -0.277
local terms energy: -229.678806
where:
bonds (distance) C4'-P energy: -43.020
bonds (distance) P-C4' energy: -49.411
flat angles C4'-P-C4' energy: -49.927
flat angles P-C4'-P energy: -37.961
tors. eta vs tors. theta energy: -49.360
Dist. restrs. and SS energy: 1.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 124
Temperature: 1.092857
Total energy: -632.137906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.137906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.398805 (E_RNA)
where:
Base-Base interactions energy: -423.211
where: short stacking energy: -163.468
Base-Backbone interact. energy: 0.235
local terms energy: -211.422593
where:
bonds (distance) C4'-P energy: -43.760
bonds (distance) P-C4' energy: -46.959
flat angles C4'-P-C4' energy: -45.523
flat angles P-C4'-P energy: -36.537
tors. eta vs tors. theta energy: -38.644
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: 5, replica: 6
=====================================
Write number: 124
Temperature: 1.157143
Total energy: -629.427727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.427727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.343860 (E_RNA)
where:
Base-Base interactions energy: -438.354
where: short stacking energy: -185.423
Base-Backbone interact. energy: -0.785
local terms energy: -193.204673
where:
bonds (distance) C4'-P energy: -31.522
bonds (distance) P-C4' energy: -44.232
flat angles C4'-P-C4' energy: -40.999
flat angles P-C4'-P energy: -32.456
tors. eta vs tors. theta energy: -43.995
Dist. restrs. and SS energy: 2.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 124
Temperature: 1.221429
Total energy: -600.721026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.721026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.985129 (E_RNA)
where:
Base-Base interactions energy: -402.568
where: short stacking energy: -161.773
Base-Backbone interact. energy: -0.616
local terms energy: -198.801292
where:
bonds (distance) C4'-P energy: -44.317
bonds (distance) P-C4' energy: -41.291
flat angles C4'-P-C4' energy: -35.175
flat angles P-C4'-P energy: -30.669
tors. eta vs tors. theta energy: -47.349
Dist. restrs. and SS energy: 1.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 124
Temperature: 1.285714
Total energy: -546.928949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.928949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.501851 (E_RNA)
where:
Base-Base interactions energy: -380.288
where: short stacking energy: -145.655
Base-Backbone interact. energy: -0.470
local terms energy: -172.744611
where:
bonds (distance) C4'-P energy: -40.777
bonds (distance) P-C4' energy: -37.083
flat angles C4'-P-C4' energy: -41.694
flat angles P-C4'-P energy: -24.372
tors. eta vs tors. theta energy: -28.818
Dist. restrs. and SS energy: 6.573 (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: 7
=====================================
Write number: 124
Temperature: 1.350000
Total energy: -537.956898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.956898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.226547 (E_RNA)
where:
Base-Base interactions energy: -372.751
where: short stacking energy: -157.190
Base-Backbone interact. energy: 1.563
local terms energy: -167.038304
where:
bonds (distance) C4'-P energy: -31.136
bonds (distance) P-C4' energy: -45.236
flat angles C4'-P-C4' energy: -28.342
flat angles P-C4'-P energy: -23.311
tors. eta vs tors. theta energy: -39.013
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: 1, replica: 1
=====================================
Write number: 125
Temperature: 0.900000
Total energy: -813.558222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.558222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.061712 (E_RNA)
where:
Base-Base interactions energy: -566.354
where: short stacking energy: -255.746
Base-Backbone interact. energy: -0.492
local terms energy: -247.215183
where:
bonds (distance) C4'-P energy: -44.360
bonds (distance) P-C4' energy: -47.861
flat angles C4'-P-C4' energy: -51.349
flat angles P-C4'-P energy: -33.532
tors. eta vs tors. theta energy: -70.114
Dist. restrs. and SS energy: 0.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 125
Temperature: 0.964286
Total energy: -782.082644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.082644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.536894 (E_RNA)
where:
Base-Base interactions energy: -544.749
where: short stacking energy: -241.181
Base-Backbone interact. energy: -0.822
local terms energy: -239.965456
where:
bonds (distance) C4'-P energy: -44.723
bonds (distance) P-C4' energy: -41.993
flat angles C4'-P-C4' energy: -52.300
flat angles P-C4'-P energy: -40.132
tors. eta vs tors. theta energy: -60.818
Dist. restrs. and SS energy: 3.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 125
Temperature: 1.028571
Total energy: -715.942269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.942269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.771302 (E_RNA)
where:
Base-Base interactions energy: -500.617
where: short stacking energy: -212.421
Base-Backbone interact. energy: 0.206
local terms energy: -216.360583
where:
bonds (distance) C4'-P energy: -42.992
bonds (distance) P-C4' energy: -42.576
flat angles C4'-P-C4' energy: -46.344
flat angles P-C4'-P energy: -32.486
tors. eta vs tors. theta energy: -51.962
Dist. restrs. and SS energy: 0.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 125
Temperature: 1.092857
Total energy: -677.045515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.045515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.324416 (E_RNA)
where:
Base-Base interactions energy: -467.396
where: short stacking energy: -198.028
Base-Backbone interact. energy: 0.060
local terms energy: -213.833632
where:
bonds (distance) C4'-P energy: -39.518
bonds (distance) P-C4' energy: -35.539
flat angles C4'-P-C4' energy: -51.197
flat angles P-C4'-P energy: -32.794
tors. eta vs tors. theta energy: -54.786
Dist. restrs. and SS energy: 3.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.845 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 125
Temperature: 1.157143
Total energy: -597.103780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.103780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.198755 (E_RNA)
where:
Base-Base interactions energy: -413.728
where: short stacking energy: -174.619
Base-Backbone interact. energy: -2.573
local terms energy: -183.897668
where:
bonds (distance) C4'-P energy: -37.704
bonds (distance) P-C4' energy: -42.246
flat angles C4'-P-C4' energy: -51.463
flat angles P-C4'-P energy: -15.193
tors. eta vs tors. theta energy: -37.291
Dist. restrs. and SS energy: 3.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 125
Temperature: 1.221429
Total energy: -623.171235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.171235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.576916 (E_RNA)
where:
Base-Base interactions energy: -429.795
where: short stacking energy: -183.028
Base-Backbone interact. energy: -0.559
local terms energy: -194.223203
where:
bonds (distance) C4'-P energy: -32.734
bonds (distance) P-C4' energy: -43.979
flat angles C4'-P-C4' energy: -45.671
flat angles P-C4'-P energy: -31.127
tors. eta vs tors. theta energy: -40.713
Dist. restrs. and SS energy: 1.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 125
Temperature: 1.285714
Total energy: -563.707966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.707966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.707816 (E_RNA)
where:
Base-Base interactions energy: -385.500
where: short stacking energy: -169.879
Base-Backbone interact. energy: -0.529
local terms energy: -185.679341
where:
bonds (distance) C4'-P energy: -32.104
bonds (distance) P-C4' energy: -46.338
flat angles C4'-P-C4' energy: -44.880
flat angles P-C4'-P energy: -22.785
tors. eta vs tors. theta energy: -39.572
Dist. restrs. and SS energy: 8.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 125
Temperature: 1.350000
Total energy: -528.884061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.884061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.245052 (E_RNA)
where:
Base-Base interactions energy: -360.724
where: short stacking energy: -155.458
Base-Backbone interact. energy: -0.445
local terms energy: -168.076173
where:
bonds (distance) C4'-P energy: -30.136
bonds (distance) P-C4' energy: -31.411
flat angles C4'-P-C4' energy: -44.043
flat angles P-C4'-P energy: -25.927
tors. eta vs tors. theta energy: -36.559
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: 1, replica: 1
=====================================
Write number: 126
Temperature: 0.900000
Total energy: -822.524730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.524730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.009142 (E_RNA)
where:
Base-Base interactions energy: -562.352
where: short stacking energy: -256.080
Base-Backbone interact. energy: 0.228
local terms energy: -260.885170
where:
bonds (distance) C4'-P energy: -48.153
bonds (distance) P-C4' energy: -47.135
flat angles C4'-P-C4' energy: -56.417
flat angles P-C4'-P energy: -35.196
tors. eta vs tors. theta energy: -73.983
Dist. restrs. and SS energy: 0.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 126
Temperature: 0.964286
Total energy: -774.377841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.377841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.264594 (E_RNA)
where:
Base-Base interactions energy: -544.365
where: short stacking energy: -237.221
Base-Backbone interact. energy: -0.311
local terms energy: -232.588817
where:
bonds (distance) C4'-P energy: -47.414
bonds (distance) P-C4' energy: -40.020
flat angles C4'-P-C4' energy: -49.659
flat angles P-C4'-P energy: -35.841
tors. eta vs tors. theta energy: -59.654
Dist. restrs. and SS energy: 2.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 126
Temperature: 1.028571
Total energy: -694.330136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.330136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.103031 (E_RNA)
where:
Base-Base interactions energy: -502.879
where: short stacking energy: -206.812
Base-Backbone interact. energy: 0.368
local terms energy: -192.592355
where:
bonds (distance) C4'-P energy: -38.105
bonds (distance) P-C4' energy: -39.421
flat angles C4'-P-C4' energy: -39.944
flat angles P-C4'-P energy: -24.227
tors. eta vs tors. theta energy: -50.894
Dist. restrs. and SS energy: 0.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 126
Temperature: 1.092857
Total energy: -663.833425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.833425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.107750 (E_RNA)
where:
Base-Base interactions energy: -452.215
where: short stacking energy: -193.399
Base-Backbone interact. energy: 0.807
local terms energy: -214.699642
where:
bonds (distance) C4'-P energy: -48.393
bonds (distance) P-C4' energy: -43.970
flat angles C4'-P-C4' energy: -41.430
flat angles P-C4'-P energy: -28.986
tors. eta vs tors. theta energy: -51.921
Dist. restrs. and SS energy: 2.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 126
Temperature: 1.157143
Total energy: -631.680184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.680184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.495799 (E_RNA)
where:
Base-Base interactions energy: -436.680
where: short stacking energy: -186.003
Base-Backbone interact. energy: -0.936
local terms energy: -194.879531
where:
bonds (distance) C4'-P energy: -37.958
bonds (distance) P-C4' energy: -46.888
flat angles C4'-P-C4' energy: -43.146
flat angles P-C4'-P energy: -18.830
tors. eta vs tors. theta energy: -48.057
Dist. restrs. and SS energy: 0.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 126
Temperature: 1.221429
Total energy: -604.904022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.904022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.667811 (E_RNA)
where:
Base-Base interactions energy: -435.572
where: short stacking energy: -197.748
Base-Backbone interact. energy: -1.843
local terms energy: -172.252655
where:
bonds (distance) C4'-P energy: -26.862
bonds (distance) P-C4' energy: -41.298
flat angles C4'-P-C4' energy: -35.730
flat angles P-C4'-P energy: -25.106
tors. eta vs tors. theta energy: -43.257
Dist. restrs. and SS energy: 4.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 126
Temperature: 1.285714
Total energy: -518.179832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.179832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.508889 (E_RNA)
where:
Base-Base interactions energy: -371.597
where: short stacking energy: -165.127
Base-Backbone interact. energy: -0.056
local terms energy: -155.855822
where:
bonds (distance) C4'-P energy: -26.621
bonds (distance) P-C4' energy: -34.315
flat angles C4'-P-C4' energy: -43.595
flat angles P-C4'-P energy: -21.345
tors. eta vs tors. theta energy: -29.980
Dist. restrs. and SS energy: 9.329 (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: 7
=====================================
Write number: 126
Temperature: 1.350000
Total energy: -485.337555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.337555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.992461 (E_RNA)
where:
Base-Base interactions energy: -325.140
where: short stacking energy: -165.397
Base-Backbone interact. energy: 3.651
local terms energy: -168.503624
where:
bonds (distance) C4'-P energy: -33.852
bonds (distance) P-C4' energy: -44.502
flat angles C4'-P-C4' energy: -34.722
flat angles P-C4'-P energy: -24.213
tors. eta vs tors. theta energy: -31.215
Dist. restrs. and SS energy: 4.655 (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: 1
=====================================
Write number: 127
Temperature: 0.900000
Total energy: -806.533871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.533871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.773544 (E_RNA)
where:
Base-Base interactions energy: -560.400
where: short stacking energy: -260.874
Base-Backbone interact. energy: -0.297
local terms energy: -247.076072
where:
bonds (distance) C4'-P energy: -42.444
bonds (distance) P-C4' energy: -50.802
flat angles C4'-P-C4' energy: -48.358
flat angles P-C4'-P energy: -37.181
tors. eta vs tors. theta energy: -68.291
Dist. restrs. and SS energy: 1.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 127
Temperature: 0.964286
Total energy: -794.211764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.211764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.763781 (E_RNA)
where:
Base-Base interactions energy: -547.379
where: short stacking energy: -233.138
Base-Backbone interact. energy: -0.077
local terms energy: -249.308165
where:
bonds (distance) C4'-P energy: -47.734
bonds (distance) P-C4' energy: -50.190
flat angles C4'-P-C4' energy: -50.475
flat angles P-C4'-P energy: -41.870
tors. eta vs tors. theta energy: -59.039
Dist. restrs. and SS energy: 2.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 127
Temperature: 1.028571
Total energy: -719.136722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.136722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.398409 (E_RNA)
where:
Base-Base interactions energy: -508.873
where: short stacking energy: -193.337
Base-Backbone interact. energy: -1.556
local terms energy: -209.970269
where:
bonds (distance) C4'-P energy: -38.908
bonds (distance) P-C4' energy: -40.100
flat angles C4'-P-C4' energy: -49.729
flat angles P-C4'-P energy: -35.296
tors. eta vs tors. theta energy: -45.937
Dist. restrs. and SS energy: 1.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 127
Temperature: 1.092857
Total energy: -649.695809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.695809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.372903 (E_RNA)
where:
Base-Base interactions energy: -445.097
where: short stacking energy: -189.736
Base-Backbone interact. energy: -0.538
local terms energy: -205.737532
where:
bonds (distance) C4'-P energy: -38.035
bonds (distance) P-C4' energy: -35.856
flat angles C4'-P-C4' energy: -55.839
flat angles P-C4'-P energy: -27.054
tors. eta vs tors. theta energy: -48.954
Dist. restrs. and SS energy: 1.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 127
Temperature: 1.157143
Total energy: -668.830868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.830868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.072901 (E_RNA)
where:
Base-Base interactions energy: -448.788
where: short stacking energy: -194.451
Base-Backbone interact. energy: -0.085
local terms energy: -221.200722
where:
bonds (distance) C4'-P energy: -42.173
bonds (distance) P-C4' energy: -48.313
flat angles C4'-P-C4' energy: -46.929
flat angles P-C4'-P energy: -31.422
tors. eta vs tors. theta energy: -52.364
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: 6, replica: 5
=====================================
Write number: 127
Temperature: 1.221429
Total energy: -592.452967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.452967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.210449 (E_RNA)
where:
Base-Base interactions energy: -428.210
where: short stacking energy: -173.545
Base-Backbone interact. energy: -1.821
local terms energy: -170.180215
where:
bonds (distance) C4'-P energy: -27.151
bonds (distance) P-C4' energy: -34.279
flat angles C4'-P-C4' energy: -46.198
flat angles P-C4'-P energy: -29.179
tors. eta vs tors. theta energy: -33.374
Dist. restrs. and SS energy: 7.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 127
Temperature: 1.285714
Total energy: -568.912449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.912449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.081107 (E_RNA)
where:
Base-Base interactions energy: -388.050
where: short stacking energy: -165.371
Base-Backbone interact. energy: 4.990
local terms energy: -196.021115
where:
bonds (distance) C4'-P energy: -25.691
bonds (distance) P-C4' energy: -42.757
flat angles C4'-P-C4' energy: -49.284
flat angles P-C4'-P energy: -33.430
tors. eta vs tors. theta energy: -44.859
Dist. restrs. and SS energy: 10.169 (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: 7
=====================================
Write number: 127
Temperature: 1.350000
Total energy: -469.240526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.240526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.395359 (E_RNA)
where:
Base-Base interactions energy: -316.091
where: short stacking energy: -134.198
Base-Backbone interact. energy: -0.776
local terms energy: -156.527759
where:
bonds (distance) C4'-P energy: -39.496
bonds (distance) P-C4' energy: -38.175
flat angles C4'-P-C4' energy: -36.279
flat angles P-C4'-P energy: -19.033
tors. eta vs tors. theta energy: -23.545
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: 3
=====================================
Write number: 128
Temperature: 0.900000
Total energy: -804.446850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.446850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.587279 (E_RNA)
where:
Base-Base interactions energy: -550.728
where: short stacking energy: -245.051
Base-Backbone interact. energy: 0.546
local terms energy: -256.405089
where:
bonds (distance) C4'-P energy: -51.389
bonds (distance) P-C4' energy: -57.832
flat angles C4'-P-C4' energy: -50.892
flat angles P-C4'-P energy: -35.750
tors. eta vs tors. theta energy: -60.542
Dist. restrs. and SS energy: 2.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 128
Temperature: 0.964286
Total energy: -798.582448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.582448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.414525 (E_RNA)
where:
Base-Base interactions energy: -552.142
where: short stacking energy: -255.594
Base-Backbone interact. energy: -1.096
local terms energy: -246.176578
where:
bonds (distance) C4'-P energy: -41.325
bonds (distance) P-C4' energy: -44.431
flat angles C4'-P-C4' energy: -55.303
flat angles P-C4'-P energy: -34.789
tors. eta vs tors. theta energy: -70.329
Dist. restrs. and SS energy: 0.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 128
Temperature: 1.028571
Total energy: -704.948767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.948767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.595007 (E_RNA)
where:
Base-Base interactions energy: -489.204
where: short stacking energy: -203.727
Base-Backbone interact. energy: -0.494
local terms energy: -216.896863
where:
bonds (distance) C4'-P energy: -43.187
bonds (distance) P-C4' energy: -46.577
flat angles C4'-P-C4' energy: -48.615
flat angles P-C4'-P energy: -30.829
tors. eta vs tors. theta energy: -47.690
Dist. restrs. and SS energy: 1.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 128
Temperature: 1.092857
Total energy: -689.881668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.881668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.693529 (E_RNA)
where:
Base-Base interactions energy: -472.835
where: short stacking energy: -215.112
Base-Backbone interact. energy: 4.063
local terms energy: -221.921013
where:
bonds (distance) C4'-P energy: -43.058
bonds (distance) P-C4' energy: -43.996
flat angles C4'-P-C4' energy: -43.750
flat angles P-C4'-P energy: -35.712
tors. eta vs tors. theta energy: -55.405
Dist. restrs. and SS energy: 0.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 128
Temperature: 1.157143
Total energy: -665.137924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.137924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.226613 (E_RNA)
where:
Base-Base interactions energy: -457.844
where: short stacking energy: -202.178
Base-Backbone interact. energy: -0.618
local terms energy: -210.764270
where:
bonds (distance) C4'-P energy: -40.724
bonds (distance) P-C4' energy: -39.377
flat angles C4'-P-C4' energy: -46.519
flat angles P-C4'-P energy: -31.629
tors. eta vs tors. theta energy: -52.514
Dist. restrs. and SS energy: 4.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 128
Temperature: 1.221429
Total energy: -592.816321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.816321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.761722 (E_RNA)
where:
Base-Base interactions energy: -406.291
where: short stacking energy: -160.141
Base-Backbone interact. energy: -2.276
local terms energy: -187.195404
where:
bonds (distance) C4'-P energy: -40.154
bonds (distance) P-C4' energy: -40.904
flat angles C4'-P-C4' energy: -34.873
flat angles P-C4'-P energy: -30.086
tors. eta vs tors. theta energy: -41.178
Dist. restrs. and SS energy: 2.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 128
Temperature: 1.285714
Total energy: -540.385039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.385039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.461217 (E_RNA)
where:
Base-Base interactions energy: -384.148
where: short stacking energy: -166.797
Base-Backbone interact. energy: 0.244
local terms energy: -167.556990
where:
bonds (distance) C4'-P energy: -36.525
bonds (distance) P-C4' energy: -38.963
flat angles C4'-P-C4' energy: -35.329
flat angles P-C4'-P energy: -17.529
tors. eta vs tors. theta energy: -39.211
Dist. restrs. and SS energy: 11.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 128
Temperature: 1.350000
Total energy: -495.627693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.627693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.587948 (E_RNA)
where:
Base-Base interactions energy: -342.334
where: short stacking energy: -156.449
Base-Backbone interact. energy: -0.506
local terms energy: -158.747535
where:
bonds (distance) C4'-P energy: -28.473
bonds (distance) P-C4' energy: -40.850
flat angles C4'-P-C4' energy: -36.574
flat angles P-C4'-P energy: -22.667
tors. eta vs tors. theta energy: -30.183
Dist. restrs. and SS energy: 5.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 129
Temperature: 0.900000
Total energy: -792.987500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.987500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.907963 (E_RNA)
where:
Base-Base interactions energy: -565.609
where: short stacking energy: -249.854
Base-Backbone interact. energy: 1.069
local terms energy: -230.367781
where:
bonds (distance) C4'-P energy: -44.300
bonds (distance) P-C4' energy: -47.278
flat angles C4'-P-C4' energy: -53.790
flat angles P-C4'-P energy: -22.575
tors. eta vs tors. theta energy: -62.425
Dist. restrs. and SS energy: 1.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 129
Temperature: 0.964286
Total energy: -767.015476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.015476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.384636 (E_RNA)
where:
Base-Base interactions energy: -540.155
where: short stacking energy: -246.807
Base-Backbone interact. energy: -0.496
local terms energy: -226.733741
where:
bonds (distance) C4'-P energy: -35.442
bonds (distance) P-C4' energy: -43.296
flat angles C4'-P-C4' energy: -47.819
flat angles P-C4'-P energy: -35.830
tors. eta vs tors. theta energy: -64.346
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: 3, replica: 8
=====================================
Write number: 129
Temperature: 1.028571
Total energy: -714.429420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.429420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.808580 (E_RNA)
where:
Base-Base interactions energy: -494.685
where: short stacking energy: -224.598
Base-Backbone interact. energy: -0.710
local terms energy: -219.413248
where:
bonds (distance) C4'-P energy: -51.108
bonds (distance) P-C4' energy: -50.398
flat angles C4'-P-C4' energy: -35.770
flat angles P-C4'-P energy: -28.465
tors. eta vs tors. theta energy: -53.672
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 129
Temperature: 1.092857
Total energy: -676.102904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.102904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.364977 (E_RNA)
where:
Base-Base interactions energy: -466.973
where: short stacking energy: -211.148
Base-Backbone interact. energy: -0.975
local terms energy: -211.416944
where:
bonds (distance) C4'-P energy: -37.536
bonds (distance) P-C4' energy: -41.592
flat angles C4'-P-C4' energy: -40.787
flat angles P-C4'-P energy: -34.211
tors. eta vs tors. theta energy: -57.290
Dist. restrs. and SS energy: 3.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 129
Temperature: 1.157143
Total energy: -637.728166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.728166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.414480 (E_RNA)
where:
Base-Base interactions energy: -424.364
where: short stacking energy: -185.711
Base-Backbone interact. energy: -1.732
local terms energy: -212.318620
where:
bonds (distance) C4'-P energy: -41.162
bonds (distance) P-C4' energy: -42.234
flat angles C4'-P-C4' energy: -45.065
flat angles P-C4'-P energy: -33.795
tors. eta vs tors. theta energy: -50.063
Dist. restrs. and SS energy: 0.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 129
Temperature: 1.221429
Total energy: -621.330374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.330374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.707226 (E_RNA)
where:
Base-Base interactions energy: -429.229
where: short stacking energy: -183.642
Base-Backbone interact. energy: -1.740
local terms energy: -198.738048
where:
bonds (distance) C4'-P energy: -38.311
bonds (distance) P-C4' energy: -40.303
flat angles C4'-P-C4' energy: -48.652
flat angles P-C4'-P energy: -24.629
tors. eta vs tors. theta energy: -46.843
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: 7, replica: 4
=====================================
Write number: 129
Temperature: 1.285714
Total energy: -543.266813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.266813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.750043 (E_RNA)
where:
Base-Base interactions energy: -378.479
where: short stacking energy: -157.545
Base-Backbone interact. energy: -1.812
local terms energy: -172.458919
where:
bonds (distance) C4'-P energy: -35.577
bonds (distance) P-C4' energy: -32.483
flat angles C4'-P-C4' energy: -39.973
flat angles P-C4'-P energy: -31.411
tors. eta vs tors. theta energy: -33.015
Dist. restrs. and SS energy: 9.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 129
Temperature: 1.350000
Total energy: -499.403683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.403683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.555063 (E_RNA)
where:
Base-Base interactions energy: -318.188
where: short stacking energy: -134.795
Base-Backbone interact. energy: 0.252
local terms energy: -183.618945
where:
bonds (distance) C4'-P energy: -37.121
bonds (distance) P-C4' energy: -41.334
flat angles C4'-P-C4' energy: -46.714
flat angles P-C4'-P energy: -28.037
tors. eta vs tors. theta energy: -30.413
Dist. restrs. and SS energy: 2.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 130
Temperature: 0.900000
Total energy: -793.219714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.219714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.055290 (E_RNA)
where:
Base-Base interactions energy: -569.897
where: short stacking energy: -245.447
Base-Backbone interact. energy: 1.527
local terms energy: -227.685124
where:
bonds (distance) C4'-P energy: -40.808
bonds (distance) P-C4' energy: -42.061
flat angles C4'-P-C4' energy: -49.290
flat angles P-C4'-P energy: -32.469
tors. eta vs tors. theta energy: -63.056
Dist. restrs. and SS energy: 2.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 130
Temperature: 0.964286
Total energy: -787.704072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.704072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.258417 (E_RNA)
where:
Base-Base interactions energy: -557.756
where: short stacking energy: -246.369
Base-Backbone interact. energy: -0.493
local terms energy: -230.008952
where:
bonds (distance) C4'-P energy: -32.618
bonds (distance) P-C4' energy: -43.020
flat angles C4'-P-C4' energy: -56.985
flat angles P-C4'-P energy: -32.485
tors. eta vs tors. theta energy: -64.901
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: 3, replica: 8
=====================================
Write number: 130
Temperature: 1.028571
Total energy: -748.777380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.777380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.542093 (E_RNA)
where:
Base-Base interactions energy: -530.306
where: short stacking energy: -238.928
Base-Backbone interact. energy: -0.009
local terms energy: -219.227006
where:
bonds (distance) C4'-P energy: -44.282
bonds (distance) P-C4' energy: -38.786
flat angles C4'-P-C4' energy: -49.524
flat angles P-C4'-P energy: -25.341
tors. eta vs tors. theta energy: -61.294
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: 6
=====================================
Write number: 130
Temperature: 1.092857
Total energy: -668.809467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.809467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.566472 (E_RNA)
where:
Base-Base interactions energy: -458.191
where: short stacking energy: -207.760
Base-Backbone interact. energy: -0.644
local terms energy: -212.730607
where:
bonds (distance) C4'-P energy: -35.343
bonds (distance) P-C4' energy: -48.630
flat angles C4'-P-C4' energy: -48.063
flat angles P-C4'-P energy: -28.572
tors. eta vs tors. theta energy: -52.123
Dist. restrs. and SS energy: 2.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 130
Temperature: 1.157143
Total energy: -700.085834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.085834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.056695 (E_RNA)
where:
Base-Base interactions energy: -484.049
where: short stacking energy: -199.343
Base-Backbone interact. energy: -0.088
local terms energy: -223.920014
where:
bonds (distance) C4'-P energy: -47.313
bonds (distance) P-C4' energy: -44.741
flat angles C4'-P-C4' energy: -47.756
flat angles P-C4'-P energy: -31.106
tors. eta vs tors. theta energy: -53.003
Dist. restrs. and SS energy: 7.971 (S_DIST_RNA)
chem. 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: 1.221429
Total energy: -640.748303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.748303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.248711 (E_RNA)
where:
Base-Base interactions energy: -438.745
where: short stacking energy: -199.150
Base-Backbone interact. energy: -0.939
local terms energy: -201.564826
where:
bonds (distance) C4'-P energy: -34.191
bonds (distance) P-C4' energy: -43.192
flat angles C4'-P-C4' energy: -46.417
flat angles P-C4'-P energy: -25.046
tors. eta vs tors. theta energy: -52.719
Dist. restrs. and SS energy: 0.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 130
Temperature: 1.285714
Total energy: -513.202672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.202672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.491333 (E_RNA)
where:
Base-Base interactions energy: -345.397
where: short stacking energy: -154.902
Base-Backbone interact. energy: -3.200
local terms energy: -172.894509
where:
bonds (distance) C4'-P energy: -29.889
bonds (distance) P-C4' energy: -40.438
flat angles C4'-P-C4' energy: -48.227
flat angles P-C4'-P energy: -21.191
tors. eta vs tors. theta energy: -33.150
Dist. restrs. and SS energy: 8.289 (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: 4
=====================================
Write number: 130
Temperature: 1.350000
Total energy: -560.153739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.153739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.314546 (E_RNA)
where:
Base-Base interactions energy: -391.923
where: short stacking energy: -175.264
Base-Backbone interact. energy: -1.832
local terms energy: -171.559554
where:
bonds (distance) C4'-P energy: -45.875
bonds (distance) P-C4' energy: -28.712
flat angles C4'-P-C4' energy: -38.747
flat angles P-C4'-P energy: -20.754
tors. eta vs tors. theta energy: -37.472
Dist. restrs. and SS energy: 5.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 131
Temperature: 0.900000
Total energy: -799.245775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.245775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.581156 (E_RNA)
where:
Base-Base interactions energy: -562.099
where: short stacking energy: -253.300
Base-Backbone interact. energy: 0.979
local terms energy: -241.460441
where:
bonds (distance) C4'-P energy: -48.743
bonds (distance) P-C4' energy: -42.934
flat angles C4'-P-C4' energy: -53.677
flat angles P-C4'-P energy: -34.432
tors. eta vs tors. theta energy: -61.675
Dist. restrs. and SS energy: 3.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 131
Temperature: 0.964286
Total energy: -779.626630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.626630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.436656 (E_RNA)
where:
Base-Base interactions energy: -533.381
where: short stacking energy: -234.350
Base-Backbone interact. energy: -0.207
local terms energy: -246.848627
where:
bonds (distance) C4'-P energy: -37.340
bonds (distance) P-C4' energy: -51.563
flat angles C4'-P-C4' energy: -50.890
flat angles P-C4'-P energy: -38.996
tors. eta vs tors. theta energy: -68.059
Dist. restrs. and SS energy: 0.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 131
Temperature: 1.028571
Total energy: -743.378119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -743.378119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.399330 (E_RNA)
where:
Base-Base interactions energy: -525.829
where: short stacking energy: -229.555
Base-Backbone interact. energy: 1.159
local terms energy: -219.729172
where:
bonds (distance) C4'-P energy: -40.070
bonds (distance) P-C4' energy: -41.031
flat angles C4'-P-C4' energy: -43.367
flat angles P-C4'-P energy: -35.809
tors. eta vs tors. theta energy: -59.453
Dist. restrs. and SS energy: 1.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 131
Temperature: 1.092857
Total energy: -695.379822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.379822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.422156 (E_RNA)
where:
Base-Base interactions energy: -472.347
where: short stacking energy: -190.751
Base-Backbone interact. energy: -1.567
local terms energy: -227.508909
where:
bonds (distance) C4'-P energy: -46.839
bonds (distance) P-C4' energy: -47.741
flat angles C4'-P-C4' energy: -45.885
flat angles P-C4'-P energy: -30.738
tors. eta vs tors. theta energy: -56.307
Dist. restrs. and SS energy: 6.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 131
Temperature: 1.157143
Total energy: -656.147474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.147474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.884620 (E_RNA)
where:
Base-Base interactions energy: -447.202
where: short stacking energy: -189.319
Base-Backbone interact. energy: -0.173
local terms energy: -213.949968
where:
bonds (distance) C4'-P energy: -43.493
bonds (distance) P-C4' energy: -51.820
flat angles C4'-P-C4' energy: -37.451
flat angles P-C4'-P energy: -32.430
tors. eta vs tors. theta energy: -48.756
Dist. restrs. and SS energy: 4.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 131
Temperature: 1.221429
Total energy: -598.269861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.269861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.194121 (E_RNA)
where:
Base-Base interactions energy: -403.878
where: short stacking energy: -173.953
Base-Backbone interact. energy: 0.422
local terms energy: -195.738282
where:
bonds (distance) C4'-P energy: -42.763
bonds (distance) P-C4' energy: -43.815
flat angles C4'-P-C4' energy: -43.552
flat angles P-C4'-P energy: -22.544
tors. eta vs tors. theta energy: -43.063
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: 7, replica: 7
=====================================
Write number: 131
Temperature: 1.285714
Total energy: -539.486287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.486287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.860899 (E_RNA)
where:
Base-Base interactions energy: -370.474
where: short stacking energy: -168.942
Base-Backbone interact. energy: -0.378
local terms energy: -170.008562
where:
bonds (distance) C4'-P energy: -38.522
bonds (distance) P-C4' energy: -37.665
flat angles C4'-P-C4' energy: -38.365
flat angles P-C4'-P energy: -25.594
tors. eta vs tors. theta energy: -29.862
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: 8, replica: 4
=====================================
Write number: 131
Temperature: 1.350000
Total energy: -533.111195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.111195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.324805 (E_RNA)
where:
Base-Base interactions energy: -362.162
where: short stacking energy: -157.659
Base-Backbone interact. energy: -1.378
local terms energy: -172.784672
where:
bonds (distance) C4'-P energy: -39.563
bonds (distance) P-C4' energy: -27.737
flat angles C4'-P-C4' energy: -39.941
flat angles P-C4'-P energy: -26.407
tors. eta vs tors. theta energy: -39.135
Dist. restrs. and SS energy: 3.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 132
Temperature: 0.900000
Total energy: -801.468579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.468579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.633605 (E_RNA)
where:
Base-Base interactions energy: -569.978
where: short stacking energy: -258.342
Base-Backbone interact. energy: 0.808
local terms energy: -235.463243
where:
bonds (distance) C4'-P energy: -44.622
bonds (distance) P-C4' energy: -42.499
flat angles C4'-P-C4' energy: -48.827
flat angles P-C4'-P energy: -36.939
tors. eta vs tors. theta energy: -62.577
Dist. restrs. and SS energy: 3.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 132
Temperature: 0.964286
Total energy: -771.632878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.632878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.705976 (E_RNA)
where:
Base-Base interactions energy: -537.527
where: short stacking energy: -247.386
Base-Backbone interact. energy: -1.056
local terms energy: -234.122545
where:
bonds (distance) C4'-P energy: -39.957
bonds (distance) P-C4' energy: -44.434
flat angles C4'-P-C4' energy: -48.110
flat angles P-C4'-P energy: -35.403
tors. eta vs tors. theta energy: -66.219
Dist. restrs. and SS energy: 1.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 132
Temperature: 1.028571
Total energy: -737.769490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.769490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -741.819303 (E_RNA)
where:
Base-Base interactions energy: -522.932
where: short stacking energy: -231.859
Base-Backbone interact. energy: -1.012
local terms energy: -217.875007
where:
bonds (distance) C4'-P energy: -49.538
bonds (distance) P-C4' energy: -39.147
flat angles C4'-P-C4' energy: -48.870
flat angles P-C4'-P energy: -18.150
tors. eta vs tors. theta energy: -62.170
Dist. restrs. and SS energy: 4.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 132
Temperature: 1.092857
Total energy: -701.648021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.648021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.274640 (E_RNA)
where:
Base-Base interactions energy: -495.091
where: short stacking energy: -200.481
Base-Backbone interact. energy: 0.048
local terms energy: -207.401857
where:
bonds (distance) C4'-P energy: -32.326
bonds (distance) P-C4' energy: -43.271
flat angles C4'-P-C4' energy: -44.268
flat angles P-C4'-P energy: -33.809
tors. eta vs tors. theta energy: -53.728
Dist. restrs. and SS energy: 0.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 132
Temperature: 1.157143
Total energy: -636.731798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.731798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.352385 (E_RNA)
where:
Base-Base interactions energy: -440.612
where: short stacking energy: -196.426
Base-Backbone interact. energy: -0.375
local terms energy: -197.364642
where:
bonds (distance) C4'-P energy: -32.662
bonds (distance) P-C4' energy: -43.598
flat angles C4'-P-C4' energy: -44.451
flat angles P-C4'-P energy: -32.425
tors. eta vs tors. theta energy: -44.229
Dist. restrs. and SS energy: 1.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 132
Temperature: 1.221429
Total energy: -606.022428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.022428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.862358 (E_RNA)
where:
Base-Base interactions energy: -433.859
where: short stacking energy: -189.446
Base-Backbone interact. energy: -0.559
local terms energy: -176.444234
where:
bonds (distance) C4'-P energy: -31.123
bonds (distance) P-C4' energy: -33.445
flat angles C4'-P-C4' energy: -40.843
flat angles P-C4'-P energy: -23.068
tors. eta vs tors. theta energy: -47.965
Dist. restrs. and SS energy: 4.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 132
Temperature: 1.285714
Total energy: -600.597148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.597148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.181034 (E_RNA)
where:
Base-Base interactions energy: -411.444
where: short stacking energy: -172.435
Base-Backbone interact. energy: -0.262
local terms energy: -195.475255
where:
bonds (distance) C4'-P energy: -40.775
bonds (distance) P-C4' energy: -45.584
flat angles C4'-P-C4' energy: -42.713
flat angles P-C4'-P energy: -28.054
tors. eta vs tors. theta energy: -38.350
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: 8, replica: 7
=====================================
Write number: 132
Temperature: 1.350000
Total energy: -538.146673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.146673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.100428 (E_RNA)
where:
Base-Base interactions energy: -372.887
where: short stacking energy: -170.793
Base-Backbone interact. energy: 0.153
local terms energy: -167.366546
where:
bonds (distance) C4'-P energy: -32.153
bonds (distance) P-C4' energy: -42.351
flat angles C4'-P-C4' energy: -38.175
flat angles P-C4'-P energy: -23.543
tors. eta vs tors. theta energy: -31.145
Dist. restrs. and SS energy: 1.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 133
Temperature: 0.900000
Total energy: -813.929526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.929526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.685590 (E_RNA)
where:
Base-Base interactions energy: -573.225
where: short stacking energy: -243.349
Base-Backbone interact. energy: 0.276
local terms energy: -243.736238
where:
bonds (distance) C4'-P energy: -45.444
bonds (distance) P-C4' energy: -43.220
flat angles C4'-P-C4' energy: -57.475
flat angles P-C4'-P energy: -37.161
tors. eta vs tors. theta energy: -60.436
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: 2, replica: 1
=====================================
Write number: 133
Temperature: 0.964286
Total energy: -781.843430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.843430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.282479 (E_RNA)
where:
Base-Base interactions energy: -539.633
where: short stacking energy: -242.208
Base-Backbone interact. energy: -0.480
local terms energy: -242.168983
where:
bonds (distance) C4'-P energy: -43.659
bonds (distance) P-C4' energy: -45.905
flat angles C4'-P-C4' energy: -54.421
flat angles P-C4'-P energy: -32.827
tors. eta vs tors. theta energy: -65.358
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: 5
=====================================
Write number: 133
Temperature: 1.028571
Total energy: -762.351666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.351666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.012315 (E_RNA)
where:
Base-Base interactions energy: -530.768
where: short stacking energy: -235.550
Base-Backbone interact. energy: -0.159
local terms energy: -235.085346
where:
bonds (distance) C4'-P energy: -32.369
bonds (distance) P-C4' energy: -51.763
flat angles C4'-P-C4' energy: -52.756
flat angles P-C4'-P energy: -32.500
tors. eta vs tors. theta energy: -65.697
Dist. restrs. and SS energy: 3.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 133
Temperature: 1.092857
Total energy: -679.457994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.457994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.370948 (E_RNA)
where:
Base-Base interactions energy: -474.642
where: short stacking energy: -194.804
Base-Backbone interact. energy: 1.160
local terms energy: -206.889119
where:
bonds (distance) C4'-P energy: -37.277
bonds (distance) P-C4' energy: -42.990
flat angles C4'-P-C4' energy: -46.320
flat angles P-C4'-P energy: -24.837
tors. eta vs tors. theta energy: -55.465
Dist. restrs. and SS energy: 0.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 133
Temperature: 1.157143
Total energy: -656.535165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.535165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.643524 (E_RNA)
where:
Base-Base interactions energy: -449.437
where: short stacking energy: -196.707
Base-Backbone interact. energy: 0.061
local terms energy: -208.266738
where:
bonds (distance) C4'-P energy: -34.250
bonds (distance) P-C4' energy: -42.235
flat angles C4'-P-C4' energy: -48.937
flat angles P-C4'-P energy: -30.109
tors. eta vs tors. theta energy: -52.737
Dist. restrs. and SS energy: 1.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 133
Temperature: 1.221429
Total energy: -605.559559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.559559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.804708 (E_RNA)
where:
Base-Base interactions energy: -418.162
where: short stacking energy: -170.988
Base-Backbone interact. energy: 0.080
local terms energy: -194.723133
where:
bonds (distance) C4'-P energy: -42.279
bonds (distance) P-C4' energy: -47.436
flat angles C4'-P-C4' energy: -39.515
flat angles P-C4'-P energy: -26.965
tors. eta vs tors. theta energy: -38.528
Dist. restrs. and SS energy: 7.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 133
Temperature: 1.285714
Total energy: -573.593998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.593998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.164630 (E_RNA)
where:
Base-Base interactions energy: -387.607
where: short stacking energy: -172.461
Base-Backbone interact. energy: -1.009
local terms energy: -188.548014
where:
bonds (distance) C4'-P energy: -41.058
bonds (distance) P-C4' energy: -33.096
flat angles C4'-P-C4' energy: -37.387
flat angles P-C4'-P energy: -30.610
tors. eta vs tors. theta energy: -46.397
Dist. restrs. and SS energy: 3.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 133
Temperature: 1.350000
Total energy: -509.534209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.534209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.940369 (E_RNA)
where:
Base-Base interactions energy: -347.065
where: short stacking energy: -154.994
Base-Backbone interact. energy: 0.533
local terms energy: -166.407545
where:
bonds (distance) C4'-P energy: -45.460
bonds (distance) P-C4' energy: -30.540
flat angles C4'-P-C4' energy: -40.244
flat angles P-C4'-P energy: -24.729
tors. eta vs tors. theta energy: -25.434
Dist. restrs. and SS energy: 3.406 (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: 3
=====================================
Write number: 134
Temperature: 0.900000
Total energy: -806.943038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.943038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.574682 (E_RNA)
where:
Base-Base interactions energy: -562.048
where: short stacking energy: -237.005
Base-Backbone interact. energy: 1.531
local terms energy: -249.057730
where:
bonds (distance) C4'-P energy: -47.058
bonds (distance) P-C4' energy: -51.161
flat angles C4'-P-C4' energy: -52.117
flat angles P-C4'-P energy: -37.490
tors. eta vs tors. theta energy: -61.233
Dist. restrs. and SS energy: 2.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 134
Temperature: 0.964286
Total energy: -788.633250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.633250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.006423 (E_RNA)
where:
Base-Base interactions energy: -542.901
where: short stacking energy: -241.711
Base-Backbone interact. energy: -1.560
local terms energy: -244.545199
where:
bonds (distance) C4'-P energy: -45.033
bonds (distance) P-C4' energy: -44.496
flat angles C4'-P-C4' energy: -49.901
flat angles P-C4'-P energy: -37.065
tors. eta vs tors. theta energy: -68.050
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: 5
=====================================
Write number: 134
Temperature: 1.028571
Total energy: -759.560092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.560092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.677842 (E_RNA)
where:
Base-Base interactions energy: -529.482
where: short stacking energy: -228.872
Base-Backbone interact. energy: -0.152
local terms energy: -233.044040
where:
bonds (distance) C4'-P energy: -35.768
bonds (distance) P-C4' energy: -50.658
flat angles C4'-P-C4' energy: -49.295
flat angles P-C4'-P energy: -32.385
tors. eta vs tors. theta energy: -64.938
Dist. restrs. and SS energy: 3.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 134
Temperature: 1.092857
Total energy: -662.350245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.350245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.195833 (E_RNA)
where:
Base-Base interactions energy: -443.166
where: short stacking energy: -183.669
Base-Backbone interact. energy: 0.555
local terms energy: -220.584911
where:
bonds (distance) C4'-P energy: -51.804
bonds (distance) P-C4' energy: -42.473
flat angles C4'-P-C4' energy: -50.932
flat angles P-C4'-P energy: -24.240
tors. eta vs tors. theta energy: -51.136
Dist. restrs. and SS energy: 0.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 134
Temperature: 1.157143
Total energy: -660.216801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.216801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.501688 (E_RNA)
where:
Base-Base interactions energy: -447.896
where: short stacking energy: -187.499
Base-Backbone interact. energy: -1.164
local terms energy: -211.441353
where:
bonds (distance) C4'-P energy: -46.689
bonds (distance) P-C4' energy: -40.893
flat angles C4'-P-C4' energy: -41.142
flat angles P-C4'-P energy: -34.710
tors. eta vs tors. theta energy: -48.007
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: 4
=====================================
Write number: 134
Temperature: 1.221429
Total energy: -643.673520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.673520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.123418 (E_RNA)
where:
Base-Base interactions energy: -467.071
where: short stacking energy: -208.731
Base-Backbone interact. energy: -2.085
local terms energy: -180.967471
where:
bonds (distance) C4'-P energy: -31.331
bonds (distance) P-C4' energy: -29.622
flat angles C4'-P-C4' energy: -43.129
flat angles P-C4'-P energy: -28.578
tors. eta vs tors. theta energy: -48.308
Dist. restrs. and SS energy: 6.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 134
Temperature: 1.285714
Total energy: -546.966706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.966706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.349354 (E_RNA)
where:
Base-Base interactions energy: -381.478
where: short stacking energy: -178.651
Base-Backbone interact. energy: 0.017
local terms energy: -173.888676
where:
bonds (distance) C4'-P energy: -40.421
bonds (distance) P-C4' energy: -37.969
flat angles C4'-P-C4' energy: -33.181
flat angles P-C4'-P energy: -25.069
tors. eta vs tors. theta energy: -37.249
Dist. restrs. and SS energy: 8.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 134
Temperature: 1.350000
Total energy: -475.317334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.317334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.822061 (E_RNA)
where:
Base-Base interactions energy: -319.199
where: short stacking energy: -137.514
Base-Backbone interact. energy: -1.931
local terms energy: -160.692158
where:
bonds (distance) C4'-P energy: -37.892
bonds (distance) P-C4' energy: -39.073
flat angles C4'-P-C4' energy: -32.245
flat angles P-C4'-P energy: -15.785
tors. eta vs tors. theta energy: -35.697
Dist. restrs. and SS energy: 6.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 135
Temperature: 0.900000
Total energy: -784.509273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.509273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.471676 (E_RNA)
where:
Base-Base interactions energy: -567.198
where: short stacking energy: -246.519
Base-Backbone interact. energy: -1.297
local terms energy: -217.976497
where:
bonds (distance) C4'-P energy: -44.227
bonds (distance) P-C4' energy: -40.134
flat angles C4'-P-C4' energy: -48.815
flat angles P-C4'-P energy: -27.457
tors. eta vs tors. theta energy: -57.343
Dist. restrs. and SS energy: 1.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 135
Temperature: 0.964286
Total energy: -791.410472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.410472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.174547 (E_RNA)
where:
Base-Base interactions energy: -537.475
where: short stacking energy: -245.401
Base-Backbone interact. energy: -0.328
local terms energy: -254.370831
where:
bonds (distance) C4'-P energy: -55.048
bonds (distance) P-C4' energy: -45.207
flat angles C4'-P-C4' energy: -54.320
flat angles P-C4'-P energy: -30.809
tors. eta vs tors. theta energy: -68.988
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: 3, replica: 5
=====================================
Write number: 135
Temperature: 1.028571
Total energy: -770.401341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.401341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.770583 (E_RNA)
where:
Base-Base interactions energy: -547.655
where: short stacking energy: -235.213
Base-Backbone interact. energy: 0.245
local terms energy: -226.361284
where:
bonds (distance) C4'-P energy: -43.684
bonds (distance) P-C4' energy: -45.858
flat angles C4'-P-C4' energy: -42.952
flat angles P-C4'-P energy: -29.597
tors. eta vs tors. theta energy: -64.270
Dist. restrs. and SS energy: 3.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 135
Temperature: 1.092857
Total energy: -678.269074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.269074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.820218 (E_RNA)
where:
Base-Base interactions energy: -472.747
where: short stacking energy: -210.034
Base-Backbone interact. energy: -1.004
local terms energy: -205.069336
where:
bonds (distance) C4'-P energy: -46.580
bonds (distance) P-C4' energy: -40.915
flat angles C4'-P-C4' energy: -39.401
flat angles P-C4'-P energy: -29.403
tors. eta vs tors. theta energy: -48.770
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: 5, replica: 8
=====================================
Write number: 135
Temperature: 1.157143
Total energy: -650.345866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.345866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.971809 (E_RNA)
where:
Base-Base interactions energy: -441.068
where: short stacking energy: -178.823
Base-Backbone interact. energy: -0.444
local terms energy: -210.458946
where:
bonds (distance) C4'-P energy: -39.908
bonds (distance) P-C4' energy: -45.554
flat angles C4'-P-C4' energy: -45.506
flat angles P-C4'-P energy: -32.892
tors. eta vs tors. theta energy: -46.599
Dist. restrs. and SS energy: 1.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 135
Temperature: 1.221429
Total energy: -618.557831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.557831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.237085 (E_RNA)
where:
Base-Base interactions energy: -433.431
where: short stacking energy: -176.900
Base-Backbone interact. energy: -0.650
local terms energy: -191.156138
where:
bonds (distance) C4'-P energy: -38.733
bonds (distance) P-C4' energy: -43.015
flat angles C4'-P-C4' energy: -37.011
flat angles P-C4'-P energy: -25.103
tors. eta vs tors. theta energy: -47.295
Dist. restrs. and SS energy: 6.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 135
Temperature: 1.285714
Total energy: -526.562298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.562298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.599999 (E_RNA)
where:
Base-Base interactions energy: -366.423
where: short stacking energy: -150.918
Base-Backbone interact. energy: -0.793
local terms energy: -162.383570
where:
bonds (distance) C4'-P energy: -34.019
bonds (distance) P-C4' energy: -27.323
flat angles C4'-P-C4' energy: -41.920
flat angles P-C4'-P energy: -23.271
tors. eta vs tors. theta energy: -35.850
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: 8, replica: 7
=====================================
Write number: 135
Temperature: 1.350000
Total energy: -475.991338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.991338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.145800 (E_RNA)
where:
Base-Base interactions energy: -319.097
where: short stacking energy: -131.085
Base-Backbone interact. energy: -0.228
local terms energy: -160.820346
where:
bonds (distance) C4'-P energy: -39.944
bonds (distance) P-C4' energy: -30.128
flat angles C4'-P-C4' energy: -38.470
flat angles P-C4'-P energy: -26.642
tors. eta vs tors. theta energy: -25.637
Dist. restrs. and SS energy: 4.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 136
Temperature: 0.900000
Total energy: -782.685993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.685993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.294141 (E_RNA)
where:
Base-Base interactions energy: -557.700
where: short stacking energy: -230.260
Base-Backbone interact. energy: -0.924
local terms energy: -225.670377
where:
bonds (distance) C4'-P energy: -45.920
bonds (distance) P-C4' energy: -44.363
flat angles C4'-P-C4' energy: -53.144
flat angles P-C4'-P energy: -26.192
tors. eta vs tors. theta energy: -56.052
Dist. restrs. and SS energy: 1.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 136
Temperature: 0.964286
Total energy: -787.979817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.979817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.652329 (E_RNA)
where:
Base-Base interactions energy: -553.699
where: short stacking energy: -251.706
Base-Backbone interact. energy: -0.524
local terms energy: -234.429852
where:
bonds (distance) C4'-P energy: -37.161
bonds (distance) P-C4' energy: -40.547
flat angles C4'-P-C4' energy: -50.182
flat angles P-C4'-P energy: -35.992
tors. eta vs tors. theta energy: -70.548
Dist. restrs. and SS energy: 0.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 136
Temperature: 1.028571
Total energy: -756.695807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.695807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.300598 (E_RNA)
where:
Base-Base interactions energy: -535.913
where: short stacking energy: -225.317
Base-Backbone interact. energy: 0.478
local terms energy: -224.865469
where:
bonds (distance) C4'-P energy: -44.298
bonds (distance) P-C4' energy: -32.754
flat angles C4'-P-C4' energy: -51.345
flat angles P-C4'-P energy: -32.704
tors. eta vs tors. theta energy: -63.764
Dist. restrs. and SS energy: 3.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 136
Temperature: 1.092857
Total energy: -662.399083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.399083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.174831 (E_RNA)
where:
Base-Base interactions energy: -462.609
where: short stacking energy: -203.623
Base-Backbone interact. energy: -0.780
local terms energy: -199.785086
where:
bonds (distance) C4'-P energy: -29.154
bonds (distance) P-C4' energy: -39.571
flat angles C4'-P-C4' energy: -46.538
flat angles P-C4'-P energy: -27.418
tors. eta vs tors. theta energy: -57.104
Dist. restrs. and SS energy: 0.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 136
Temperature: 1.157143
Total energy: -617.604341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.604341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.127280 (E_RNA)
where:
Base-Base interactions energy: -423.197
where: short stacking energy: -177.171
Base-Backbone interact. energy: -0.335
local terms energy: -194.595489
where:
bonds (distance) C4'-P energy: -41.223
bonds (distance) P-C4' energy: -44.845
flat angles C4'-P-C4' energy: -42.784
flat angles P-C4'-P energy: -24.333
tors. eta vs tors. theta energy: -41.410
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: 4
=====================================
Write number: 136
Temperature: 1.221429
Total energy: -610.625588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.625588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.390664 (E_RNA)
where:
Base-Base interactions energy: -437.973
where: short stacking energy: -182.355
Base-Backbone interact. energy: -0.893
local terms energy: -183.525179
where:
bonds (distance) C4'-P energy: -30.311
bonds (distance) P-C4' energy: -29.912
flat angles C4'-P-C4' energy: -45.072
flat angles P-C4'-P energy: -35.333
tors. eta vs tors. theta energy: -42.897
Dist. restrs. and SS energy: 11.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 136
Temperature: 1.285714
Total energy: -519.499196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.499196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.219635 (E_RNA)
where:
Base-Base interactions energy: -347.157
where: short stacking energy: -145.468
Base-Backbone interact. energy: 2.253
local terms energy: -180.314997
where:
bonds (distance) C4'-P energy: -40.984
bonds (distance) P-C4' energy: -39.395
flat angles C4'-P-C4' energy: -39.192
flat angles P-C4'-P energy: -28.326
tors. eta vs tors. theta energy: -32.418
Dist. restrs. and SS energy: 5.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 136
Temperature: 1.350000
Total energy: -477.335929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.335929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.925532 (E_RNA)
where:
Base-Base interactions energy: -318.818
where: short stacking energy: -147.516
Base-Backbone interact. energy: -0.378
local terms energy: -163.729670
where:
bonds (distance) C4'-P energy: -35.151
bonds (distance) P-C4' energy: -44.127
flat angles C4'-P-C4' energy: -39.722
flat angles P-C4'-P energy: -14.777
tors. eta vs tors. theta energy: -29.953
Dist. restrs. and SS energy: 5.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 137
Temperature: 0.900000
Total energy: -779.898447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.898447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.285653 (E_RNA)
where:
Base-Base interactions energy: -541.369
where: short stacking energy: -227.990
Base-Backbone interact. energy: -0.398
local terms energy: -239.518876
where:
bonds (distance) C4'-P energy: -42.179
bonds (distance) P-C4' energy: -47.725
flat angles C4'-P-C4' energy: -52.437
flat angles P-C4'-P energy: -33.506
tors. eta vs tors. theta energy: -63.672
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: 2, replica: 1
=====================================
Write number: 137
Temperature: 0.964286
Total energy: -777.164468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.164468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.363634 (E_RNA)
where:
Base-Base interactions energy: -541.788
where: short stacking energy: -242.443
Base-Backbone interact. energy: -1.390
local terms energy: -234.185066
where:
bonds (distance) C4'-P energy: -38.368
bonds (distance) P-C4' energy: -43.534
flat angles C4'-P-C4' energy: -51.994
flat angles P-C4'-P energy: -36.484
tors. eta vs tors. theta energy: -63.805
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: 3, replica: 5
=====================================
Write number: 137
Temperature: 1.028571
Total energy: -730.817703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -730.817703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.895852 (E_RNA)
where:
Base-Base interactions energy: -504.247
where: short stacking energy: -214.723
Base-Backbone interact. energy: -0.685
local terms energy: -227.963401
where:
bonds (distance) C4'-P energy: -47.460
bonds (distance) P-C4' energy: -40.133
flat angles C4'-P-C4' energy: -45.725
flat angles P-C4'-P energy: -34.824
tors. eta vs tors. theta energy: -59.822
Dist. restrs. and SS energy: 2.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 137
Temperature: 1.092857
Total energy: -701.780769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.780769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.463770 (E_RNA)
where:
Base-Base interactions energy: -491.979
where: short stacking energy: -217.796
Base-Backbone interact. energy: -1.638
local terms energy: -208.846362
where:
bonds (distance) C4'-P energy: -45.456
bonds (distance) P-C4' energy: -40.661
flat angles C4'-P-C4' energy: -36.912
flat angles P-C4'-P energy: -28.466
tors. eta vs tors. theta energy: -57.351
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: 5, replica: 8
=====================================
Write number: 137
Temperature: 1.157143
Total energy: -639.434061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.434061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.110842 (E_RNA)
where:
Base-Base interactions energy: -443.347
where: short stacking energy: -199.417
Base-Backbone interact. energy: -0.125
local terms energy: -197.639383
where:
bonds (distance) C4'-P energy: -37.883
bonds (distance) P-C4' energy: -41.241
flat angles C4'-P-C4' energy: -42.445
flat angles P-C4'-P energy: -25.348
tors. eta vs tors. theta energy: -50.723
Dist. restrs. and SS energy: 1.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 137
Temperature: 1.221429
Total energy: -643.359743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.359743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.990644 (E_RNA)
where:
Base-Base interactions energy: -445.350
where: short stacking energy: -186.940
Base-Backbone interact. energy: 3.428
local terms energy: -205.069448
where:
bonds (distance) C4'-P energy: -43.719
bonds (distance) P-C4' energy: -42.023
flat angles C4'-P-C4' energy: -44.413
flat angles P-C4'-P energy: -33.254
tors. eta vs tors. theta energy: -41.661
Dist. restrs. and SS energy: 3.631 (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: 6
=====================================
Write number: 137
Temperature: 1.285714
Total energy: -505.197827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.197827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.025070 (E_RNA)
where:
Base-Base interactions energy: -359.071
where: short stacking energy: -146.124
Base-Backbone interact. energy: -0.636
local terms energy: -148.318029
where:
bonds (distance) C4'-P energy: -27.916
bonds (distance) P-C4' energy: -34.080
flat angles C4'-P-C4' energy: -39.875
flat angles P-C4'-P energy: -16.668
tors. eta vs tors. theta energy: -29.779
Dist. restrs. and SS energy: 2.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 137
Temperature: 1.350000
Total energy: -499.290314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.290314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.005972 (E_RNA)
where:
Base-Base interactions energy: -345.254
where: short stacking energy: -170.624
Base-Backbone interact. energy: 0.156
local terms energy: -157.908251
where:
bonds (distance) C4'-P energy: -42.423
bonds (distance) P-C4' energy: -38.609
flat angles C4'-P-C4' energy: -29.204
flat angles P-C4'-P energy: -13.877
tors. eta vs tors. theta energy: -33.796
Dist. restrs. and SS energy: 3.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 138
Temperature: 0.900000
Total energy: -792.117880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.117880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.308670 (E_RNA)
where:
Base-Base interactions energy: -565.706
where: short stacking energy: -237.657
Base-Backbone interact. energy: -2.085
local terms energy: -227.517763
where:
bonds (distance) C4'-P energy: -45.861
bonds (distance) P-C4' energy: -44.562
flat angles C4'-P-C4' energy: -50.834
flat angles P-C4'-P energy: -32.137
tors. eta vs tors. theta energy: -54.124
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: 2, replica: 1
=====================================
Write number: 138
Temperature: 0.964286
Total energy: -754.917140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.917140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.263238 (E_RNA)
where:
Base-Base interactions energy: -530.504
where: short stacking energy: -226.777
Base-Backbone interact. energy: -1.958
local terms energy: -222.800733
where:
bonds (distance) C4'-P energy: -40.901
bonds (distance) P-C4' energy: -44.226
flat angles C4'-P-C4' energy: -48.300
flat angles P-C4'-P energy: -32.916
tors. eta vs tors. theta energy: -56.458
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 138
Temperature: 1.028571
Total energy: -722.598041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.598041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -723.450598 (E_RNA)
where:
Base-Base interactions energy: -488.923
where: short stacking energy: -221.815
Base-Backbone interact. energy: 0.726
local terms energy: -235.253875
where:
bonds (distance) C4'-P energy: -45.063
bonds (distance) P-C4' energy: -43.393
flat angles C4'-P-C4' energy: -50.972
flat angles P-C4'-P energy: -37.528
tors. eta vs tors. theta energy: -58.297
Dist. restrs. and SS energy: 0.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 138
Temperature: 1.092857
Total energy: -721.898107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.898107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -725.551740 (E_RNA)
where:
Base-Base interactions energy: -494.810
where: short stacking energy: -225.594
Base-Backbone interact. energy: 0.938
local terms energy: -231.679140
where:
bonds (distance) C4'-P energy: -42.352
bonds (distance) P-C4' energy: -38.833
flat angles C4'-P-C4' energy: -53.825
flat angles P-C4'-P energy: -28.843
tors. eta vs tors. theta energy: -67.827
Dist. restrs. and SS energy: 3.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 138
Temperature: 1.157143
Total energy: -673.213158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.213158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.642902 (E_RNA)
where:
Base-Base interactions energy: -458.368
where: short stacking energy: -181.669
Base-Backbone interact. energy: -0.836
local terms energy: -215.439335
where:
bonds (distance) C4'-P energy: -45.748
bonds (distance) P-C4' energy: -34.962
flat angles C4'-P-C4' energy: -49.522
flat angles P-C4'-P energy: -40.924
tors. eta vs tors. theta energy: -44.283
Dist. restrs. and SS energy: 1.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 138
Temperature: 1.221429
Total energy: -622.645118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.645118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.515166 (E_RNA)
where:
Base-Base interactions energy: -415.212
where: short stacking energy: -178.144
Base-Backbone interact. energy: -0.454
local terms energy: -207.849357
where:
bonds (distance) C4'-P energy: -38.642
bonds (distance) P-C4' energy: -47.409
flat angles C4'-P-C4' energy: -41.283
flat angles P-C4'-P energy: -32.428
tors. eta vs tors. theta energy: -48.088
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: 7, replica: 7
=====================================
Write number: 138
Temperature: 1.285714
Total energy: -519.374629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.374629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.008095 (E_RNA)
where:
Base-Base interactions energy: -338.124
where: short stacking energy: -151.313
Base-Backbone interact. energy: 0.428
local terms energy: -185.312522
where:
bonds (distance) C4'-P energy: -45.623
bonds (distance) P-C4' energy: -40.278
flat angles C4'-P-C4' energy: -38.654
flat angles P-C4'-P energy: -22.523
tors. eta vs tors. theta energy: -38.234
Dist. restrs. and SS energy: 3.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 138
Temperature: 1.350000
Total energy: -488.153336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.153336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.321949 (E_RNA)
where:
Base-Base interactions energy: -348.679
where: short stacking energy: -150.363
Base-Backbone interact. energy: -0.781
local terms energy: -142.861738
where:
bonds (distance) C4'-P energy: -31.411
bonds (distance) P-C4' energy: -33.438
flat angles C4'-P-C4' energy: -34.134
flat angles P-C4'-P energy: -21.276
tors. eta vs tors. theta energy: -22.603
Dist. restrs. and SS energy: 4.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 139
Temperature: 0.900000
Total energy: -815.759954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.759954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.280203 (E_RNA)
where:
Base-Base interactions energy: -566.382
where: short stacking energy: -249.410
Base-Backbone interact. energy: -0.766
local terms energy: -255.132698
where:
bonds (distance) C4'-P energy: -49.484
bonds (distance) P-C4' energy: -50.595
flat angles C4'-P-C4' energy: -55.660
flat angles P-C4'-P energy: -34.487
tors. eta vs tors. theta energy: -64.907
Dist. restrs. and SS energy: 6.520 (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: 1
=====================================
Write number: 139
Temperature: 0.964286
Total energy: -764.098746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.098746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.426171 (E_RNA)
where:
Base-Base interactions energy: -545.989
where: short stacking energy: -227.260
Base-Backbone interact. energy: -0.218
local terms energy: -218.218765
where:
bonds (distance) C4'-P energy: -37.756
bonds (distance) P-C4' energy: -46.382
flat angles C4'-P-C4' energy: -44.417
flat angles P-C4'-P energy: -24.486
tors. eta vs tors. theta energy: -65.178
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: 2
=====================================
Write number: 139
Temperature: 1.028571
Total energy: -719.268936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.268936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.317448 (E_RNA)
where:
Base-Base interactions energy: -498.788
where: short stacking energy: -223.704
Base-Backbone interact. energy: -0.900
local terms energy: -220.628931
where:
bonds (distance) C4'-P energy: -44.685
bonds (distance) P-C4' energy: -47.971
flat angles C4'-P-C4' energy: -45.534
flat angles P-C4'-P energy: -26.166
tors. eta vs tors. theta energy: -56.273
Dist. restrs. and SS energy: 1.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 139
Temperature: 1.092857
Total energy: -688.519642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.519642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.877737 (E_RNA)
where:
Base-Base interactions energy: -472.442
where: short stacking energy: -192.277
Base-Backbone interact. energy: -1.012
local terms energy: -216.424231
where:
bonds (distance) C4'-P energy: -48.401
bonds (distance) P-C4' energy: -43.527
flat angles C4'-P-C4' energy: -42.542
flat angles P-C4'-P energy: -34.065
tors. eta vs tors. theta energy: -47.889
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: 5, replica: 4
=====================================
Write number: 139
Temperature: 1.157143
Total energy: -657.092399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.092399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.120219 (E_RNA)
where:
Base-Base interactions energy: -453.064
where: short stacking energy: -193.083
Base-Backbone interact. energy: -1.652
local terms energy: -204.403470
where:
bonds (distance) C4'-P energy: -43.918
bonds (distance) P-C4' energy: -39.050
flat angles C4'-P-C4' energy: -49.602
flat angles P-C4'-P energy: -25.421
tors. eta vs tors. theta energy: -46.412
Dist. restrs. and SS energy: 2.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 139
Temperature: 1.221429
Total energy: -557.231946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.231946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.174554 (E_RNA)
where:
Base-Base interactions energy: -368.957
where: short stacking energy: -156.345
Base-Backbone interact. energy: -0.802
local terms energy: -189.415971
where:
bonds (distance) C4'-P energy: -37.436
bonds (distance) P-C4' energy: -39.526
flat angles C4'-P-C4' energy: -40.905
flat angles P-C4'-P energy: -32.600
tors. eta vs tors. theta energy: -38.948
Dist. restrs. and SS energy: 1.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 139
Temperature: 1.285714
Total energy: -549.998734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.998734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.229260 (E_RNA)
where:
Base-Base interactions energy: -393.051
where: short stacking energy: -174.776
Base-Backbone interact. energy: -0.554
local terms energy: -157.624331
where:
bonds (distance) C4'-P energy: -37.920
bonds (distance) P-C4' energy: -29.971
flat angles C4'-P-C4' energy: -33.974
flat angles P-C4'-P energy: -19.377
tors. eta vs tors. theta energy: -36.383
Dist. restrs. and SS energy: 1.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 139
Temperature: 1.350000
Total energy: -512.373437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.373437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.074496 (E_RNA)
where:
Base-Base interactions energy: -357.424
where: short stacking energy: -139.794
Base-Backbone interact. energy: -1.180
local terms energy: -156.470781
where:
bonds (distance) C4'-P energy: -31.283
bonds (distance) P-C4' energy: -35.931
flat angles C4'-P-C4' energy: -29.324
flat angles P-C4'-P energy: -27.287
tors. eta vs tors. theta energy: -32.646
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: 1, replica: 3
=====================================
Write number: 140
Temperature: 0.900000
Total energy: -808.931215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.931215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.765439 (E_RNA)
where:
Base-Base interactions energy: -564.152
where: short stacking energy: -241.355
Base-Backbone interact. energy: 1.191
local terms energy: -250.804728
where:
bonds (distance) C4'-P energy: -43.439
bonds (distance) P-C4' energy: -49.597
flat angles C4'-P-C4' energy: -52.264
flat angles P-C4'-P energy: -40.619
tors. eta vs tors. theta energy: -64.886
Dist. restrs. and SS energy: 4.834 (S_DIST_RNA)
chem. 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: 0.964286
Total energy: -770.144706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.144706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.376110 (E_RNA)
where:
Base-Base interactions energy: -551.815
where: short stacking energy: -233.856
Base-Backbone interact. energy: -1.335
local terms energy: -218.226310
where:
bonds (distance) C4'-P energy: -35.140
bonds (distance) P-C4' energy: -44.133
flat angles C4'-P-C4' energy: -45.595
flat angles P-C4'-P energy: -34.887
tors. eta vs tors. theta energy: -58.473
Dist. restrs. and SS energy: 1.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 140
Temperature: 1.028571
Total energy: -740.914011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -740.914011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -741.579047 (E_RNA)
where:
Base-Base interactions energy: -521.936
where: short stacking energy: -226.921
Base-Backbone interact. energy: -1.420
local terms energy: -218.222986
where:
bonds (distance) C4'-P energy: -34.467
bonds (distance) P-C4' energy: -41.804
flat angles C4'-P-C4' energy: -47.518
flat angles P-C4'-P energy: -33.158
tors. eta vs tors. theta energy: -61.277
Dist. restrs. and SS energy: 0.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 140
Temperature: 1.092857
Total energy: -695.606049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.606049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.488730 (E_RNA)
where:
Base-Base interactions energy: -491.807
where: short stacking energy: -199.195
Base-Backbone interact. energy: -1.240
local terms energy: -205.441623
where:
bonds (distance) C4'-P energy: -34.836
bonds (distance) P-C4' energy: -48.417
flat angles C4'-P-C4' energy: -43.708
flat angles P-C4'-P energy: -28.884
tors. eta vs tors. theta energy: -49.596
Dist. restrs. and SS energy: 2.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 140
Temperature: 1.157143
Total energy: -650.378940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.378940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.779454 (E_RNA)
where:
Base-Base interactions energy: -464.186
where: short stacking energy: -189.261
Base-Backbone interact. energy: -0.321
local terms energy: -189.272696
where:
bonds (distance) C4'-P energy: -31.749
bonds (distance) P-C4' energy: -53.130
flat angles C4'-P-C4' energy: -37.908
flat angles P-C4'-P energy: -19.732
tors. eta vs tors. theta energy: -46.754
Dist. restrs. and SS energy: 3.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 140
Temperature: 1.221429
Total energy: -572.578436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.578436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.708321 (E_RNA)
where:
Base-Base interactions energy: -376.010
where: short stacking energy: -155.598
Base-Backbone interact. energy: -1.544
local terms energy: -196.154046
where:
bonds (distance) C4'-P energy: -43.380
bonds (distance) P-C4' energy: -44.780
flat angles C4'-P-C4' energy: -47.952
flat angles P-C4'-P energy: -26.149
tors. eta vs tors. theta energy: -33.893
Dist. restrs. and SS energy: 1.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 140
Temperature: 1.285714
Total energy: -513.325282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.325282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.681319 (E_RNA)
where:
Base-Base interactions energy: -362.620
where: short stacking energy: -160.065
Base-Backbone interact. energy: -0.626
local terms energy: -156.569205
where:
bonds (distance) C4'-P energy: -36.345
bonds (distance) P-C4' energy: -31.411
flat angles C4'-P-C4' energy: -33.083
flat angles P-C4'-P energy: -29.473
tors. eta vs tors. theta energy: -26.257
Dist. restrs. and SS energy: 4.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.134 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 140
Temperature: 1.350000
Total energy: -518.497568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.497568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.641516 (E_RNA)
where:
Base-Base interactions energy: -358.724
where: short stacking energy: -146.388
Base-Backbone interact. energy: 0.201
local terms energy: -165.119287
where:
bonds (distance) C4'-P energy: -32.975
bonds (distance) P-C4' energy: -41.087
flat angles C4'-P-C4' energy: -31.804
flat angles P-C4'-P energy: -28.079
tors. eta vs tors. theta energy: -31.173
Dist. restrs. and SS energy: 5.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 141
Temperature: 0.900000
Total energy: -802.801716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.801716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.563580 (E_RNA)
where:
Base-Base interactions energy: -555.573
where: short stacking energy: -245.995
Base-Backbone interact. energy: -1.001
local terms energy: -250.989584
where:
bonds (distance) C4'-P energy: -46.317
bonds (distance) P-C4' energy: -51.957
flat angles C4'-P-C4' energy: -53.698
flat angles P-C4'-P energy: -35.845
tors. eta vs tors. theta energy: -63.172
Dist. restrs. and SS energy: 4.762 (S_DIST_RNA)
chem. 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: 0.964286
Total energy: -763.464127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.464127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.260258 (E_RNA)
where:
Base-Base interactions energy: -544.255
where: short stacking energy: -230.164
Base-Backbone interact. energy: -1.684
local terms energy: -218.321667
where:
bonds (distance) C4'-P energy: -36.264
bonds (distance) P-C4' energy: -37.109
flat angles C4'-P-C4' energy: -50.572
flat angles P-C4'-P energy: -36.688
tors. eta vs tors. theta energy: -57.689
Dist. restrs. and SS energy: 0.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 141
Temperature: 1.028571
Total energy: -703.102781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.102781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.090091 (E_RNA)
where:
Base-Base interactions energy: -478.274
where: short stacking energy: -214.460
Base-Backbone interact. energy: -0.685
local terms energy: -225.131295
where:
bonds (distance) C4'-P energy: -35.969
bonds (distance) P-C4' energy: -47.643
flat angles C4'-P-C4' energy: -50.956
flat angles P-C4'-P energy: -29.776
tors. eta vs tors. theta energy: -60.788
Dist. restrs. and SS energy: 0.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 141
Temperature: 1.092857
Total energy: -709.638658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.638658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.038968 (E_RNA)
where:
Base-Base interactions energy: -502.739
where: short stacking energy: -210.663
Base-Backbone interact. energy: 1.307
local terms energy: -210.607028
where:
bonds (distance) C4'-P energy: -44.951
bonds (distance) P-C4' energy: -44.170
flat angles C4'-P-C4' energy: -38.412
flat angles P-C4'-P energy: -31.634
tors. eta vs tors. theta energy: -51.440
Dist. restrs. and SS energy: 2.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 141
Temperature: 1.157143
Total energy: -674.208688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.208688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.113085 (E_RNA)
where:
Base-Base interactions energy: -469.054
where: short stacking energy: -194.833
Base-Backbone interact. energy: 0.376
local terms energy: -207.435177
where:
bonds (distance) C4'-P energy: -43.504
bonds (distance) P-C4' energy: -34.650
flat angles C4'-P-C4' energy: -44.622
flat angles P-C4'-P energy: -34.547
tors. eta vs tors. theta energy: -50.113
Dist. restrs. and SS energy: 1.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 141
Temperature: 1.221429
Total energy: -574.261616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.261616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.972220 (E_RNA)
where:
Base-Base interactions energy: -396.614
where: short stacking energy: -151.579
Base-Backbone interact. energy: -2.850
local terms energy: -176.508372
where:
bonds (distance) C4'-P energy: -33.334
bonds (distance) P-C4' energy: -32.825
flat angles C4'-P-C4' energy: -48.961
flat angles P-C4'-P energy: -19.628
tors. eta vs tors. theta energy: -41.760
Dist. restrs. and SS energy: 1.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 141
Temperature: 1.285714
Total energy: -542.106218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.106218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.052691 (E_RNA)
where:
Base-Base interactions energy: -377.254
where: short stacking energy: -167.134
Base-Backbone interact. energy: 1.691
local terms energy: -172.489833
where:
bonds (distance) C4'-P energy: -30.497
bonds (distance) P-C4' energy: -43.595
flat angles C4'-P-C4' energy: -38.300
flat angles P-C4'-P energy: -28.310
tors. eta vs tors. theta energy: -31.787
Dist. restrs. and SS energy: 5.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 141
Temperature: 1.350000
Total energy: -505.008462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.008462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.645712 (E_RNA)
where:
Base-Base interactions energy: -330.082
where: short stacking energy: -126.899
Base-Backbone interact. energy: -1.345
local terms energy: -175.217946
where:
bonds (distance) C4'-P energy: -37.133
bonds (distance) P-C4' energy: -45.010
flat angles C4'-P-C4' energy: -38.703
flat angles P-C4'-P energy: -21.027
tors. eta vs tors. theta energy: -33.345
Dist. restrs. and SS energy: 1.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 142
Temperature: 0.900000
Total energy: -798.083301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.083301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.963013 (E_RNA)
where:
Base-Base interactions energy: -571.954
where: short stacking energy: -250.689
Base-Backbone interact. energy: 0.663
local terms energy: -227.671578
where:
bonds (distance) C4'-P energy: -39.665
bonds (distance) P-C4' energy: -48.456
flat angles C4'-P-C4' energy: -43.784
flat angles P-C4'-P energy: -31.267
tors. eta vs tors. theta energy: -64.499
Dist. restrs. and SS energy: 0.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 142
Temperature: 0.964286
Total energy: -783.942364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.942364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.549413 (E_RNA)
where:
Base-Base interactions energy: -559.831
where: short stacking energy: -240.243
Base-Backbone interact. energy: 1.926
local terms energy: -231.644311
where:
bonds (distance) C4'-P energy: -33.615
bonds (distance) P-C4' energy: -48.352
flat angles C4'-P-C4' energy: -52.469
flat angles P-C4'-P energy: -36.152
tors. eta vs tors. theta energy: -61.056
Dist. restrs. and SS energy: 5.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 142
Temperature: 1.028571
Total energy: -755.998748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.998748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.995811 (E_RNA)
where:
Base-Base interactions energy: -533.885
where: short stacking energy: -226.279
Base-Backbone interact. energy: -1.401
local terms energy: -222.710058
where:
bonds (distance) C4'-P energy: -32.778
bonds (distance) P-C4' energy: -46.569
flat angles C4'-P-C4' energy: -45.324
flat angles P-C4'-P energy: -37.444
tors. eta vs tors. theta energy: -60.594
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: 4, replica: 2
=====================================
Write number: 142
Temperature: 1.092857
Total energy: -685.324661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.324661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.331496 (E_RNA)
where:
Base-Base interactions energy: -468.258
where: short stacking energy: -202.847
Base-Backbone interact. energy: -0.309
local terms energy: -217.764923
where:
bonds (distance) C4'-P energy: -37.613
bonds (distance) P-C4' energy: -39.532
flat angles C4'-P-C4' energy: -49.550
flat angles P-C4'-P energy: -37.585
tors. eta vs tors. theta energy: -53.484
Dist. restrs. and SS energy: 1.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 142
Temperature: 1.157143
Total energy: -660.170036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.170036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.771003 (E_RNA)
where:
Base-Base interactions energy: -467.932
where: short stacking energy: -184.491
Base-Backbone interact. energy: 0.565
local terms energy: -193.404528
where:
bonds (distance) C4'-P energy: -31.318
bonds (distance) P-C4' energy: -43.306
flat angles C4'-P-C4' energy: -44.985
flat angles P-C4'-P energy: -30.204
tors. eta vs tors. theta energy: -43.592
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: 6, replica: 7
=====================================
Write number: 142
Temperature: 1.221429
Total energy: -556.074984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.074984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.122202 (E_RNA)
where:
Base-Base interactions energy: -374.544
where: short stacking energy: -174.322
Base-Backbone interact. energy: -0.356
local terms energy: -183.221873
where:
bonds (distance) C4'-P energy: -36.657
bonds (distance) P-C4' energy: -42.588
flat angles C4'-P-C4' energy: -34.202
flat angles P-C4'-P energy: -25.892
tors. eta vs tors. theta energy: -43.882
Dist. restrs. and SS energy: 2.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 142
Temperature: 1.285714
Total energy: -563.491233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.491233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.677298 (E_RNA)
where:
Base-Base interactions energy: -382.849
where: short stacking energy: -166.864
Base-Backbone interact. energy: -0.324
local terms energy: -180.504398
where:
bonds (distance) C4'-P energy: -37.415
bonds (distance) P-C4' energy: -41.418
flat angles C4'-P-C4' energy: -29.195
flat angles P-C4'-P energy: -26.793
tors. eta vs tors. theta energy: -45.684
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: 8, replica: 6
=====================================
Write number: 142
Temperature: 1.350000
Total energy: -528.065890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.065890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.749631 (E_RNA)
where:
Base-Base interactions energy: -364.453
where: short stacking energy: -152.603
Base-Backbone interact. energy: 0.066
local terms energy: -166.362426
where:
bonds (distance) C4'-P energy: -29.895
bonds (distance) P-C4' energy: -35.623
flat angles C4'-P-C4' energy: -43.866
flat angles P-C4'-P energy: -21.699
tors. eta vs tors. theta energy: -35.279
Dist. restrs. and SS energy: 2.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 143
Temperature: 0.900000
Total energy: -790.957644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.957644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.594080 (E_RNA)
where:
Base-Base interactions energy: -560.837
where: short stacking energy: -244.661
Base-Backbone interact. energy: -0.386
local terms energy: -230.371700
where:
bonds (distance) C4'-P energy: -43.706
bonds (distance) P-C4' energy: -45.724
flat angles C4'-P-C4' energy: -50.555
flat angles P-C4'-P energy: -28.652
tors. eta vs tors. theta energy: -61.734
Dist. restrs. and SS energy: 0.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 143
Temperature: 0.964286
Total energy: -775.865906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.865906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.773614 (E_RNA)
where:
Base-Base interactions energy: -560.663
where: short stacking energy: -222.200
Base-Backbone interact. energy: -1.080
local terms energy: -218.029925
where:
bonds (distance) C4'-P energy: -34.182
bonds (distance) P-C4' energy: -44.615
flat angles C4'-P-C4' energy: -53.251
flat angles P-C4'-P energy: -27.137
tors. eta vs tors. theta energy: -58.845
Dist. restrs. and SS energy: 3.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 143
Temperature: 1.028571
Total energy: -755.047037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.047037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -756.767776 (E_RNA)
where:
Base-Base interactions energy: -526.033
where: short stacking energy: -221.068
Base-Backbone interact. energy: -0.133
local terms energy: -230.602291
where:
bonds (distance) C4'-P energy: -35.136
bonds (distance) P-C4' energy: -42.168
flat angles C4'-P-C4' energy: -50.329
flat angles P-C4'-P energy: -37.558
tors. eta vs tors. theta energy: -65.411
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: 4, replica: 4
=====================================
Write number: 143
Temperature: 1.092857
Total energy: -658.972483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.972483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.462954 (E_RNA)
where:
Base-Base interactions energy: -451.717
where: short stacking energy: -200.363
Base-Backbone interact. energy: -2.080
local terms energy: -206.665660
where:
bonds (distance) C4'-P energy: -42.046
bonds (distance) P-C4' energy: -37.446
flat angles C4'-P-C4' energy: -45.722
flat angles P-C4'-P energy: -34.255
tors. eta vs tors. theta energy: -47.197
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: 5, replica: 2
=====================================
Write number: 143
Temperature: 1.157143
Total energy: -671.035822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.035822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.809788 (E_RNA)
where:
Base-Base interactions energy: -463.561
where: short stacking energy: -202.673
Base-Backbone interact. energy: 0.636
local terms energy: -208.884388
where:
bonds (distance) C4'-P energy: -38.951
bonds (distance) P-C4' energy: -37.832
flat angles C4'-P-C4' energy: -47.755
flat angles P-C4'-P energy: -31.831
tors. eta vs tors. theta energy: -52.515
Dist. restrs. and SS energy: 0.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 143
Temperature: 1.221429
Total energy: -609.560831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.560831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.785593 (E_RNA)
where:
Base-Base interactions energy: -409.428
where: short stacking energy: -176.937
Base-Backbone interact. energy: -0.522
local terms energy: -200.834961
where:
bonds (distance) C4'-P energy: -39.400
bonds (distance) P-C4' energy: -43.474
flat angles C4'-P-C4' energy: -41.285
flat angles P-C4'-P energy: -28.980
tors. eta vs tors. theta energy: -47.695
Dist. restrs. and SS energy: 1.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 143
Temperature: 1.285714
Total energy: -547.408282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.408282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.415127 (E_RNA)
where:
Base-Base interactions energy: -364.688
where: short stacking energy: -158.837
Base-Backbone interact. energy: -0.376
local terms energy: -184.350859
where:
bonds (distance) C4'-P energy: -40.822
bonds (distance) P-C4' energy: -37.702
flat angles C4'-P-C4' energy: -43.803
flat angles P-C4'-P energy: -26.234
tors. eta vs tors. theta energy: -35.789
Dist. restrs. and SS energy: 2.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 143
Temperature: 1.350000
Total energy: -537.453627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.453627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.614795 (E_RNA)
where:
Base-Base interactions energy: -373.649
where: short stacking energy: -151.727
Base-Backbone interact. energy: -0.798
local terms energy: -166.167886
where:
bonds (distance) C4'-P energy: -38.178
bonds (distance) P-C4' energy: -35.092
flat angles C4'-P-C4' energy: -40.575
flat angles P-C4'-P energy: -17.240
tors. eta vs tors. theta energy: -35.083
Dist. restrs. and SS energy: 3.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 144
Temperature: 0.900000
Total energy: -799.409171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.409171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.075057 (E_RNA)
where:
Base-Base interactions energy: -555.805
where: short stacking energy: -235.782
Base-Backbone interact. energy: -2.622
local terms energy: -243.647888
where:
bonds (distance) C4'-P energy: -47.202
bonds (distance) P-C4' energy: -48.920
flat angles C4'-P-C4' energy: -54.631
flat angles P-C4'-P energy: -34.512
tors. eta vs tors. theta energy: -58.383
Dist. restrs. and SS energy: 2.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 144
Temperature: 0.964286
Total energy: -764.058039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.058039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.185865 (E_RNA)
where:
Base-Base interactions energy: -544.429
where: short stacking energy: -228.148
Base-Backbone interact. energy: -0.281
local terms energy: -219.475811
where:
bonds (distance) C4'-P energy: -40.375
bonds (distance) P-C4' energy: -42.929
flat angles C4'-P-C4' energy: -46.203
flat angles P-C4'-P energy: -32.410
tors. eta vs tors. theta energy: -57.558
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: 5
=====================================
Write number: 144
Temperature: 1.028571
Total energy: -757.929210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.929210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.457117 (E_RNA)
where:
Base-Base interactions energy: -533.333
where: short stacking energy: -219.765
Base-Backbone interact. energy: -0.576
local terms energy: -225.548428
where:
bonds (distance) C4'-P energy: -37.428
bonds (distance) P-C4' energy: -46.759
flat angles C4'-P-C4' energy: -42.961
flat angles P-C4'-P energy: -37.428
tors. eta vs tors. theta energy: -60.972
Dist. restrs. and SS energy: 1.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 144
Temperature: 1.092857
Total energy: -709.764378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.764378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.005657 (E_RNA)
where:
Base-Base interactions energy: -503.503
where: short stacking energy: -214.384
Base-Backbone interact. energy: -0.444
local terms energy: -207.058512
where:
bonds (distance) C4'-P energy: -38.776
bonds (distance) P-C4' energy: -40.490
flat angles C4'-P-C4' energy: -46.815
flat angles P-C4'-P energy: -27.461
tors. eta vs tors. theta energy: -53.516
Dist. restrs. and SS energy: 1.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 144
Temperature: 1.157143
Total energy: -702.873606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.873606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.737109 (E_RNA)
where:
Base-Base interactions energy: -487.679
where: short stacking energy: -212.078
Base-Backbone interact. energy: 0.807
local terms energy: -216.865201
where:
bonds (distance) C4'-P energy: -45.277
bonds (distance) P-C4' energy: -38.901
flat angles C4'-P-C4' energy: -47.361
flat angles P-C4'-P energy: -27.229
tors. eta vs tors. theta energy: -58.097
Dist. restrs. and SS energy: 0.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 144
Temperature: 1.221429
Total energy: -615.665871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.665871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.743389 (E_RNA)
where:
Base-Base interactions energy: -422.920
where: short stacking energy: -192.493
Base-Backbone interact. energy: -0.755
local terms energy: -193.068610
where:
bonds (distance) C4'-P energy: -31.100
bonds (distance) P-C4' energy: -42.049
flat angles C4'-P-C4' energy: -40.576
flat angles P-C4'-P energy: -30.340
tors. eta vs tors. theta energy: -49.003
Dist. restrs. and SS energy: 1.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 144
Temperature: 1.285714
Total energy: -560.071907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.071907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.078676 (E_RNA)
where:
Base-Base interactions energy: -382.682
where: short stacking energy: -157.594
Base-Backbone interact. energy: -1.106
local terms energy: -178.290518
where:
bonds (distance) C4'-P energy: -45.198
bonds (distance) P-C4' energy: -39.644
flat angles C4'-P-C4' energy: -47.190
flat angles P-C4'-P energy: -14.216
tors. eta vs tors. theta energy: -32.043
Dist. restrs. and SS energy: 2.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 144
Temperature: 1.350000
Total energy: -545.312810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.312810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.370321 (E_RNA)
where:
Base-Base interactions energy: -368.785
where: short stacking energy: -170.949
Base-Backbone interact. energy: -1.452
local terms energy: -177.133527
where:
bonds (distance) C4'-P energy: -27.838
bonds (distance) P-C4' energy: -36.841
flat angles C4'-P-C4' energy: -48.677
flat angles P-C4'-P energy: -20.987
tors. eta vs tors. theta energy: -42.790
Dist. restrs. and SS energy: 2.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 145
Temperature: 0.900000
Total energy: -804.166702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.166702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.539437 (E_RNA)
where:
Base-Base interactions energy: -575.622
where: short stacking energy: -245.894
Base-Backbone interact. energy: -1.150
local terms energy: -230.767985
where:
bonds (distance) C4'-P energy: -45.973
bonds (distance) P-C4' energy: -45.023
flat angles C4'-P-C4' energy: -49.953
flat angles P-C4'-P energy: -30.921
tors. eta vs tors. theta energy: -58.898
Dist. restrs. and SS energy: 3.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 145
Temperature: 0.964286
Total energy: -776.393662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.393662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.511946 (E_RNA)
where:
Base-Base interactions energy: -554.886
where: short stacking energy: -235.430
Base-Backbone interact. energy: -0.717
local terms energy: -220.908741
where:
bonds (distance) C4'-P energy: -43.688
bonds (distance) P-C4' energy: -39.860
flat angles C4'-P-C4' energy: -45.559
flat angles P-C4'-P energy: -31.066
tors. eta vs tors. theta energy: -60.735
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: 3, replica: 5
=====================================
Write number: 145
Temperature: 1.028571
Total energy: -742.774681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.774681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.888695 (E_RNA)
where:
Base-Base interactions energy: -524.168
where: short stacking energy: -213.500
Base-Backbone interact. energy: -1.547
local terms energy: -219.173459
where:
bonds (distance) C4'-P energy: -33.394
bonds (distance) P-C4' energy: -52.260
flat angles C4'-P-C4' energy: -48.870
flat angles P-C4'-P energy: -26.879
tors. eta vs tors. theta energy: -57.770
Dist. restrs. and SS energy: 2.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 145
Temperature: 1.092857
Total energy: -707.904982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.904982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.117250 (E_RNA)
where:
Base-Base interactions energy: -483.898
where: short stacking energy: -228.034
Base-Backbone interact. energy: -1.189
local terms energy: -223.030099
where:
bonds (distance) C4'-P energy: -35.837
bonds (distance) P-C4' energy: -42.264
flat angles C4'-P-C4' energy: -50.690
flat angles P-C4'-P energy: -30.864
tors. eta vs tors. theta energy: -63.376
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: 4
=====================================
Write number: 145
Temperature: 1.157143
Total energy: -675.058265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.058265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.019227 (E_RNA)
where:
Base-Base interactions energy: -472.052
where: short stacking energy: -192.564
Base-Backbone interact. energy: -2.452
local terms energy: -202.515122
where:
bonds (distance) C4'-P energy: -35.535
bonds (distance) P-C4' energy: -38.652
flat angles C4'-P-C4' energy: -43.697
flat angles P-C4'-P energy: -30.241
tors. eta vs tors. theta energy: -54.390
Dist. restrs. and SS energy: 1.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 145
Temperature: 1.221429
Total energy: -595.182565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.182565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.921362 (E_RNA)
where:
Base-Base interactions energy: -408.549
where: short stacking energy: -180.683
Base-Backbone interact. energy: -1.754
local terms energy: -185.619104
where:
bonds (distance) C4'-P energy: -39.597
bonds (distance) P-C4' energy: -39.322
flat angles C4'-P-C4' energy: -45.739
flat angles P-C4'-P energy: -18.984
tors. eta vs tors. theta energy: -41.976
Dist. restrs. and SS energy: 0.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 145
Temperature: 1.285714
Total energy: -563.792031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.792031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.497609 (E_RNA)
where:
Base-Base interactions energy: -383.264
where: short stacking energy: -179.400
Base-Backbone interact. energy: 4.709
local terms energy: -186.942661
where:
bonds (distance) C4'-P energy: -29.493
bonds (distance) P-C4' energy: -28.685
flat angles C4'-P-C4' energy: -44.344
flat angles P-C4'-P energy: -38.337
tors. eta vs tors. theta energy: -46.084
Dist. restrs. and SS energy: 1.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 145
Temperature: 1.350000
Total energy: -522.860414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.860414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.292130 (E_RNA)
where:
Base-Base interactions energy: -358.183
where: short stacking energy: -151.607
Base-Backbone interact. energy: -2.203
local terms energy: -164.906401
where:
bonds (distance) C4'-P energy: -36.378
bonds (distance) P-C4' energy: -31.884
flat angles C4'-P-C4' energy: -39.486
flat angles P-C4'-P energy: -22.172
tors. eta vs tors. theta energy: -34.986
Dist. restrs. and SS energy: 2.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 146
Temperature: 0.900000
Total energy: -802.515632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.515632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.564617 (E_RNA)
where:
Base-Base interactions energy: -553.734
where: short stacking energy: -234.305
Base-Backbone interact. energy: -1.796
local terms energy: -251.034439
where:
bonds (distance) C4'-P energy: -44.751
bonds (distance) P-C4' energy: -50.830
flat angles C4'-P-C4' energy: -59.336
flat angles P-C4'-P energy: -37.526
tors. eta vs tors. theta energy: -58.591
Dist. restrs. and SS energy: 4.049 (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: 1
=====================================
Write number: 146
Temperature: 0.964286
Total energy: -758.839214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.839214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.544056 (E_RNA)
where:
Base-Base interactions energy: -533.261
where: short stacking energy: -223.375
Base-Backbone interact. energy: -0.528
local terms energy: -225.754923
where:
bonds (distance) C4'-P energy: -41.401
bonds (distance) P-C4' energy: -50.242
flat angles C4'-P-C4' energy: -46.865
flat angles P-C4'-P energy: -30.909
tors. eta vs tors. theta energy: -56.337
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: 3, replica: 5
=====================================
Write number: 146
Temperature: 1.028571
Total energy: -760.998683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -760.998683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -763.262390 (E_RNA)
where:
Base-Base interactions energy: -532.695
where: short stacking energy: -235.672
Base-Backbone interact. energy: -0.594
local terms energy: -229.973536
where:
bonds (distance) C4'-P energy: -35.539
bonds (distance) P-C4' energy: -48.906
flat angles C4'-P-C4' energy: -48.544
flat angles P-C4'-P energy: -36.270
tors. eta vs tors. theta energy: -60.716
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: 4, replica: 2
=====================================
Write number: 146
Temperature: 1.092857
Total energy: -695.825896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.825896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.377576 (E_RNA)
where:
Base-Base interactions energy: -477.499
where: short stacking energy: -200.400
Base-Backbone interact. energy: 5.502
local terms energy: -224.379787
where:
bonds (distance) C4'-P energy: -45.215
bonds (distance) P-C4' energy: -45.136
flat angles C4'-P-C4' energy: -48.438
flat angles P-C4'-P energy: -32.302
tors. eta vs tors. theta energy: -53.290
Dist. restrs. and SS energy: 0.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 146
Temperature: 1.157143
Total energy: -682.042545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.042545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.968943 (E_RNA)
where:
Base-Base interactions energy: -477.590
where: short stacking energy: -192.562
Base-Backbone interact. energy: -1.422
local terms energy: -203.957428
where:
bonds (distance) C4'-P energy: -44.904
bonds (distance) P-C4' energy: -37.638
flat angles C4'-P-C4' energy: -53.182
flat angles P-C4'-P energy: -27.573
tors. eta vs tors. theta energy: -40.661
Dist. restrs. and SS energy: 0.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 146
Temperature: 1.221429
Total energy: -619.011549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.011549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.301230 (E_RNA)
where:
Base-Base interactions energy: -420.375
where: short stacking energy: -172.297
Base-Backbone interact. energy: -1.226
local terms energy: -199.700319
where:
bonds (distance) C4'-P energy: -45.943
bonds (distance) P-C4' energy: -41.945
flat angles C4'-P-C4' energy: -42.135
flat angles P-C4'-P energy: -24.587
tors. eta vs tors. theta energy: -45.090
Dist. restrs. and SS energy: 2.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 146
Temperature: 1.285714
Total energy: -578.684995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.684995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.338093 (E_RNA)
where:
Base-Base interactions energy: -375.423
where: short stacking energy: -153.876
Base-Backbone interact. energy: -1.643
local terms energy: -203.271972
where:
bonds (distance) C4'-P energy: -46.500
bonds (distance) P-C4' energy: -42.019
flat angles C4'-P-C4' energy: -42.701
flat angles P-C4'-P energy: -30.440
tors. eta vs tors. theta energy: -41.612
Dist. restrs. and SS energy: 1.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 146
Temperature: 1.350000
Total energy: -488.250551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.250551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.531205 (E_RNA)
where:
Base-Base interactions energy: -333.205
where: short stacking energy: -129.244
Base-Backbone interact. energy: -0.398
local terms energy: -157.928620
where:
bonds (distance) C4'-P energy: -35.195
bonds (distance) P-C4' energy: -43.927
flat angles C4'-P-C4' energy: -32.006
flat angles P-C4'-P energy: -23.929
tors. eta vs tors. theta energy: -22.872
Dist. restrs. and SS energy: 3.281 (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: 3
=====================================
Write number: 147
Temperature: 0.900000
Total energy: -800.702970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.702970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.874977 (E_RNA)
where:
Base-Base interactions energy: -566.548
where: short stacking energy: -232.898
Base-Backbone interact. energy: -0.284
local terms energy: -237.042076
where:
bonds (distance) C4'-P energy: -43.417
bonds (distance) P-C4' energy: -46.810
flat angles C4'-P-C4' energy: -51.514
flat angles P-C4'-P energy: -37.078
tors. eta vs tors. theta energy: -58.223
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: 2, replica: 1
=====================================
Write number: 147
Temperature: 0.964286
Total energy: -779.051550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.051550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.890306 (E_RNA)
where:
Base-Base interactions energy: -543.148
where: short stacking energy: -228.479
Base-Backbone interact. energy: 0.105
local terms energy: -236.847035
where:
bonds (distance) C4'-P energy: -44.761
bonds (distance) P-C4' energy: -44.099
flat angles C4'-P-C4' energy: -51.063
flat angles P-C4'-P energy: -36.453
tors. eta vs tors. theta energy: -60.470
Dist. restrs. and SS energy: 0.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 147
Temperature: 1.028571
Total energy: -744.595442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -744.595442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.646573 (E_RNA)
where:
Base-Base interactions energy: -521.668
where: short stacking energy: -228.982
Base-Backbone interact. energy: -0.504
local terms energy: -223.474453
where:
bonds (distance) C4'-P energy: -42.402
bonds (distance) P-C4' energy: -41.609
flat angles C4'-P-C4' energy: -50.878
flat angles P-C4'-P energy: -29.535
tors. eta vs tors. theta energy: -59.050
Dist. restrs. and SS energy: 1.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 147
Temperature: 1.092857
Total energy: -663.936327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.936327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.490399 (E_RNA)
where:
Base-Base interactions energy: -466.406
where: short stacking energy: -179.870
Base-Backbone interact. energy: -1.511
local terms energy: -196.573228
where:
bonds (distance) C4'-P energy: -37.034
bonds (distance) P-C4' energy: -42.445
flat angles C4'-P-C4' energy: -41.655
flat angles P-C4'-P energy: -34.095
tors. eta vs tors. theta energy: -41.345
Dist. restrs. and SS energy: 0.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 147
Temperature: 1.157143
Total energy: -639.987176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.987176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.209902 (E_RNA)
where:
Base-Base interactions energy: -443.322
where: short stacking energy: -182.705
Base-Backbone interact. energy: -0.130
local terms energy: -197.758086
where:
bonds (distance) C4'-P energy: -42.066
bonds (distance) P-C4' energy: -44.033
flat angles C4'-P-C4' energy: -33.698
flat angles P-C4'-P energy: -33.950
tors. eta vs tors. theta energy: -44.012
Dist. restrs. and SS energy: 1.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 147
Temperature: 1.221429
Total energy: -614.446912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.446912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.625866 (E_RNA)
where:
Base-Base interactions energy: -431.014
where: short stacking energy: -186.129
Base-Backbone interact. energy: -1.168
local terms energy: -183.443730
where:
bonds (distance) C4'-P energy: -27.888
bonds (distance) P-C4' energy: -43.257
flat angles C4'-P-C4' energy: -43.962
flat angles P-C4'-P energy: -18.541
tors. eta vs tors. theta energy: -49.796
Dist. restrs. and SS energy: 1.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 147
Temperature: 1.285714
Total energy: -565.602206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.602206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.104280 (E_RNA)
where:
Base-Base interactions energy: -378.193
where: short stacking energy: -171.412
Base-Backbone interact. energy: -1.513
local terms energy: -188.398209
where:
bonds (distance) C4'-P energy: -37.907
bonds (distance) P-C4' energy: -36.678
flat angles C4'-P-C4' energy: -38.599
flat angles P-C4'-P energy: -27.496
tors. eta vs tors. theta energy: -47.719
Dist. restrs. and SS energy: 2.502 (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: 7
=====================================
Write number: 147
Temperature: 1.350000
Total energy: -467.620555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.620555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.187447 (E_RNA)
where:
Base-Base interactions energy: -313.415
where: short stacking energy: -144.393
Base-Backbone interact. energy: -0.787
local terms energy: -158.985473
where:
bonds (distance) C4'-P energy: -33.604
bonds (distance) P-C4' energy: -36.503
flat angles C4'-P-C4' energy: -38.409
flat angles P-C4'-P energy: -23.354
tors. eta vs tors. theta energy: -27.115
Dist. restrs. and SS energy: 5.567 (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: 3
=====================================
Write number: 148
Temperature: 0.900000
Total energy: -803.664647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.664647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.307536 (E_RNA)
where:
Base-Base interactions energy: -572.500
where: short stacking energy: -228.804
Base-Backbone interact. energy: -1.074
local terms energy: -232.733339
where:
bonds (distance) C4'-P energy: -43.767
bonds (distance) P-C4' energy: -41.111
flat angles C4'-P-C4' energy: -48.303
flat angles P-C4'-P energy: -38.144
tors. eta vs tors. theta energy: -61.409
Dist. restrs. and SS energy: 2.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 148
Temperature: 0.964286
Total energy: -766.039022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -766.039022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.747622 (E_RNA)
where:
Base-Base interactions energy: -526.972
where: short stacking energy: -226.645
Base-Backbone interact. energy: 0.232
local terms energy: -240.008101
where:
bonds (distance) C4'-P energy: -45.311
bonds (distance) P-C4' energy: -51.254
flat angles C4'-P-C4' energy: -45.442
flat angles P-C4'-P energy: -37.555
tors. eta vs tors. theta energy: -60.446
Dist. restrs. and SS energy: 0.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 148
Temperature: 1.028571
Total energy: -740.912833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -740.912833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -742.006620 (E_RNA)
where:
Base-Base interactions energy: -511.341
where: short stacking energy: -229.410
Base-Backbone interact. energy: -1.320
local terms energy: -229.344919
where:
bonds (distance) C4'-P energy: -39.877
bonds (distance) P-C4' energy: -39.625
flat angles C4'-P-C4' energy: -53.632
flat angles P-C4'-P energy: -37.183
tors. eta vs tors. theta energy: -59.028
Dist. restrs. and SS energy: 1.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 148
Temperature: 1.092857
Total energy: -655.814376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.814376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.039846 (E_RNA)
where:
Base-Base interactions energy: -468.256
where: short stacking energy: -176.903
Base-Backbone interact. energy: -0.530
local terms energy: -187.254057
where:
bonds (distance) C4'-P energy: -40.116
bonds (distance) P-C4' energy: -35.935
flat angles C4'-P-C4' energy: -37.822
flat angles P-C4'-P energy: -33.234
tors. eta vs tors. theta energy: -40.146
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: 8
=====================================
Write number: 148
Temperature: 1.157143
Total energy: -638.451458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.451458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.116007 (E_RNA)
where:
Base-Base interactions energy: -428.023
where: short stacking energy: -194.627
Base-Backbone interact. energy: -0.196
local terms energy: -211.896515
where:
bonds (distance) C4'-P energy: -44.448
bonds (distance) P-C4' energy: -40.737
flat angles C4'-P-C4' energy: -46.305
flat angles P-C4'-P energy: -30.878
tors. eta vs tors. theta energy: -49.529
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: 6, replica: 2
=====================================
Write number: 148
Temperature: 1.221429
Total energy: -620.302338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.302338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.717469 (E_RNA)
where:
Base-Base interactions energy: -437.435
where: short stacking energy: -185.370
Base-Backbone interact. energy: -0.115
local terms energy: -184.167345
where:
bonds (distance) C4'-P energy: -38.656
bonds (distance) P-C4' energy: -27.764
flat angles C4'-P-C4' energy: -41.821
flat angles P-C4'-P energy: -26.252
tors. eta vs tors. theta energy: -49.675
Dist. restrs. and SS energy: 1.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 148
Temperature: 1.285714
Total energy: -584.871318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.871318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.253801 (E_RNA)
where:
Base-Base interactions energy: -400.494
where: short stacking energy: -172.746
Base-Backbone interact. energy: -0.742
local terms energy: -190.318365
where:
bonds (distance) C4'-P energy: -34.977
bonds (distance) P-C4' energy: -33.322
flat angles C4'-P-C4' energy: -47.730
flat angles P-C4'-P energy: -36.048
tors. eta vs tors. theta energy: -38.242
Dist. restrs. and SS energy: 5.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.300 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 148
Temperature: 1.350000
Total energy: -483.537329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.537329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.172160 (E_RNA)
where:
Base-Base interactions energy: -321.886
where: short stacking energy: -142.187
Base-Backbone interact. energy: -0.730
local terms energy: -163.556203
where:
bonds (distance) C4'-P energy: -32.254
bonds (distance) P-C4' energy: -44.031
flat angles C4'-P-C4' energy: -28.534
flat angles P-C4'-P energy: -24.289
tors. eta vs tors. theta energy: -34.448
Dist. restrs. and SS energy: 2.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 149
Temperature: 0.900000
Total energy: -796.727269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.727269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.300348 (E_RNA)
where:
Base-Base interactions energy: -573.125
where: short stacking energy: -234.420
Base-Backbone interact. energy: -0.016
local terms energy: -227.159826
where:
bonds (distance) C4'-P energy: -44.678
bonds (distance) P-C4' energy: -41.569
flat angles C4'-P-C4' energy: -47.057
flat angles P-C4'-P energy: -33.833
tors. eta vs tors. theta energy: -60.024
Dist. restrs. and SS energy: 3.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 149
Temperature: 0.964286
Total energy: -779.837897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.837897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.509300 (E_RNA)
where:
Base-Base interactions energy: -554.016
where: short stacking energy: -241.483
Base-Backbone interact. energy: -0.604
local terms energy: -225.888691
where:
bonds (distance) C4'-P energy: -45.173
bonds (distance) P-C4' energy: -30.882
flat angles C4'-P-C4' energy: -55.784
flat angles P-C4'-P energy: -27.983
tors. eta vs tors. theta energy: -66.067
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: 3, replica: 5
=====================================
Write number: 149
Temperature: 1.028571
Total energy: -744.884745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -744.884745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -746.337987 (E_RNA)
where:
Base-Base interactions energy: -525.615
where: short stacking energy: -227.081
Base-Backbone interact. energy: -0.856
local terms energy: -219.867384
where:
bonds (distance) C4'-P energy: -37.573
bonds (distance) P-C4' energy: -38.571
flat angles C4'-P-C4' energy: -52.831
flat angles P-C4'-P energy: -33.907
tors. eta vs tors. theta energy: -56.986
Dist. restrs. and SS energy: 1.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 149
Temperature: 1.092857
Total energy: -652.917713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.917713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.190313 (E_RNA)
where:
Base-Base interactions energy: -438.476
where: short stacking energy: -202.687
Base-Backbone interact. energy: -1.099
local terms energy: -213.615605
where:
bonds (distance) C4'-P energy: -41.679
bonds (distance) P-C4' energy: -44.431
flat angles C4'-P-C4' energy: -51.739
flat angles P-C4'-P energy: -28.861
tors. eta vs tors. theta energy: -46.906
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 149
Temperature: 1.157143
Total energy: -641.657487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.657487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.163382 (E_RNA)
where:
Base-Base interactions energy: -458.243
where: short stacking energy: -192.285
Base-Backbone interact. energy: 0.965
local terms energy: -184.885897
where:
bonds (distance) C4'-P energy: -26.879
bonds (distance) P-C4' energy: -46.945
flat angles C4'-P-C4' energy: -46.769
flat angles P-C4'-P energy: -24.403
tors. eta vs tors. theta energy: -39.890
Dist. restrs. and SS energy: 0.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 149
Temperature: 1.221429
Total energy: -615.904305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.904305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.346381 (E_RNA)
where:
Base-Base interactions energy: -422.012
where: short stacking energy: -181.298
Base-Backbone interact. energy: 0.914
local terms energy: -196.248725
where:
bonds (distance) C4'-P energy: -47.744
bonds (distance) P-C4' energy: -41.262
flat angles C4'-P-C4' energy: -45.147
flat angles P-C4'-P energy: -16.647
tors. eta vs tors. theta energy: -45.449
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: 7, replica: 6
=====================================
Write number: 149
Temperature: 1.285714
Total energy: -539.982744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.982744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.953264 (E_RNA)
where:
Base-Base interactions energy: -357.278
where: short stacking energy: -150.345
Base-Backbone interact. energy: -0.524
local terms energy: -185.151965
where:
bonds (distance) C4'-P energy: -40.983
bonds (distance) P-C4' energy: -37.632
flat angles C4'-P-C4' energy: -45.636
flat angles P-C4'-P energy: -31.490
tors. eta vs tors. theta energy: -29.410
Dist. restrs. and SS energy: 2.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 149
Temperature: 1.350000
Total energy: -499.448516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.448516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.690055 (E_RNA)
where:
Base-Base interactions energy: -348.189
where: short stacking energy: -140.795
Base-Backbone interact. energy: -0.946
local terms energy: -152.554886
where:
bonds (distance) C4'-P energy: -33.842
bonds (distance) P-C4' energy: -40.659
flat angles C4'-P-C4' energy: -33.165
flat angles P-C4'-P energy: -21.365
tors. eta vs tors. theta energy: -23.524
Dist. restrs. and SS energy: 2.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 150
Temperature: 0.900000
Total energy: -795.279878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.279878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.119247 (E_RNA)
where:
Base-Base interactions energy: -540.324
where: short stacking energy: -246.924
Base-Backbone interact. energy: -1.221
local terms energy: -255.573514
where:
bonds (distance) C4'-P energy: -45.077
bonds (distance) P-C4' energy: -53.466
flat angles C4'-P-C4' energy: -50.327
flat angles P-C4'-P energy: -38.237
tors. eta vs tors. theta energy: -68.466
Dist. restrs. and SS energy: 1.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 150
Temperature: 0.964286
Total energy: -771.783379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.783379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.365083 (E_RNA)
where:
Base-Base interactions energy: -551.725
where: short stacking energy: -215.354
Base-Backbone interact. energy: -1.338
local terms energy: -222.301469
where:
bonds (distance) C4'-P energy: -41.532
bonds (distance) P-C4' energy: -43.778
flat angles C4'-P-C4' energy: -48.996
flat angles P-C4'-P energy: -30.873
tors. eta vs tors. theta energy: -57.124
Dist. restrs. and SS energy: 3.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 150
Temperature: 1.028571
Total energy: -726.867003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.867003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.849335 (E_RNA)
where:
Base-Base interactions energy: -509.337
where: short stacking energy: -226.251
Base-Backbone interact. energy: -0.717
local terms energy: -218.795186
where:
bonds (distance) C4'-P energy: -29.294
bonds (distance) P-C4' energy: -49.056
flat angles C4'-P-C4' energy: -50.817
flat angles P-C4'-P energy: -33.191
tors. eta vs tors. theta energy: -56.437
Dist. restrs. and SS energy: 1.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 150
Temperature: 1.092857
Total energy: -661.372382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.372382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.027912 (E_RNA)
where:
Base-Base interactions energy: -446.376
where: short stacking energy: -191.368
Base-Backbone interact. energy: -0.238
local terms energy: -215.413147
where:
bonds (distance) C4'-P energy: -47.504
bonds (distance) P-C4' energy: -37.264
flat angles C4'-P-C4' energy: -48.405
flat angles P-C4'-P energy: -32.147
tors. eta vs tors. theta energy: -50.093
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: 4
=====================================
Write number: 150
Temperature: 1.157143
Total energy: -658.955823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.955823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.525378 (E_RNA)
where:
Base-Base interactions energy: -458.260
where: short stacking energy: -183.007
Base-Backbone interact. energy: 0.325
local terms energy: -202.590990
where:
bonds (distance) C4'-P energy: -44.978
bonds (distance) P-C4' energy: -31.436
flat angles C4'-P-C4' energy: -51.065
flat angles P-C4'-P energy: -30.836
tors. eta vs tors. theta energy: -44.276
Dist. restrs. and SS energy: 1.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 150
Temperature: 1.221429
Total energy: -640.595609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.595609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.725873 (E_RNA)
where:
Base-Base interactions energy: -451.230
where: short stacking energy: -187.959
Base-Backbone interact. energy: 0.738
local terms energy: -191.233592
where:
bonds (distance) C4'-P energy: -33.225
bonds (distance) P-C4' energy: -42.050
flat angles C4'-P-C4' energy: -44.309
flat angles P-C4'-P energy: -27.923
tors. eta vs tors. theta energy: -43.726
Dist. restrs. and SS energy: 1.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 150
Temperature: 1.285714
Total energy: -542.786045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.786045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.530572 (E_RNA)
where:
Base-Base interactions energy: -369.336
where: short stacking energy: -153.044
Base-Backbone interact. energy: -1.036
local terms energy: -177.158462
where:
bonds (distance) C4'-P energy: -33.564
bonds (distance) P-C4' energy: -39.742
flat angles C4'-P-C4' energy: -38.283
flat angles P-C4'-P energy: -39.959
tors. eta vs tors. theta energy: -25.610
Dist. restrs. and SS energy: 4.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 150
Temperature: 1.350000
Total energy: -464.901463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.901463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.582433 (E_RNA)
where:
Base-Base interactions energy: -313.044
where: short stacking energy: -118.706
Base-Backbone interact. energy: -0.769
local terms energy: -159.769155
where:
bonds (distance) C4'-P energy: -33.890
bonds (distance) P-C4' energy: -49.871
flat angles C4'-P-C4' energy: -34.158
flat angles P-C4'-P energy: -23.390
tors. eta vs tors. theta energy: -18.461
Dist. restrs. and SS energy: 8.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 151
Temperature: 0.900000
Total energy: -803.884074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.884074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.422066 (E_RNA)
where:
Base-Base interactions energy: -562.577
where: short stacking energy: -254.397
Base-Backbone interact. energy: -0.627
local terms energy: -242.217879
where:
bonds (distance) C4'-P energy: -49.417
bonds (distance) P-C4' energy: -48.946
flat angles C4'-P-C4' energy: -47.674
flat angles P-C4'-P energy: -30.726
tors. eta vs tors. theta energy: -65.455
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: 2, replica: 3
=====================================
Write number: 151
Temperature: 0.964286
Total energy: -793.583457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.583457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.360614 (E_RNA)
where:
Base-Base interactions energy: -551.510
where: short stacking energy: -230.605
Base-Backbone interact. energy: -1.142
local terms energy: -243.708396
where:
bonds (distance) C4'-P energy: -44.274
bonds (distance) P-C4' energy: -43.816
flat angles C4'-P-C4' energy: -52.613
flat angles P-C4'-P energy: -42.211
tors. eta vs tors. theta energy: -60.795
Dist. restrs. and SS energy: 2.777 (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: 5
=====================================
Write number: 151
Temperature: 1.028571
Total energy: -725.614302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -725.614302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.659021 (E_RNA)
where:
Base-Base interactions energy: -497.750
where: short stacking energy: -211.760
Base-Backbone interact. energy: 0.702
local terms energy: -230.611149
where:
bonds (distance) C4'-P energy: -42.125
bonds (distance) P-C4' energy: -50.489
flat angles C4'-P-C4' energy: -46.502
flat angles P-C4'-P energy: -36.840
tors. eta vs tors. theta energy: -54.656
Dist. restrs. and SS energy: 2.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 151
Temperature: 1.092857
Total energy: -662.722942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.722942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.160667 (E_RNA)
where:
Base-Base interactions energy: -446.688
where: short stacking energy: -194.507
Base-Backbone interact. energy: -2.328
local terms energy: -214.144674
where:
bonds (distance) C4'-P energy: -39.868
bonds (distance) P-C4' energy: -40.475
flat angles C4'-P-C4' energy: -45.159
flat angles P-C4'-P energy: -38.010
tors. eta vs tors. theta energy: -50.633
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 151
Temperature: 1.157143
Total energy: -610.945252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.945252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.229827 (E_RNA)
where:
Base-Base interactions energy: -421.097
where: short stacking energy: -186.605
Base-Backbone interact. energy: 0.440
local terms energy: -192.572679
where:
bonds (distance) C4'-P energy: -31.752
bonds (distance) P-C4' energy: -44.875
flat angles C4'-P-C4' energy: -43.810
flat angles P-C4'-P energy: -23.273
tors. eta vs tors. theta energy: -48.862
Dist. restrs. and SS energy: 2.285 (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: 151
Temperature: 1.221429
Total energy: -579.366310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.366310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.401298 (E_RNA)
where:
Base-Base interactions energy: -408.435
where: short stacking energy: -152.029
Base-Backbone interact. energy: 5.673
local terms energy: -177.639321
where:
bonds (distance) C4'-P energy: -31.584
bonds (distance) P-C4' energy: -41.290
flat angles C4'-P-C4' energy: -44.680
flat angles P-C4'-P energy: -25.817
tors. eta vs tors. theta energy: -34.268
Dist. restrs. and SS energy: 1.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 151
Temperature: 1.285714
Total energy: -542.560811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.560811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.685651 (E_RNA)
where:
Base-Base interactions energy: -375.856
where: short stacking energy: -159.918
Base-Backbone interact. energy: 0.287
local terms energy: -171.116889
where:
bonds (distance) C4'-P energy: -41.481
bonds (distance) P-C4' energy: -35.210
flat angles C4'-P-C4' energy: -35.536
flat angles P-C4'-P energy: -26.600
tors. eta vs tors. theta energy: -32.290
Dist. restrs. and SS energy: 4.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 151
Temperature: 1.350000
Total energy: -474.929118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.929118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.874912 (E_RNA)
where:
Base-Base interactions energy: -309.866
where: short stacking energy: -124.820
Base-Backbone interact. energy: 3.925
local terms energy: -179.933972
where:
bonds (distance) C4'-P energy: -34.739
bonds (distance) P-C4' energy: -38.815
flat angles C4'-P-C4' energy: -46.276
flat angles P-C4'-P energy: -31.485
tors. eta vs tors. theta energy: -28.618
Dist. restrs. and SS energy: 10.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 152
Temperature: 0.900000
Total energy: -806.719601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.719601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.397172 (E_RNA)
where:
Base-Base interactions energy: -573.310
where: short stacking energy: -256.258
Base-Backbone interact. energy: -0.893
local terms energy: -233.193347
where:
bonds (distance) C4'-P energy: -34.218
bonds (distance) P-C4' energy: -41.641
flat angles C4'-P-C4' energy: -57.725
flat angles P-C4'-P energy: -35.139
tors. eta vs tors. theta energy: -64.471
Dist. restrs. and SS energy: 0.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 152
Temperature: 0.964286
Total energy: -774.147826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.147826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.542063 (E_RNA)
where:
Base-Base interactions energy: -544.239
where: short stacking energy: -216.661
Base-Backbone interact. energy: 0.741
local terms energy: -233.044038
where:
bonds (distance) C4'-P energy: -40.412
bonds (distance) P-C4' energy: -44.984
flat angles C4'-P-C4' energy: -51.160
flat angles P-C4'-P energy: -38.791
tors. eta vs tors. theta energy: -57.698
Dist. restrs. and SS energy: 2.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 152
Temperature: 1.028571
Total energy: -718.921666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -718.921666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.208694 (E_RNA)
where:
Base-Base interactions energy: -512.977
where: short stacking energy: -213.455
Base-Backbone interact. energy: -0.815
local terms energy: -207.416886
where:
bonds (distance) C4'-P energy: -40.237
bonds (distance) P-C4' energy: -49.928
flat angles C4'-P-C4' energy: -42.454
flat angles P-C4'-P energy: -25.977
tors. eta vs tors. theta energy: -48.820
Dist. restrs. and SS energy: 2.287 (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: 4
=====================================
Write number: 152
Temperature: 1.092857
Total energy: -665.767790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.767790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.398245 (E_RNA)
where:
Base-Base interactions energy: -453.288
where: short stacking energy: -197.493
Base-Backbone interact. energy: -0.201
local terms energy: -212.908532
where:
bonds (distance) C4'-P energy: -42.586
bonds (distance) P-C4' energy: -49.404
flat angles C4'-P-C4' energy: -46.132
flat angles P-C4'-P energy: -30.375
tors. eta vs tors. theta energy: -44.412
Dist. restrs. and SS energy: 0.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 152
Temperature: 1.157143
Total energy: -613.578596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.578596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.463591 (E_RNA)
where:
Base-Base interactions energy: -398.187
where: short stacking energy: -173.284
Base-Backbone interact. energy: 0.875
local terms energy: -218.151209
where:
bonds (distance) C4'-P energy: -40.117
bonds (distance) P-C4' energy: -50.293
flat angles C4'-P-C4' energy: -41.138
flat angles P-C4'-P energy: -38.920
tors. eta vs tors. theta energy: -47.684
Dist. restrs. and SS energy: 1.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 152
Temperature: 1.221429
Total energy: -598.362784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.362784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.063732 (E_RNA)
where:
Base-Base interactions energy: -400.383
where: short stacking energy: -169.273
Base-Backbone interact. energy: -0.253
local terms energy: -198.427990
where:
bonds (distance) C4'-P energy: -35.872
bonds (distance) P-C4' energy: -43.247
flat angles C4'-P-C4' energy: -50.480
flat angles P-C4'-P energy: -28.798
tors. eta vs tors. theta energy: -40.032
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: 7, replica: 6
=====================================
Write number: 152
Temperature: 1.285714
Total energy: -589.174349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.174349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.106481 (E_RNA)
where:
Base-Base interactions energy: -404.892
where: short stacking energy: -163.636
Base-Backbone interact. energy: -0.880
local terms energy: -185.334065
where:
bonds (distance) C4'-P energy: -42.906
bonds (distance) P-C4' energy: -40.006
flat angles C4'-P-C4' energy: -42.722
flat angles P-C4'-P energy: -18.015
tors. eta vs tors. theta energy: -41.685
Dist. restrs. and SS energy: 1.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 152
Temperature: 1.350000
Total energy: -480.372019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.372019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.205599 (E_RNA)
where:
Base-Base interactions energy: -329.615
where: short stacking energy: -147.316
Base-Backbone interact. energy: -0.852
local terms energy: -154.738656
where:
bonds (distance) C4'-P energy: -40.485
bonds (distance) P-C4' energy: -34.646
flat angles C4'-P-C4' energy: -44.951
flat angles P-C4'-P energy: -12.355
tors. eta vs tors. theta energy: -22.302
Dist. restrs. and SS energy: 4.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 153
Temperature: 0.900000
Total energy: -812.139335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.139335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.443129 (E_RNA)
where:
Base-Base interactions energy: -569.505
where: short stacking energy: -253.669
Base-Backbone interact. energy: -2.297
local terms energy: -241.641277
where:
bonds (distance) C4'-P energy: -43.960
bonds (distance) P-C4' energy: -45.744
flat angles C4'-P-C4' energy: -52.937
flat angles P-C4'-P energy: -33.763
tors. eta vs tors. theta energy: -65.237
Dist. restrs. and SS energy: 1.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 153
Temperature: 0.964286
Total energy: -778.475734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.475734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.012349 (E_RNA)
where:
Base-Base interactions energy: -553.478
where: short stacking energy: -219.442
Base-Backbone interact. energy: 0.877
local terms energy: -230.411890
where:
bonds (distance) C4'-P energy: -46.523
bonds (distance) P-C4' energy: -45.422
flat angles C4'-P-C4' energy: -45.295
flat angles P-C4'-P energy: -32.713
tors. eta vs tors. theta energy: -60.459
Dist. restrs. and SS energy: 4.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 153
Temperature: 1.028571
Total energy: -720.893071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.893071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.847041 (E_RNA)
where:
Base-Base interactions energy: -501.108
where: short stacking energy: -199.728
Base-Backbone interact. energy: -0.652
local terms energy: -221.086973
where:
bonds (distance) C4'-P energy: -37.526
bonds (distance) P-C4' energy: -43.808
flat angles C4'-P-C4' energy: -48.988
flat angles P-C4'-P energy: -35.871
tors. eta vs tors. theta energy: -54.894
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: 4, replica: 4
=====================================
Write number: 153
Temperature: 1.092857
Total energy: -679.710872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.710872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.823239 (E_RNA)
where:
Base-Base interactions energy: -473.276
where: short stacking energy: -198.740
Base-Backbone interact. energy: 0.678
local terms energy: -208.224808
where:
bonds (distance) C4'-P energy: -38.264
bonds (distance) P-C4' energy: -51.517
flat angles C4'-P-C4' energy: -45.206
flat angles P-C4'-P energy: -23.356
tors. eta vs tors. theta energy: -49.882
Dist. restrs. and SS energy: 1.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 153
Temperature: 1.157143
Total energy: -613.943294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.943294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.837647 (E_RNA)
where:
Base-Base interactions energy: -414.635
where: short stacking energy: -189.502
Base-Backbone interact. energy: -0.447
local terms energy: -199.756217
where:
bonds (distance) C4'-P energy: -40.339
bonds (distance) P-C4' energy: -41.624
flat angles C4'-P-C4' energy: -45.686
flat angles P-C4'-P energy: -28.451
tors. eta vs tors. theta energy: -43.657
Dist. restrs. and SS energy: 0.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 153
Temperature: 1.221429
Total energy: -596.676972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.676972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.707293 (E_RNA)
where:
Base-Base interactions energy: -415.125
where: short stacking energy: -171.536
Base-Backbone interact. energy: -0.256
local terms energy: -182.326554
where:
bonds (distance) C4'-P energy: -36.531
bonds (distance) P-C4' energy: -36.310
flat angles C4'-P-C4' energy: -41.697
flat angles P-C4'-P energy: -33.686
tors. eta vs tors. theta energy: -34.103
Dist. restrs. and SS energy: 1.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 153
Temperature: 1.285714
Total energy: -560.727791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.727791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.163354 (E_RNA)
where:
Base-Base interactions energy: -396.413
where: short stacking energy: -183.866
Base-Backbone interact. energy: 0.256
local terms energy: -168.005798
where:
bonds (distance) C4'-P energy: -31.209
bonds (distance) P-C4' energy: -30.478
flat angles C4'-P-C4' energy: -42.119
flat angles P-C4'-P energy: -31.175
tors. eta vs tors. theta energy: -33.026
Dist. restrs. and SS energy: 3.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 153
Temperature: 1.350000
Total energy: -475.632819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.632819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.607038 (E_RNA)
where:
Base-Base interactions energy: -313.751
where: short stacking energy: -124.077
Base-Backbone interact. energy: -0.965
local terms energy: -165.891598
where:
bonds (distance) C4'-P energy: -44.834
bonds (distance) P-C4' energy: -38.842
flat angles C4'-P-C4' energy: -37.444
flat angles P-C4'-P energy: -27.852
tors. eta vs tors. theta energy: -16.920
Dist. restrs. and SS energy: 4.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 154
Temperature: 0.900000
Total energy: -808.089168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.089168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.563843 (E_RNA)
where:
Base-Base interactions energy: -571.842
where: short stacking energy: -253.185
Base-Backbone interact. energy: -1.072
local terms energy: -236.649959
where:
bonds (distance) C4'-P energy: -42.946
bonds (distance) P-C4' energy: -44.077
flat angles C4'-P-C4' energy: -53.966
flat angles P-C4'-P energy: -25.994
tors. eta vs tors. theta energy: -69.667
Dist. restrs. and SS energy: 1.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 154
Temperature: 0.964286
Total energy: -784.492044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.492044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.942690 (E_RNA)
where:
Base-Base interactions energy: -554.553
where: short stacking energy: -233.117
Base-Backbone interact. energy: -0.972
local terms energy: -234.417802
where:
bonds (distance) C4'-P energy: -41.424
bonds (distance) P-C4' energy: -47.575
flat angles C4'-P-C4' energy: -52.167
flat angles P-C4'-P energy: -33.127
tors. eta vs tors. theta energy: -60.126
Dist. restrs. and SS energy: 5.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 154
Temperature: 1.028571
Total energy: -752.493735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.493735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.281209 (E_RNA)
where:
Base-Base interactions energy: -520.918
where: short stacking energy: -226.502
Base-Backbone interact. energy: 0.078
local terms energy: -234.441108
where:
bonds (distance) C4'-P energy: -44.644
bonds (distance) P-C4' energy: -49.115
flat angles C4'-P-C4' energy: -52.123
flat angles P-C4'-P energy: -32.352
tors. eta vs tors. theta energy: -56.206
Dist. restrs. and SS energy: 2.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 154
Temperature: 1.092857
Total energy: -681.305643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.305643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.617785 (E_RNA)
where:
Base-Base interactions energy: -460.031
where: short stacking energy: -199.893
Base-Backbone interact. energy: -0.845
local terms energy: -220.741917
where:
bonds (distance) C4'-P energy: -44.102
bonds (distance) P-C4' energy: -47.839
flat angles C4'-P-C4' energy: -45.670
flat angles P-C4'-P energy: -34.001
tors. eta vs tors. theta energy: -49.129
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: 5, replica: 2
=====================================
Write number: 154
Temperature: 1.157143
Total energy: -665.425209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.425209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.795154 (E_RNA)
where:
Base-Base interactions energy: -455.277
where: short stacking energy: -200.231
Base-Backbone interact. energy: 1.754
local terms energy: -213.272575
where:
bonds (distance) C4'-P energy: -41.240
bonds (distance) P-C4' energy: -47.604
flat angles C4'-P-C4' energy: -43.861
flat angles P-C4'-P energy: -34.804
tors. eta vs tors. theta energy: -45.764
Dist. restrs. and SS energy: 1.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 154
Temperature: 1.221429
Total energy: -631.743772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.743772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.301319 (E_RNA)
where:
Base-Base interactions energy: -446.471
where: short stacking energy: -186.909
Base-Backbone interact. energy: 0.501
local terms energy: -186.331612
where:
bonds (distance) C4'-P energy: -37.409
bonds (distance) P-C4' energy: -39.161
flat angles C4'-P-C4' energy: -42.181
flat angles P-C4'-P energy: -22.310
tors. eta vs tors. theta energy: -45.271
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: 7
=====================================
Write number: 154
Temperature: 1.285714
Total energy: -459.991440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.991440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.152919 (E_RNA)
where:
Base-Base interactions energy: -317.911
where: short stacking energy: -124.690
Base-Backbone interact. energy: 0.252
local terms energy: -154.494209
where:
bonds (distance) C4'-P energy: -36.815
bonds (distance) P-C4' energy: -41.719
flat angles C4'-P-C4' energy: -36.715
flat angles P-C4'-P energy: -27.319
tors. eta vs tors. theta energy: -11.926
Dist. restrs. and SS energy: 12.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 154
Temperature: 1.350000
Total energy: -527.355331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.355331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.458784 (E_RNA)
where:
Base-Base interactions energy: -362.319
where: short stacking energy: -154.632
Base-Backbone interact. energy: -0.588
local terms energy: -166.551674
where:
bonds (distance) C4'-P energy: -39.117
bonds (distance) P-C4' energy: -34.027
flat angles C4'-P-C4' energy: -35.463
flat angles P-C4'-P energy: -29.922
tors. eta vs tors. theta energy: -28.023
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: 1, replica: 1
=====================================
Write number: 155
Temperature: 0.900000
Total energy: -805.708002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.708002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.812995 (E_RNA)
where:
Base-Base interactions energy: -554.692
where: short stacking energy: -251.462
Base-Backbone interact. energy: -0.483
local terms energy: -251.637660
where:
bonds (distance) C4'-P energy: -48.186
bonds (distance) P-C4' energy: -42.412
flat angles C4'-P-C4' energy: -50.016
flat angles P-C4'-P energy: -42.680
tors. eta vs tors. theta energy: -68.342
Dist. restrs. and SS energy: 1.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 155
Temperature: 0.964286
Total energy: -771.943180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.943180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.659387 (E_RNA)
where:
Base-Base interactions energy: -541.997
where: short stacking energy: -210.647
Base-Backbone interact. energy: -1.359
local terms energy: -232.303542
where:
bonds (distance) C4'-P energy: -39.059
bonds (distance) P-C4' energy: -49.518
flat angles C4'-P-C4' energy: -51.174
flat angles P-C4'-P energy: -38.471
tors. eta vs tors. theta energy: -54.083
Dist. restrs. and SS energy: 3.716 (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: 5
=====================================
Write number: 155
Temperature: 1.028571
Total energy: -696.247485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.247485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.706364 (E_RNA)
where:
Base-Base interactions energy: -484.305
where: short stacking energy: -198.809
Base-Backbone interact. energy: 0.869
local terms energy: -217.270515
where:
bonds (distance) C4'-P energy: -38.203
bonds (distance) P-C4' energy: -47.268
flat angles C4'-P-C4' energy: -49.109
flat angles P-C4'-P energy: -31.497
tors. eta vs tors. theta energy: -51.192
Dist. restrs. and SS energy: 4.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 155
Temperature: 1.092857
Total energy: -691.430716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.430716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.123701 (E_RNA)
where:
Base-Base interactions energy: -482.286
where: short stacking energy: -190.094
Base-Backbone interact. energy: 1.582
local terms energy: -211.420180
where:
bonds (distance) C4'-P energy: -39.387
bonds (distance) P-C4' energy: -49.495
flat angles C4'-P-C4' energy: -47.989
flat angles P-C4'-P energy: -30.754
tors. eta vs tors. theta energy: -43.795
Dist. restrs. and SS energy: 0.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 155
Temperature: 1.157143
Total energy: -637.939387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.939387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.355739 (E_RNA)
where:
Base-Base interactions energy: -442.149
where: short stacking energy: -205.462
Base-Backbone interact. energy: -0.980
local terms energy: -195.226878
where:
bonds (distance) C4'-P energy: -32.052
bonds (distance) P-C4' energy: -44.982
flat angles C4'-P-C4' energy: -44.215
flat angles P-C4'-P energy: -33.866
tors. eta vs tors. theta energy: -40.112
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: 6, replica: 8
=====================================
Write number: 155
Temperature: 1.221429
Total energy: -581.762236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.762236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.453022 (E_RNA)
where:
Base-Base interactions energy: -404.483
where: short stacking energy: -180.916
Base-Backbone interact. energy: 0.422
local terms energy: -178.392066
where:
bonds (distance) C4'-P energy: -29.550
bonds (distance) P-C4' energy: -39.669
flat angles C4'-P-C4' energy: -45.962
flat angles P-C4'-P energy: -26.956
tors. eta vs tors. theta energy: -36.255
Dist. restrs. and SS energy: 0.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 155
Temperature: 1.285714
Total energy: -469.980332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.980332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.068987 (E_RNA)
where:
Base-Base interactions energy: -328.338
where: short stacking energy: -147.093
Base-Backbone interact. energy: 1.163
local terms energy: -146.894538
where:
bonds (distance) C4'-P energy: -30.425
bonds (distance) P-C4' energy: -32.137
flat angles C4'-P-C4' energy: -39.723
flat angles P-C4'-P energy: -26.807
tors. eta vs tors. theta energy: -17.803
Dist. restrs. and SS energy: 4.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 155
Temperature: 1.350000
Total energy: -533.268186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.268186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.271167 (E_RNA)
where:
Base-Base interactions energy: -360.360
where: short stacking energy: -147.566
Base-Backbone interact. energy: -0.657
local terms energy: -175.253674
where:
bonds (distance) C4'-P energy: -33.368
bonds (distance) P-C4' energy: -41.570
flat angles C4'-P-C4' energy: -36.933
flat angles P-C4'-P energy: -27.549
tors. eta vs tors. theta energy: -35.834
Dist. restrs. and SS energy: 3.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 156
Temperature: 0.900000
Total energy: -804.620872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.620872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.839886 (E_RNA)
where:
Base-Base interactions energy: -555.442
where: short stacking energy: -253.021
Base-Backbone interact. energy: -0.456
local terms energy: -249.941154
where:
bonds (distance) C4'-P energy: -37.398
bonds (distance) P-C4' energy: -51.082
flat angles C4'-P-C4' energy: -55.423
flat angles P-C4'-P energy: -35.585
tors. eta vs tors. theta energy: -70.453
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: 2, replica: 3
=====================================
Write number: 156
Temperature: 0.964286
Total energy: -754.477022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.477022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -756.627050 (E_RNA)
where:
Base-Base interactions energy: -535.692
where: short stacking energy: -222.613
Base-Backbone interact. energy: 1.880
local terms energy: -222.815217
where:
bonds (distance) C4'-P energy: -38.812
bonds (distance) P-C4' energy: -41.772
flat angles C4'-P-C4' energy: -48.221
flat angles P-C4'-P energy: -36.832
tors. eta vs tors. theta energy: -57.179
Dist. restrs. and SS energy: 2.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 156
Temperature: 1.028571
Total energy: -699.320816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.320816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.518518 (E_RNA)
where:
Base-Base interactions energy: -484.435
where: short stacking energy: -191.344
Base-Backbone interact. energy: -2.261
local terms energy: -213.822339
where:
bonds (distance) C4'-P energy: -41.893
bonds (distance) P-C4' energy: -47.135
flat angles C4'-P-C4' energy: -46.121
flat angles P-C4'-P energy: -30.040
tors. eta vs tors. theta energy: -48.632
Dist. restrs. and SS energy: 1.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 156
Temperature: 1.092857
Total energy: -665.228432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.228432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.334452 (E_RNA)
where:
Base-Base interactions energy: -473.096
where: short stacking energy: -186.570
Base-Backbone interact. energy: -0.693
local terms energy: -192.545474
where:
bonds (distance) C4'-P energy: -37.840
bonds (distance) P-C4' energy: -36.055
flat angles C4'-P-C4' energy: -44.677
flat angles P-C4'-P energy: -29.057
tors. eta vs tors. theta energy: -44.918
Dist. restrs. and SS energy: 1.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 156
Temperature: 1.157143
Total energy: -645.667676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.667676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.004986 (E_RNA)
where:
Base-Base interactions energy: -449.601
where: short stacking energy: -192.301
Base-Backbone interact. energy: -0.888
local terms energy: -195.516053
where:
bonds (distance) C4'-P energy: -38.735
bonds (distance) P-C4' energy: -46.988
flat angles C4'-P-C4' energy: -44.396
flat angles P-C4'-P energy: -28.143
tors. eta vs tors. theta energy: -37.255
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: 6, replica: 8
=====================================
Write number: 156
Temperature: 1.221429
Total energy: -581.896598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.896598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.642620 (E_RNA)
where:
Base-Base interactions energy: -403.643
where: short stacking energy: -175.419
Base-Backbone interact. energy: 0.206
local terms energy: -180.205683
where:
bonds (distance) C4'-P energy: -32.199
bonds (distance) P-C4' energy: -33.609
flat angles C4'-P-C4' energy: -40.600
flat angles P-C4'-P energy: -29.641
tors. eta vs tors. theta energy: -44.157
Dist. restrs. and SS energy: 1.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 156
Temperature: 1.285714
Total energy: -549.637084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.637084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.758876 (E_RNA)
where:
Base-Base interactions energy: -376.588
where: short stacking energy: -154.784
Base-Backbone interact. energy: -1.564
local terms energy: -175.161369
where:
bonds (distance) C4'-P energy: -31.622
bonds (distance) P-C4' energy: -49.500
flat angles C4'-P-C4' energy: -39.775
flat angles P-C4'-P energy: -24.299
tors. eta vs tors. theta energy: -29.966
Dist. restrs. and SS energy: 3.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 156
Temperature: 1.350000
Total energy: -457.947737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.947737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.935572 (E_RNA)
where:
Base-Base interactions energy: -305.575
where: short stacking energy: -128.354
Base-Backbone interact. energy: -1.300
local terms energy: -153.060918
where:
bonds (distance) C4'-P energy: -38.390
bonds (distance) P-C4' energy: -32.377
flat angles C4'-P-C4' energy: -40.710
flat angles P-C4'-P energy: -25.829
tors. eta vs tors. theta energy: -15.755
Dist. restrs. and SS energy: 1.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 157
Temperature: 0.900000
Total energy: -815.108978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.108978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.517500 (E_RNA)
where:
Base-Base interactions energy: -557.440
where: short stacking energy: -245.600
Base-Backbone interact. energy: -0.557
local terms energy: -257.520628
where:
bonds (distance) C4'-P energy: -48.216
bonds (distance) P-C4' energy: -52.333
flat angles C4'-P-C4' energy: -52.047
flat angles P-C4'-P energy: -36.776
tors. eta vs tors. theta energy: -68.149
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 157
Temperature: 0.964286
Total energy: -775.464952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.464952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.700037 (E_RNA)
where:
Base-Base interactions energy: -547.618
where: short stacking energy: -221.883
Base-Backbone interact. energy: -1.686
local terms energy: -228.396841
where:
bonds (distance) C4'-P energy: -46.705
bonds (distance) P-C4' energy: -39.982
flat angles C4'-P-C4' energy: -49.603
flat angles P-C4'-P energy: -33.162
tors. eta vs tors. theta energy: -58.944
Dist. restrs. and SS energy: 2.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 157
Temperature: 1.028571
Total energy: -689.438457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.438457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.988629 (E_RNA)
where:
Base-Base interactions energy: -476.686
where: short stacking energy: -193.957
Base-Backbone interact. energy: -0.459
local terms energy: -212.843406
where:
bonds (distance) C4'-P energy: -46.301
bonds (distance) P-C4' energy: -36.513
flat angles C4'-P-C4' energy: -49.808
flat angles P-C4'-P energy: -30.003
tors. eta vs tors. theta energy: -50.219
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 157
Temperature: 1.092857
Total energy: -645.179232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.179232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.855694 (E_RNA)
where:
Base-Base interactions energy: -439.431
where: short stacking energy: -191.341
Base-Backbone interact. energy: 0.488
local terms energy: -207.912239
where:
bonds (distance) C4'-P energy: -50.544
bonds (distance) P-C4' energy: -37.064
flat angles C4'-P-C4' energy: -47.845
flat angles P-C4'-P energy: -26.828
tors. eta vs tors. theta energy: -45.632
Dist. restrs. and SS energy: 1.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 157
Temperature: 1.157143
Total energy: -673.101535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.101535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.354772 (E_RNA)
where:
Base-Base interactions energy: -481.676
where: short stacking energy: -201.572
Base-Backbone interact. energy: 0.505
local terms energy: -194.184205
where:
bonds (distance) C4'-P energy: -36.005
bonds (distance) P-C4' energy: -49.995
flat angles C4'-P-C4' energy: -39.976
flat angles P-C4'-P energy: -19.918
tors. eta vs tors. theta energy: -48.289
Dist. restrs. and SS energy: 2.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 157
Temperature: 1.221429
Total energy: -595.515321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.515321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.962151 (E_RNA)
where:
Base-Base interactions energy: -399.603
where: short stacking energy: -183.000
Base-Backbone interact. energy: -0.457
local terms energy: -200.902532
where:
bonds (distance) C4'-P energy: -30.566
bonds (distance) P-C4' energy: -38.548
flat angles C4'-P-C4' energy: -48.363
flat angles P-C4'-P energy: -36.722
tors. eta vs tors. theta energy: -46.703
Dist. restrs. and SS energy: 5.447 (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: 8
=====================================
Write number: 157
Temperature: 1.285714
Total energy: -590.399963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.399963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.342388 (E_RNA)
where:
Base-Base interactions energy: -415.260
where: short stacking energy: -171.467
Base-Backbone interact. energy: 3.915
local terms energy: -179.997729
where:
bonds (distance) C4'-P energy: -36.457
bonds (distance) P-C4' energy: -35.059
flat angles C4'-P-C4' energy: -48.936
flat angles P-C4'-P energy: -24.495
tors. eta vs tors. theta energy: -35.050
Dist. restrs. and SS energy: 0.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 157
Temperature: 1.350000
Total energy: -467.482043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.482043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.005642 (E_RNA)
where:
Base-Base interactions energy: -305.759
where: short stacking energy: -124.057
Base-Backbone interact. energy: -2.990
local terms energy: -162.255878
where:
bonds (distance) C4'-P energy: -42.292
bonds (distance) P-C4' energy: -36.962
flat angles C4'-P-C4' energy: -41.765
flat angles P-C4'-P energy: -20.216
tors. eta vs tors. theta energy: -21.020
Dist. restrs. and SS energy: 3.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 158
Temperature: 0.900000
Total energy: -790.758886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.758886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.398886 (E_RNA)
where:
Base-Base interactions energy: -564.029
where: short stacking energy: -231.293
Base-Backbone interact. energy: -1.020
local terms energy: -229.350380
where:
bonds (distance) C4'-P energy: -44.050
bonds (distance) P-C4' energy: -46.067
flat angles C4'-P-C4' energy: -49.155
flat angles P-C4'-P energy: -36.471
tors. eta vs tors. theta energy: -53.608
Dist. restrs. and SS energy: 3.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 158
Temperature: 0.964286
Total energy: -809.965352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.965352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.609396 (E_RNA)
where:
Base-Base interactions energy: -566.402
where: short stacking energy: -248.919
Base-Backbone interact. energy: -0.082
local terms energy: -244.125110
where:
bonds (distance) C4'-P energy: -45.560
bonds (distance) P-C4' energy: -37.568
flat angles C4'-P-C4' energy: -53.486
flat angles P-C4'-P energy: -36.086
tors. eta vs tors. theta energy: -71.426
Dist. restrs. and SS energy: 0.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 158
Temperature: 1.028571
Total energy: -719.020706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.020706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.461527 (E_RNA)
where:
Base-Base interactions energy: -505.133
where: short stacking energy: -210.514
Base-Backbone interact. energy: -1.626
local terms energy: -213.702590
where:
bonds (distance) C4'-P energy: -42.712
bonds (distance) P-C4' energy: -45.960
flat angles C4'-P-C4' energy: -48.679
flat angles P-C4'-P energy: -29.221
tors. eta vs tors. theta energy: -47.130
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: 4, replica: 2
=====================================
Write number: 158
Temperature: 1.092857
Total energy: -652.791191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.791191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.479352 (E_RNA)
where:
Base-Base interactions energy: -446.343
where: short stacking energy: -201.215
Base-Backbone interact. energy: -1.671
local terms energy: -205.465041
where:
bonds (distance) C4'-P energy: -39.035
bonds (distance) P-C4' energy: -35.918
flat angles C4'-P-C4' energy: -50.334
flat angles P-C4'-P energy: -31.848
tors. eta vs tors. theta energy: -48.330
Dist. restrs. and SS energy: 0.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 158
Temperature: 1.157143
Total energy: -695.347628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.347628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.867232 (E_RNA)
where:
Base-Base interactions energy: -478.482
where: short stacking energy: -196.673
Base-Backbone interact. energy: -0.695
local terms energy: -218.689547
where:
bonds (distance) C4'-P energy: -43.817
bonds (distance) P-C4' energy: -44.516
flat angles C4'-P-C4' energy: -43.046
flat angles P-C4'-P energy: -27.450
tors. eta vs tors. theta energy: -59.862
Dist. restrs. and SS energy: 2.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 158
Temperature: 1.221429
Total energy: -564.519121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.519121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.964592 (E_RNA)
where:
Base-Base interactions energy: -390.399
where: short stacking energy: -163.492
Base-Backbone interact. energy: -0.615
local terms energy: -177.951194
where:
bonds (distance) C4'-P energy: -41.476
bonds (distance) P-C4' energy: -35.172
flat angles C4'-P-C4' energy: -38.369
flat angles P-C4'-P energy: -28.326
tors. eta vs tors. theta energy: -34.609
Dist. restrs. and SS energy: 4.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 158
Temperature: 1.285714
Total energy: -555.588407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.588407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.860384 (E_RNA)
where:
Base-Base interactions energy: -388.376
where: short stacking energy: -160.097
Base-Backbone interact. energy: 0.118
local terms energy: -168.602360
where:
bonds (distance) C4'-P energy: -32.688
bonds (distance) P-C4' energy: -40.576
flat angles C4'-P-C4' energy: -36.876
flat angles P-C4'-P energy: -23.581
tors. eta vs tors. theta energy: -34.881
Dist. restrs. and SS energy: 1.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 158
Temperature: 1.350000
Total energy: -489.000445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.000445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.552889 (E_RNA)
where:
Base-Base interactions energy: -334.841
where: short stacking energy: -148.681
Base-Backbone interact. energy: 1.014
local terms energy: -163.726328
where:
bonds (distance) C4'-P energy: -26.287
bonds (distance) P-C4' energy: -41.000
flat angles C4'-P-C4' energy: -41.075
flat angles P-C4'-P energy: -24.457
tors. eta vs tors. theta energy: -30.908
Dist. restrs. and SS energy: 8.552 (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: 3
=====================================
Write number: 159
Temperature: 0.900000
Total energy: -795.558506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.558506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.748734 (E_RNA)
where:
Base-Base interactions energy: -562.099
where: short stacking energy: -221.594
Base-Backbone interact. energy: 0.271
local terms energy: -236.920839
where:
bonds (distance) C4'-P energy: -49.888
bonds (distance) P-C4' energy: -51.530
flat angles C4'-P-C4' energy: -45.291
flat angles P-C4'-P energy: -35.407
tors. eta vs tors. theta energy: -54.805
Dist. restrs. and SS energy: 3.190 (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: 4
=====================================
Write number: 159
Temperature: 0.964286
Total energy: -738.649388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.649388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -739.759438 (E_RNA)
where:
Base-Base interactions energy: -527.592
where: short stacking energy: -212.995
Base-Backbone interact. energy: -0.433
local terms energy: -211.734278
where:
bonds (distance) C4'-P energy: -43.279
bonds (distance) P-C4' energy: -47.646
flat angles C4'-P-C4' energy: -41.692
flat angles P-C4'-P energy: -28.055
tors. eta vs tors. theta energy: -51.063
Dist. restrs. and SS energy: 1.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 159
Temperature: 1.028571
Total energy: -783.651752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.651752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.961051 (E_RNA)
where:
Base-Base interactions energy: -539.903
where: short stacking energy: -243.737
Base-Backbone interact. energy: -0.198
local terms energy: -243.860179
where:
bonds (distance) C4'-P energy: -47.350
bonds (distance) P-C4' energy: -37.844
flat angles C4'-P-C4' energy: -58.452
flat angles P-C4'-P energy: -36.173
tors. eta vs tors. theta energy: -64.041
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: 5
=====================================
Write number: 159
Temperature: 1.092857
Total energy: -710.093864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.093864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.268088 (E_RNA)
where:
Base-Base interactions energy: -503.098
where: short stacking energy: -218.830
Base-Backbone interact. energy: -0.255
local terms energy: -208.914977
where:
bonds (distance) C4'-P energy: -40.406
bonds (distance) P-C4' energy: -36.625
flat angles C4'-P-C4' energy: -49.579
flat angles P-C4'-P energy: -26.849
tors. eta vs tors. theta energy: -55.456
Dist. restrs. and SS energy: 2.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 159
Temperature: 1.157143
Total energy: -635.182257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.182257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.044188 (E_RNA)
where:
Base-Base interactions energy: -428.938
where: short stacking energy: -190.014
Base-Backbone interact. energy: 0.133
local terms energy: -207.239769
where:
bonds (distance) C4'-P energy: -40.983
bonds (distance) P-C4' energy: -38.438
flat angles C4'-P-C4' energy: -46.821
flat angles P-C4'-P energy: -32.289
tors. eta vs tors. theta energy: -48.709
Dist. restrs. and SS energy: 0.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 159
Temperature: 1.221429
Total energy: -610.882148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.882148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.391476 (E_RNA)
where:
Base-Base interactions energy: -429.707
where: short stacking energy: -171.396
Base-Backbone interact. energy: -0.453
local terms energy: -181.231782
where:
bonds (distance) C4'-P energy: -31.181
bonds (distance) P-C4' energy: -47.307
flat angles C4'-P-C4' energy: -38.832
flat angles P-C4'-P energy: -23.111
tors. eta vs tors. theta energy: -40.801
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 159
Temperature: 1.285714
Total energy: -541.736289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.736289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.110427 (E_RNA)
where:
Base-Base interactions energy: -393.127
where: short stacking energy: -157.489
Base-Backbone interact. energy: -0.581
local terms energy: -153.402582
where:
bonds (distance) C4'-P energy: -38.261
bonds (distance) P-C4' energy: -25.359
flat angles C4'-P-C4' energy: -37.179
flat angles P-C4'-P energy: -14.515
tors. eta vs tors. theta energy: -38.089
Dist. restrs. and SS energy: 5.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 159
Temperature: 1.350000
Total energy: -489.275171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.275171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.797797 (E_RNA)
where:
Base-Base interactions energy: -316.850
where: short stacking energy: -148.607
Base-Backbone interact. energy: -0.457
local terms energy: -180.490838
where:
bonds (distance) C4'-P energy: -38.222
bonds (distance) P-C4' energy: -41.980
flat angles C4'-P-C4' energy: -43.018
flat angles P-C4'-P energy: -19.211
tors. eta vs tors. theta energy: -38.060
Dist. restrs. and SS energy: 8.523 (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: 4
=====================================
Write number: 160
Temperature: 0.900000
Total energy: -760.115540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -760.115540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.654960 (E_RNA)
where:
Base-Base interactions energy: -535.191
where: short stacking energy: -220.460
Base-Backbone interact. energy: -1.216
local terms energy: -225.247934
where:
bonds (distance) C4'-P energy: -45.906
bonds (distance) P-C4' energy: -47.615
flat angles C4'-P-C4' energy: -48.149
flat angles P-C4'-P energy: -31.514
tors. eta vs tors. theta energy: -52.064
Dist. restrs. and SS energy: 1.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 160
Temperature: 0.964286
Total energy: -777.120278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.120278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.397545 (E_RNA)
where:
Base-Base interactions energy: -551.398
where: short stacking energy: -211.894
Base-Backbone interact. energy: 2.438
local terms energy: -231.437563
where:
bonds (distance) C4'-P energy: -46.799
bonds (distance) P-C4' energy: -48.417
flat angles C4'-P-C4' energy: -45.105
flat angles P-C4'-P energy: -35.998
tors. eta vs tors. theta energy: -55.118
Dist. restrs. and SS energy: 3.277 (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: 1
=====================================
Write number: 160
Temperature: 1.028571
Total energy: -765.021706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.021706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.475805 (E_RNA)
where:
Base-Base interactions energy: -527.101
where: short stacking energy: -232.577
Base-Backbone interact. energy: -1.270
local terms energy: -238.105043
where:
bonds (distance) C4'-P energy: -37.581
bonds (distance) P-C4' energy: -51.351
flat angles C4'-P-C4' energy: -45.768
flat angles P-C4'-P energy: -36.815
tors. eta vs tors. theta energy: -66.590
Dist. restrs. and SS energy: 1.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 160
Temperature: 1.092857
Total energy: -714.987031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.987031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -717.965176 (E_RNA)
where:
Base-Base interactions energy: -501.584
where: short stacking energy: -210.488
Base-Backbone interact. energy: -0.147
local terms energy: -216.234743
where:
bonds (distance) C4'-P energy: -42.402
bonds (distance) P-C4' energy: -44.750
flat angles C4'-P-C4' energy: -39.970
flat angles P-C4'-P energy: -29.456
tors. eta vs tors. theta energy: -59.656
Dist. restrs. and SS energy: 2.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 160
Temperature: 1.157143
Total energy: -628.690291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.690291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.341140 (E_RNA)
where:
Base-Base interactions energy: -428.922
where: short stacking energy: -190.609
Base-Backbone interact. energy: 6.093
local terms energy: -206.512122
where:
bonds (distance) C4'-P energy: -43.434
bonds (distance) P-C4' energy: -38.682
flat angles C4'-P-C4' energy: -46.651
flat angles P-C4'-P energy: -30.515
tors. eta vs tors. theta energy: -47.230
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: 6, replica: 2
=====================================
Write number: 160
Temperature: 1.221429
Total energy: -613.427619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.427619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.890448 (E_RNA)
where:
Base-Base interactions energy: -430.416
where: short stacking energy: -177.415
Base-Backbone interact. energy: -0.590
local terms energy: -183.885208
where:
bonds (distance) C4'-P energy: -44.084
bonds (distance) P-C4' energy: -38.277
flat angles C4'-P-C4' energy: -43.317
flat angles P-C4'-P energy: -17.908
tors. eta vs tors. theta energy: -40.299
Dist. restrs. and SS energy: 1.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 160
Temperature: 1.285714
Total energy: -552.376070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.376070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.005870 (E_RNA)
where:
Base-Base interactions energy: -374.635
where: short stacking energy: -165.392
Base-Backbone interact. energy: -0.417
local terms energy: -180.953271
where:
bonds (distance) C4'-P energy: -34.716
bonds (distance) P-C4' energy: -36.061
flat angles C4'-P-C4' energy: -45.994
flat angles P-C4'-P energy: -32.930
tors. eta vs tors. theta energy: -31.252
Dist. restrs. and SS energy: 3.630 (S_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: 160
Temperature: 1.350000
Total energy: -498.852441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.852441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.420330 (E_RNA)
where:
Base-Base interactions energy: -339.963
where: short stacking energy: -151.357
Base-Backbone interact. energy: -0.742
local terms energy: -162.715038
where:
bonds (distance) C4'-P energy: -35.930
bonds (distance) P-C4' energy: -33.881
flat angles C4'-P-C4' energy: -41.892
flat angles P-C4'-P energy: -24.729
tors. eta vs tors. theta energy: -26.284
Dist. restrs. and SS energy: 4.568 (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: 4
=====================================
Write number: 161
Temperature: 0.900000
Total energy: -762.786135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.786135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.596342 (E_RNA)
where:
Base-Base interactions energy: -526.809
where: short stacking energy: -226.287
Base-Backbone interact. energy: -1.319
local terms energy: -236.468030
where:
bonds (distance) C4'-P energy: -43.579
bonds (distance) P-C4' energy: -49.870
flat angles C4'-P-C4' energy: -52.891
flat angles P-C4'-P energy: -34.199
tors. eta vs tors. theta energy: -55.929
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: 2, replica: 1
=====================================
Write number: 161
Temperature: 0.964286
Total energy: -804.060432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.060432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.106904 (E_RNA)
where:
Base-Base interactions energy: -556.082
where: short stacking energy: -245.179
Base-Backbone interact. energy: -1.091
local terms energy: -247.934046
where:
bonds (distance) C4'-P energy: -54.824
bonds (distance) P-C4' energy: -42.460
flat angles C4'-P-C4' energy: -49.777
flat angles P-C4'-P energy: -29.059
tors. eta vs tors. theta energy: -71.813
Dist. restrs. and SS energy: 1.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 161
Temperature: 1.028571
Total energy: -770.760068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.760068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.883561 (E_RNA)
where:
Base-Base interactions energy: -549.207
where: short stacking energy: -223.157
Base-Backbone interact. energy: -1.293
local terms energy: -222.383418
where:
bonds (distance) C4'-P energy: -40.914
bonds (distance) P-C4' energy: -37.154
flat angles C4'-P-C4' energy: -48.578
flat angles P-C4'-P energy: -40.061
tors. eta vs tors. theta energy: -55.677
Dist. restrs. and SS energy: 2.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 161
Temperature: 1.092857
Total energy: -718.599696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -718.599696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.460309 (E_RNA)
where:
Base-Base interactions energy: -508.581
where: short stacking energy: -229.858
Base-Backbone interact. energy: -0.838
local terms energy: -211.041565
where:
bonds (distance) C4'-P energy: -38.202
bonds (distance) P-C4' energy: -43.398
flat angles C4'-P-C4' energy: -47.606
flat angles P-C4'-P energy: -27.748
tors. eta vs tors. theta energy: -54.088
Dist. restrs. and SS energy: 1.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 161
Temperature: 1.157143
Total energy: -636.999661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.999661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.186262 (E_RNA)
where:
Base-Base interactions energy: -444.618
where: short stacking energy: -196.476
Base-Backbone interact. energy: -0.720
local terms energy: -192.848338
where:
bonds (distance) C4'-P energy: -34.869
bonds (distance) P-C4' energy: -39.009
flat angles C4'-P-C4' energy: -41.887
flat angles P-C4'-P energy: -31.230
tors. eta vs tors. theta energy: -45.854
Dist. restrs. and SS energy: 1.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 161
Temperature: 1.221429
Total energy: -620.443491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.443491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.408925 (E_RNA)
where:
Base-Base interactions energy: -415.728
where: short stacking energy: -178.639
Base-Backbone interact. energy: -1.742
local terms energy: -203.938729
where:
bonds (distance) C4'-P energy: -35.672
bonds (distance) P-C4' energy: -39.348
flat angles C4'-P-C4' energy: -49.237
flat angles P-C4'-P energy: -33.726
tors. eta vs tors. theta energy: -45.956
Dist. restrs. and SS energy: 0.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 161
Temperature: 1.285714
Total energy: -557.359983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.359983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.367754 (E_RNA)
where:
Base-Base interactions energy: -387.986
where: short stacking energy: -177.908
Base-Backbone interact. energy: -1.978
local terms energy: -171.402983
where:
bonds (distance) C4'-P energy: -27.210
bonds (distance) P-C4' energy: -38.434
flat angles C4'-P-C4' energy: -41.422
flat angles P-C4'-P energy: -23.661
tors. eta vs tors. theta energy: -40.677
Dist. restrs. and SS energy: 4.008 (S_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: 161
Temperature: 1.350000
Total energy: -469.923328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.923328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.770571 (E_RNA)
where:
Base-Base interactions energy: -319.119
where: short stacking energy: -135.641
Base-Backbone interact. energy: -0.416
local terms energy: -155.235768
where:
bonds (distance) C4'-P energy: -33.059
bonds (distance) P-C4' energy: -42.461
flat angles C4'-P-C4' energy: -35.602
flat angles P-C4'-P energy: -24.396
tors. eta vs tors. theta energy: -19.719
Dist. restrs. and SS energy: 4.847 (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: 1
=====================================
Write number: 162
Temperature: 0.900000
Total energy: -813.738856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.738856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.363337 (E_RNA)
where:
Base-Base interactions energy: -555.522
where: short stacking energy: -246.952
Base-Backbone interact. energy: 0.595
local terms energy: -259.436599
where:
bonds (distance) C4'-P energy: -50.477
bonds (distance) P-C4' energy: -49.551
flat angles C4'-P-C4' energy: -52.626
flat angles P-C4'-P energy: -32.530
tors. eta vs tors. theta energy: -74.253
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: 2, replica: 4
=====================================
Write number: 162
Temperature: 0.964286
Total energy: -741.145446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.145446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.165280 (E_RNA)
where:
Base-Base interactions energy: -507.827
where: short stacking energy: -204.298
Base-Backbone interact. energy: -2.332
local terms energy: -233.006415
where:
bonds (distance) C4'-P energy: -42.851
bonds (distance) P-C4' energy: -46.492
flat angles C4'-P-C4' energy: -51.222
flat angles P-C4'-P energy: -37.266
tors. eta vs tors. theta energy: -55.176
Dist. restrs. and SS energy: 2.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 162
Temperature: 1.028571
Total energy: -741.142819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.142819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -742.841953 (E_RNA)
where:
Base-Base interactions energy: -523.182
where: short stacking energy: -212.240
Base-Backbone interact. energy: 0.086
local terms energy: -219.746205
where:
bonds (distance) C4'-P energy: -44.128
bonds (distance) P-C4' energy: -45.026
flat angles C4'-P-C4' energy: -48.022
flat angles P-C4'-P energy: -29.395
tors. eta vs tors. theta energy: -53.174
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: 4, replica: 3
=====================================
Write number: 162
Temperature: 1.092857
Total energy: -747.478361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.478361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -750.939822 (E_RNA)
where:
Base-Base interactions energy: -538.124
where: short stacking energy: -220.170
Base-Backbone interact. energy: 5.973
local terms energy: -218.788336
where:
bonds (distance) C4'-P energy: -33.101
bonds (distance) P-C4' energy: -37.698
flat angles C4'-P-C4' energy: -48.995
flat angles P-C4'-P energy: -40.900
tors. eta vs tors. theta energy: -58.094
Dist. restrs. and SS energy: 3.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 162
Temperature: 1.157143
Total energy: -623.012417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.012417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.564873 (E_RNA)
where:
Base-Base interactions energy: -440.946
where: short stacking energy: -193.094
Base-Backbone interact. energy: 0.389
local terms energy: -186.007287
where:
bonds (distance) C4'-P energy: -30.153
bonds (distance) P-C4' energy: -40.157
flat angles C4'-P-C4' energy: -41.872
flat angles P-C4'-P energy: -25.295
tors. eta vs tors. theta energy: -48.530
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: 6, replica: 2
=====================================
Write number: 162
Temperature: 1.221429
Total energy: -604.013747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.013747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.445006 (E_RNA)
where:
Base-Base interactions energy: -416.713
where: short stacking energy: -187.413
Base-Backbone interact. energy: -0.583
local terms energy: -187.149044
where:
bonds (distance) C4'-P energy: -32.535
bonds (distance) P-C4' energy: -40.778
flat angles C4'-P-C4' energy: -50.024
flat angles P-C4'-P energy: -25.679
tors. eta vs tors. theta energy: -38.133
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: 6
=====================================
Write number: 162
Temperature: 1.285714
Total energy: -529.569475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.569475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.211136 (E_RNA)
where:
Base-Base interactions energy: -358.371
where: short stacking energy: -158.183
Base-Backbone interact. energy: -2.763
local terms energy: -170.077261
where:
bonds (distance) C4'-P energy: -31.254
bonds (distance) P-C4' energy: -46.231
flat angles C4'-P-C4' energy: -44.165
flat angles P-C4'-P energy: -23.099
tors. eta vs tors. theta energy: -25.327
Dist. restrs. and SS energy: 1.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 162
Temperature: 1.350000
Total energy: -482.634513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.634513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.262167 (E_RNA)
where:
Base-Base interactions energy: -324.561
where: short stacking energy: -156.335
Base-Backbone interact. energy: -0.398
local terms energy: -165.303043
where:
bonds (distance) C4'-P energy: -30.652
bonds (distance) P-C4' energy: -51.561
flat angles C4'-P-C4' energy: -35.669
flat angles P-C4'-P energy: -17.673
tors. eta vs tors. theta energy: -29.747
Dist. restrs. and SS energy: 7.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 163
Temperature: 0.900000
Total energy: -811.648173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.648173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.340029 (E_RNA)
where:
Base-Base interactions energy: -561.126
where: short stacking energy: -245.217
Base-Backbone interact. energy: 3.064
local terms energy: -254.277311
where:
bonds (distance) C4'-P energy: -44.756
bonds (distance) P-C4' energy: -49.087
flat angles C4'-P-C4' energy: -52.194
flat angles P-C4'-P energy: -38.981
tors. eta vs tors. theta energy: -69.259
Dist. restrs. and SS energy: 0.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 163
Temperature: 0.964286
Total energy: -760.431696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -760.431696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.690498 (E_RNA)
where:
Base-Base interactions energy: -540.658
where: short stacking energy: -220.198
Base-Backbone interact. energy: -0.315
local terms energy: -220.718274
where:
bonds (distance) C4'-P energy: -40.689
bonds (distance) P-C4' energy: -47.622
flat angles C4'-P-C4' energy: -53.581
flat angles P-C4'-P energy: -26.477
tors. eta vs tors. theta energy: -52.350
Dist. restrs. and SS energy: 1.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 163
Temperature: 1.028571
Total energy: -718.268565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -718.268565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.595237 (E_RNA)
where:
Base-Base interactions energy: -506.297
where: short stacking energy: -220.510
Base-Backbone interact. energy: -1.901
local terms energy: -212.397081
where:
bonds (distance) C4'-P energy: -31.527
bonds (distance) P-C4' energy: -47.494
flat angles C4'-P-C4' energy: -47.046
flat angles P-C4'-P energy: -28.048
tors. eta vs tors. theta energy: -58.283
Dist. restrs. and SS energy: 2.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 163
Temperature: 1.092857
Total energy: -739.128754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -739.128754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.321464 (E_RNA)
where:
Base-Base interactions energy: -520.576
where: short stacking energy: -226.548
Base-Backbone interact. energy: -0.185
local terms energy: -222.561099
where:
bonds (distance) C4'-P energy: -42.792
bonds (distance) P-C4' energy: -48.135
flat angles C4'-P-C4' energy: -45.769
flat angles P-C4'-P energy: -33.600
tors. eta vs tors. theta energy: -52.264
Dist. restrs. and SS energy: 4.193 (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: 8
=====================================
Write number: 163
Temperature: 1.157143
Total energy: -625.296818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.296818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.379190 (E_RNA)
where:
Base-Base interactions energy: -434.027
where: short stacking energy: -196.703
Base-Backbone interact. energy: 0.521
local terms energy: -192.873005
where:
bonds (distance) C4'-P energy: -35.887
bonds (distance) P-C4' energy: -43.711
flat angles C4'-P-C4' energy: -43.440
flat angles P-C4'-P energy: -28.940
tors. eta vs tors. theta energy: -40.895
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: 6, replica: 2
=====================================
Write number: 163
Temperature: 1.221429
Total energy: -591.899751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.899751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.836800 (E_RNA)
where:
Base-Base interactions energy: -403.001
where: short stacking energy: -161.829
Base-Backbone interact. energy: -0.949
local terms energy: -188.886369
where:
bonds (distance) C4'-P energy: -41.330
bonds (distance) P-C4' energy: -42.573
flat angles C4'-P-C4' energy: -38.928
flat angles P-C4'-P energy: -28.402
tors. eta vs tors. theta energy: -37.654
Dist. restrs. and SS energy: 0.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 163
Temperature: 1.285714
Total energy: -569.419765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.419765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.461782 (E_RNA)
where:
Base-Base interactions energy: -401.467
where: short stacking energy: -183.585
Base-Backbone interact. energy: -0.348
local terms energy: -170.646635
where:
bonds (distance) C4'-P energy: -36.035
bonds (distance) P-C4' energy: -38.280
flat angles C4'-P-C4' energy: -44.265
flat angles P-C4'-P energy: -13.114
tors. eta vs tors. theta energy: -38.953
Dist. restrs. and SS energy: 3.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 163
Temperature: 1.350000
Total energy: -473.849305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.849305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.123673 (E_RNA)
where:
Base-Base interactions energy: -327.167
where: short stacking energy: -136.322
Base-Backbone interact. energy: -1.089
local terms energy: -153.867750
where:
bonds (distance) C4'-P energy: -25.045
bonds (distance) P-C4' energy: -50.903
flat angles C4'-P-C4' energy: -39.650
flat angles P-C4'-P energy: -11.644
tors. eta vs tors. theta energy: -26.626
Dist. restrs. and SS energy: 8.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 164
Temperature: 0.900000
Total energy: -793.989779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.989779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.711425 (E_RNA)
where:
Base-Base interactions energy: -556.105
where: short stacking energy: -240.782
Base-Backbone interact. energy: 0.248
local terms energy: -238.853854
where:
bonds (distance) C4'-P energy: -32.441
bonds (distance) P-C4' energy: -49.685
flat angles C4'-P-C4' energy: -51.273
flat angles P-C4'-P energy: -37.514
tors. eta vs tors. theta energy: -67.940
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: 5
=====================================
Write number: 164
Temperature: 0.964286
Total energy: -794.625741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.625741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.138638 (E_RNA)
where:
Base-Base interactions energy: -561.243
where: short stacking energy: -226.269
Base-Backbone interact. energy: -0.363
local terms energy: -234.531960
where:
bonds (distance) C4'-P energy: -38.136
bonds (distance) P-C4' energy: -48.447
flat angles C4'-P-C4' energy: -52.589
flat angles P-C4'-P energy: -33.970
tors. eta vs tors. theta energy: -61.390
Dist. restrs. and SS energy: 1.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 164
Temperature: 1.028571
Total energy: -734.928897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -734.928897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -740.759010 (E_RNA)
where:
Base-Base interactions energy: -523.747
where: short stacking energy: -217.293
Base-Backbone interact. energy: 0.206
local terms energy: -217.218332
where:
bonds (distance) C4'-P energy: -49.449
bonds (distance) P-C4' energy: -39.926
flat angles C4'-P-C4' energy: -51.111
flat angles P-C4'-P energy: -33.306
tors. eta vs tors. theta energy: -43.427
Dist. restrs. and SS energy: 5.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 164
Temperature: 1.092857
Total energy: -688.020638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.020638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.685963 (E_RNA)
where:
Base-Base interactions energy: -496.050
where: short stacking energy: -217.538
Base-Backbone interact. energy: -1.484
local terms energy: -192.152458
where:
bonds (distance) C4'-P energy: -37.328
bonds (distance) P-C4' energy: -41.681
flat angles C4'-P-C4' energy: -35.965
flat angles P-C4'-P energy: -32.574
tors. eta vs tors. theta energy: -44.605
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: 5, replica: 2
=====================================
Write number: 164
Temperature: 1.157143
Total energy: -646.038567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.038567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.029202 (E_RNA)
where:
Base-Base interactions energy: -456.449
where: short stacking energy: -194.339
Base-Backbone interact. energy: -3.091
local terms energy: -187.488715
where:
bonds (distance) C4'-P energy: -37.046
bonds (distance) P-C4' energy: -42.954
flat angles C4'-P-C4' energy: -46.668
flat angles P-C4'-P energy: -22.403
tors. eta vs tors. theta energy: -38.418
Dist. restrs. and SS energy: 0.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 164
Temperature: 1.221429
Total energy: -602.644526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.644526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.343782 (E_RNA)
where:
Base-Base interactions energy: -404.472
where: short stacking energy: -171.516
Base-Backbone interact. energy: -0.550
local terms energy: -198.321774
where:
bonds (distance) C4'-P energy: -44.036
bonds (distance) P-C4' energy: -41.134
flat angles C4'-P-C4' energy: -47.998
flat angles P-C4'-P energy: -30.853
tors. eta vs tors. theta energy: -34.301
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: 7, replica: 6
=====================================
Write number: 164
Temperature: 1.285714
Total energy: -563.531847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.531847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.511188 (E_RNA)
where:
Base-Base interactions energy: -394.461
where: short stacking energy: -167.318
Base-Backbone interact. energy: 1.473
local terms energy: -174.523053
where:
bonds (distance) C4'-P energy: -39.824
bonds (distance) P-C4' energy: -37.962
flat angles C4'-P-C4' energy: -36.102
flat angles P-C4'-P energy: -23.569
tors. eta vs tors. theta energy: -37.066
Dist. restrs. and SS energy: 3.979 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 164
Temperature: 1.350000
Total energy: -467.498475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.498475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.650825 (E_RNA)
where:
Base-Base interactions energy: -325.493
where: short stacking energy: -143.417
Base-Backbone interact. energy: 0.215
local terms energy: -144.372671
where:
bonds (distance) C4'-P energy: -29.125
bonds (distance) P-C4' energy: -37.213
flat angles C4'-P-C4' energy: -36.580
flat angles P-C4'-P energy: -21.638
tors. eta vs tors. theta energy: -19.816
Dist. restrs. and SS energy: 2.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 165
Temperature: 0.900000
Total energy: -790.426737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.426737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.741952 (E_RNA)
where:
Base-Base interactions energy: -547.630
where: short stacking energy: -243.365
Base-Backbone interact. energy: -0.331
local terms energy: -242.780627
where:
bonds (distance) C4'-P energy: -47.274
bonds (distance) P-C4' energy: -52.126
flat angles C4'-P-C4' energy: -49.518
flat angles P-C4'-P energy: -33.353
tors. eta vs tors. theta energy: -60.510
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: 2, replica: 5
=====================================
Write number: 165
Temperature: 0.964286
Total energy: -790.182218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.182218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.530844 (E_RNA)
where:
Base-Base interactions energy: -553.093
where: short stacking energy: -221.292
Base-Backbone interact. energy: -0.479
local terms energy: -237.958567
where:
bonds (distance) C4'-P energy: -39.027
bonds (distance) P-C4' energy: -51.250
flat angles C4'-P-C4' energy: -51.863
flat angles P-C4'-P energy: -33.589
tors. eta vs tors. theta energy: -62.230
Dist. restrs. and SS energy: 1.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 165
Temperature: 1.028571
Total energy: -738.938262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.938262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.198666 (E_RNA)
where:
Base-Base interactions energy: -527.600
where: short stacking energy: -212.041
Base-Backbone interact. energy: -1.677
local terms energy: -215.921396
where:
bonds (distance) C4'-P energy: -41.948
bonds (distance) P-C4' energy: -53.813
flat angles C4'-P-C4' energy: -44.670
flat angles P-C4'-P energy: -29.105
tors. eta vs tors. theta energy: -46.385
Dist. restrs. and SS energy: 6.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 165
Temperature: 1.092857
Total energy: -727.832356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.832356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.880094 (E_RNA)
where:
Base-Base interactions energy: -513.040
where: short stacking energy: -216.561
Base-Backbone interact. energy: -1.823
local terms energy: -215.017239
where:
bonds (distance) C4'-P energy: -39.830
bonds (distance) P-C4' energy: -41.699
flat angles C4'-P-C4' energy: -47.522
flat angles P-C4'-P energy: -27.580
tors. eta vs tors. theta energy: -58.387
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: 5, replica: 2
=====================================
Write number: 165
Temperature: 1.157143
Total energy: -620.308795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.308795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.573906 (E_RNA)
where:
Base-Base interactions energy: -414.002
where: short stacking energy: -190.480
Base-Backbone interact. energy: -0.201
local terms energy: -207.370143
where:
bonds (distance) C4'-P energy: -47.807
bonds (distance) P-C4' energy: -37.276
flat angles C4'-P-C4' energy: -46.721
flat angles P-C4'-P energy: -32.272
tors. eta vs tors. theta energy: -43.294
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: 6, replica: 6
=====================================
Write number: 165
Temperature: 1.221429
Total energy: -550.896815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.896815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.709271 (E_RNA)
where:
Base-Base interactions energy: -379.224
where: short stacking energy: -156.331
Base-Backbone interact. energy: -1.158
local terms energy: -174.298646
where:
bonds (distance) C4'-P energy: -34.871
bonds (distance) P-C4' energy: -43.732
flat angles C4'-P-C4' energy: -43.512
flat angles P-C4'-P energy: -23.347
tors. eta vs tors. theta energy: -28.836
Dist. restrs. and SS energy: 2.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.971 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 165
Temperature: 1.285714
Total energy: -607.311512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.311512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.091768 (E_RNA)
where:
Base-Base interactions energy: -422.241
where: short stacking energy: -178.939
Base-Backbone interact. energy: -0.281
local terms energy: -186.570081
where:
bonds (distance) C4'-P energy: -43.402
bonds (distance) P-C4' energy: -32.198
flat angles C4'-P-C4' energy: -42.687
flat angles P-C4'-P energy: -32.375
tors. eta vs tors. theta energy: -35.908
Dist. restrs. and SS energy: 1.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 165
Temperature: 1.350000
Total energy: -486.392309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.392309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.355557 (E_RNA)
where:
Base-Base interactions energy: -325.259
where: short stacking energy: -138.675
Base-Backbone interact. energy: -1.416
local terms energy: -162.680450
where:
bonds (distance) C4'-P energy: -37.009
bonds (distance) P-C4' energy: -45.410
flat angles C4'-P-C4' energy: -43.912
flat angles P-C4'-P energy: -8.759
tors. eta vs tors. theta energy: -27.591
Dist. restrs. and SS energy: 2.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 166
Temperature: 0.900000
Total energy: -797.224517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.224517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.118538 (E_RNA)
where:
Base-Base interactions energy: -575.981
where: short stacking energy: -241.520
Base-Backbone interact. energy: -0.712
local terms energy: -221.425073
where:
bonds (distance) C4'-P energy: -37.444
bonds (distance) P-C4' energy: -39.087
flat angles C4'-P-C4' energy: -50.690
flat angles P-C4'-P energy: -32.043
tors. eta vs tors. theta energy: -62.161
Dist. restrs. and SS energy: 0.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 166
Temperature: 0.964286
Total energy: -779.629814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.629814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.667412 (E_RNA)
where:
Base-Base interactions energy: -555.247
where: short stacking energy: -242.906
Base-Backbone interact. energy: -2.754
local terms energy: -222.665915
where:
bonds (distance) C4'-P energy: -42.435
bonds (distance) P-C4' energy: -37.755
flat angles C4'-P-C4' energy: -45.956
flat angles P-C4'-P energy: -35.266
tors. eta vs tors. theta energy: -61.254
Dist. restrs. and SS energy: 1.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 166
Temperature: 1.028571
Total energy: -744.368796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -744.368796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.958597 (E_RNA)
where:
Base-Base interactions energy: -531.166
where: short stacking energy: -204.530
Base-Backbone interact. energy: 1.115
local terms energy: -219.906891
where:
bonds (distance) C4'-P energy: -44.465
bonds (distance) P-C4' energy: -45.135
flat angles C4'-P-C4' energy: -52.482
flat angles P-C4'-P energy: -24.554
tors. eta vs tors. theta energy: -53.270
Dist. restrs. and SS energy: 5.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 166
Temperature: 1.092857
Total energy: -733.562996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -733.562996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -735.745717 (E_RNA)
where:
Base-Base interactions energy: -513.843
where: short stacking energy: -213.225
Base-Backbone interact. energy: 0.088
local terms energy: -221.990441
where:
bonds (distance) C4'-P energy: -36.089
bonds (distance) P-C4' energy: -49.336
flat angles C4'-P-C4' energy: -42.726
flat angles P-C4'-P energy: -40.765
tors. eta vs tors. theta energy: -53.075
Dist. restrs. and SS energy: 2.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 166
Temperature: 1.157143
Total energy: -621.020562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.020562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.369713 (E_RNA)
where:
Base-Base interactions energy: -440.750
where: short stacking energy: -186.272
Base-Backbone interact. energy: 0.050
local terms energy: -181.670042
where:
bonds (distance) C4'-P energy: -37.201
bonds (distance) P-C4' energy: -38.641
flat angles C4'-P-C4' energy: -44.055
flat angles P-C4'-P energy: -23.855
tors. eta vs tors. theta energy: -37.917
Dist. restrs. and SS energy: 1.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 166
Temperature: 1.221429
Total energy: -590.424747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.424747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.171601 (E_RNA)
where:
Base-Base interactions energy: -399.229
where: short stacking energy: -171.912
Base-Backbone interact. energy: -0.736
local terms energy: -191.205950
where:
bonds (distance) C4'-P energy: -42.040
bonds (distance) P-C4' energy: -36.092
flat angles C4'-P-C4' energy: -44.524
flat angles P-C4'-P energy: -24.610
tors. eta vs tors. theta energy: -43.940
Dist. restrs. and SS energy: 0.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 166
Temperature: 1.285714
Total energy: -572.850177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.850177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.988675 (E_RNA)
where:
Base-Base interactions energy: -406.028
where: short stacking energy: -172.475
Base-Backbone interact. energy: -2.686
local terms energy: -165.275022
where:
bonds (distance) C4'-P energy: -38.136
bonds (distance) P-C4' energy: -23.617
flat angles C4'-P-C4' energy: -38.844
flat angles P-C4'-P energy: -28.681
tors. eta vs tors. theta energy: -35.997
Dist. restrs. and SS energy: 1.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 166
Temperature: 1.350000
Total energy: -513.001954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.001954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.033930 (E_RNA)
where:
Base-Base interactions energy: -335.796
where: short stacking energy: -134.560
Base-Backbone interact. energy: -0.779
local terms energy: -178.458506
where:
bonds (distance) C4'-P energy: -40.939
bonds (distance) P-C4' energy: -46.077
flat angles C4'-P-C4' energy: -30.630
flat angles P-C4'-P energy: -27.268
tors. eta vs tors. theta energy: -33.545
Dist. restrs. and SS energy: 2.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 167
Temperature: 0.900000
Total energy: -796.309005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.309005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.820423 (E_RNA)
where:
Base-Base interactions energy: -558.774
where: short stacking energy: -233.650
Base-Backbone interact. energy: -0.828
local terms energy: -238.218698
where:
bonds (distance) C4'-P energy: -43.982
bonds (distance) P-C4' energy: -47.193
flat angles C4'-P-C4' energy: -44.679
flat angles P-C4'-P energy: -43.950
tors. eta vs tors. theta energy: -58.414
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: 2, replica: 1
=====================================
Write number: 167
Temperature: 0.964286
Total energy: -779.099365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.099365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.120127 (E_RNA)
where:
Base-Base interactions energy: -558.527
where: short stacking energy: -246.032
Base-Backbone interact. energy: -1.447
local terms energy: -220.146467
where:
bonds (distance) C4'-P energy: -41.847
bonds (distance) P-C4' energy: -38.345
flat angles C4'-P-C4' energy: -45.406
flat angles P-C4'-P energy: -32.909
tors. eta vs tors. theta energy: -61.640
Dist. restrs. and SS energy: 1.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 167
Temperature: 1.028571
Total energy: -748.590426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.590426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -754.875595 (E_RNA)
where:
Base-Base interactions energy: -524.005
where: short stacking energy: -222.607
Base-Backbone interact. energy: -0.697
local terms energy: -230.173551
where:
bonds (distance) C4'-P energy: -37.416
bonds (distance) P-C4' energy: -50.364
flat angles C4'-P-C4' energy: -54.346
flat angles P-C4'-P energy: -35.506
tors. eta vs tors. theta energy: -52.541
Dist. restrs. and SS energy: 6.285 (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: 4
=====================================
Write number: 167
Temperature: 1.092857
Total energy: -730.250826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -730.250826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.414228 (E_RNA)
where:
Base-Base interactions energy: -510.971
where: short stacking energy: -216.352
Base-Backbone interact. energy: -0.492
local terms energy: -220.950990
where:
bonds (distance) C4'-P energy: -33.539
bonds (distance) P-C4' energy: -42.876
flat angles C4'-P-C4' energy: -47.465
flat angles P-C4'-P energy: -40.930
tors. eta vs tors. theta energy: -56.140
Dist. restrs. and SS energy: 2.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 167
Temperature: 1.157143
Total energy: -617.184643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.184643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.796132 (E_RNA)
where:
Base-Base interactions energy: -422.049
where: short stacking energy: -185.969
Base-Backbone interact. energy: -1.306
local terms energy: -195.440515
where:
bonds (distance) C4'-P energy: -34.510
bonds (distance) P-C4' energy: -45.954
flat angles C4'-P-C4' energy: -46.367
flat angles P-C4'-P energy: -27.935
tors. eta vs tors. theta energy: -40.674
Dist. restrs. and SS energy: 1.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 167
Temperature: 1.221429
Total energy: -592.825059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.825059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.479351 (E_RNA)
where:
Base-Base interactions energy: -409.227
where: short stacking energy: -170.763
Base-Backbone interact. energy: -0.827
local terms energy: -185.425717
where:
bonds (distance) C4'-P energy: -42.337
bonds (distance) P-C4' energy: -44.117
flat angles C4'-P-C4' energy: -33.208
flat angles P-C4'-P energy: -30.307
tors. eta vs tors. theta energy: -35.456
Dist. restrs. and SS energy: 2.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 167
Temperature: 1.285714
Total energy: -598.624721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.624721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.237267 (E_RNA)
where:
Base-Base interactions energy: -415.131
where: short stacking energy: -173.307
Base-Backbone interact. energy: -0.927
local terms energy: -183.179267
where:
bonds (distance) C4'-P energy: -39.963
bonds (distance) P-C4' energy: -44.252
flat angles C4'-P-C4' energy: -36.788
flat angles P-C4'-P energy: -21.581
tors. eta vs tors. theta energy: -40.595
Dist. restrs. and SS energy: 0.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 167
Temperature: 1.350000
Total energy: -502.986866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.986866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.303225 (E_RNA)
where:
Base-Base interactions energy: -359.319
where: short stacking energy: -148.495
Base-Backbone interact. energy: 2.494
local terms energy: -147.478418
where:
bonds (distance) C4'-P energy: -31.154
bonds (distance) P-C4' energy: -35.667
flat angles C4'-P-C4' energy: -29.875
flat angles P-C4'-P energy: -27.311
tors. eta vs tors. theta energy: -23.472
Dist. restrs. and SS energy: 1.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 168
Temperature: 0.900000
Total energy: -808.471444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.471444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.092008 (E_RNA)
where:
Base-Base interactions energy: -582.691
where: short stacking energy: -242.658
Base-Backbone interact. energy: 2.109
local terms energy: -229.510079
where:
bonds (distance) C4'-P energy: -42.339
bonds (distance) P-C4' energy: -46.378
flat angles C4'-P-C4' energy: -50.472
flat angles P-C4'-P energy: -30.339
tors. eta vs tors. theta energy: -59.982
Dist. restrs. and SS energy: 1.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 168
Temperature: 0.964286
Total energy: -771.538922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.538922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.769144 (E_RNA)
where:
Base-Base interactions energy: -526.047
where: short stacking energy: -224.157
Base-Backbone interact. energy: 0.104
local terms energy: -245.826192
where:
bonds (distance) C4'-P energy: -45.927
bonds (distance) P-C4' energy: -47.092
flat angles C4'-P-C4' energy: -47.197
flat angles P-C4'-P energy: -45.602
tors. eta vs tors. theta energy: -60.009
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: 4
=====================================
Write number: 168
Temperature: 1.028571
Total energy: -737.129386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.129386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -740.436029 (E_RNA)
where:
Base-Base interactions energy: -507.262
where: short stacking energy: -231.491
Base-Backbone interact. energy: 0.531
local terms energy: -233.704741
where:
bonds (distance) C4'-P energy: -43.447
bonds (distance) P-C4' energy: -45.189
flat angles C4'-P-C4' energy: -46.615
flat angles P-C4'-P energy: -40.317
tors. eta vs tors. theta energy: -58.137
Dist. restrs. and SS energy: 3.307 (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: 3
=====================================
Write number: 168
Temperature: 1.092857
Total energy: -739.490730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -739.490730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.226200 (E_RNA)
where:
Base-Base interactions energy: -525.225
where: short stacking energy: -222.880
Base-Backbone interact. energy: -0.217
local terms energy: -218.784413
where:
bonds (distance) C4'-P energy: -38.834
bonds (distance) P-C4' energy: -45.976
flat angles C4'-P-C4' energy: -50.455
flat angles P-C4'-P energy: -33.027
tors. eta vs tors. theta energy: -50.492
Dist. restrs. and SS energy: 4.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 168
Temperature: 1.157143
Total energy: -640.139603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.139603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.684015 (E_RNA)
where:
Base-Base interactions energy: -439.798
where: short stacking energy: -196.946
Base-Backbone interact. energy: -0.624
local terms energy: -201.261863
where:
bonds (distance) C4'-P energy: -32.511
bonds (distance) P-C4' energy: -42.870
flat angles C4'-P-C4' energy: -41.387
flat angles P-C4'-P energy: -27.497
tors. eta vs tors. theta energy: -56.997
Dist. restrs. and SS energy: 1.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 168
Temperature: 1.221429
Total energy: -618.152817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.152817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.943484 (E_RNA)
where:
Base-Base interactions energy: -423.811
where: short stacking energy: -194.580
Base-Backbone interact. energy: -0.589
local terms energy: -194.543977
where:
bonds (distance) C4'-P energy: -33.004
bonds (distance) P-C4' energy: -49.510
flat angles C4'-P-C4' energy: -40.566
flat angles P-C4'-P energy: -22.059
tors. eta vs tors. theta energy: -49.405
Dist. restrs. and SS energy: 0.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 168
Temperature: 1.285714
Total energy: -580.532330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.532330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.927581 (E_RNA)
where:
Base-Base interactions energy: -406.440
where: short stacking energy: -180.319
Base-Backbone interact. energy: -2.006
local terms energy: -172.482337
where:
bonds (distance) C4'-P energy: -36.573
bonds (distance) P-C4' energy: -29.684
flat angles C4'-P-C4' energy: -41.626
flat angles P-C4'-P energy: -21.131
tors. eta vs tors. theta energy: -43.468
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 168
Temperature: 1.350000
Total energy: -485.286692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.286692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.018817 (E_RNA)
where:
Base-Base interactions energy: -333.629
where: short stacking energy: -140.025
Base-Backbone interact. energy: 1.113
local terms energy: -158.503118
where:
bonds (distance) C4'-P energy: -31.440
bonds (distance) P-C4' energy: -39.028
flat angles C4'-P-C4' energy: -39.836
flat angles P-C4'-P energy: -25.147
tors. eta vs tors. theta energy: -23.053
Dist. restrs. and SS energy: 5.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 169
Temperature: 0.900000
Total energy: -811.478334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.478334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.587426 (E_RNA)
where:
Base-Base interactions energy: -581.718
where: short stacking energy: -247.570
Base-Backbone interact. energy: 0.441
local terms energy: -231.310894
where:
bonds (distance) C4'-P energy: -40.628
bonds (distance) P-C4' energy: -47.127
flat angles C4'-P-C4' energy: -49.564
flat angles P-C4'-P energy: -32.272
tors. eta vs tors. theta energy: -61.720
Dist. restrs. and SS energy: 1.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 169
Temperature: 0.964286
Total energy: -761.335692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.335692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.630208 (E_RNA)
where:
Base-Base interactions energy: -509.356
where: short stacking energy: -211.121
Base-Backbone interact. energy: -0.929
local terms energy: -251.345707
where:
bonds (distance) C4'-P energy: -47.412
bonds (distance) P-C4' energy: -51.130
flat angles C4'-P-C4' energy: -50.502
flat angles P-C4'-P energy: -38.900
tors. eta vs tors. theta energy: -63.401
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 169
Temperature: 1.028571
Total energy: -743.120952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -743.120952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.078877 (E_RNA)
where:
Base-Base interactions energy: -522.372
where: short stacking energy: -217.594
Base-Backbone interact. energy: 2.397
local terms energy: -225.104417
where:
bonds (distance) C4'-P energy: -43.582
bonds (distance) P-C4' energy: -45.453
flat angles C4'-P-C4' energy: -54.454
flat angles P-C4'-P energy: -27.161
tors. eta vs tors. theta energy: -54.454
Dist. restrs. and SS energy: 1.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 169
Temperature: 1.092857
Total energy: -722.564114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.564114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.616363 (E_RNA)
where:
Base-Base interactions energy: -530.695
where: short stacking energy: -223.268
Base-Backbone interact. energy: -0.448
local terms energy: -198.472865
where:
bonds (distance) C4'-P energy: -45.016
bonds (distance) P-C4' energy: -37.453
flat angles C4'-P-C4' energy: -39.527
flat angles P-C4'-P energy: -31.504
tors. eta vs tors. theta energy: -44.972
Dist. restrs. and SS energy: 7.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 169
Temperature: 1.157143
Total energy: -624.946415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.946415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.349604 (E_RNA)
where:
Base-Base interactions energy: -431.883
where: short stacking energy: -190.225
Base-Backbone interact. energy: -1.086
local terms energy: -193.380376
where:
bonds (distance) C4'-P energy: -36.829
bonds (distance) P-C4' energy: -35.779
flat angles C4'-P-C4' energy: -37.819
flat angles P-C4'-P energy: -23.583
tors. eta vs tors. theta energy: -59.371
Dist. restrs. and SS energy: 1.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 169
Temperature: 1.221429
Total energy: -622.334133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.334133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.943388 (E_RNA)
where:
Base-Base interactions energy: -423.416
where: short stacking energy: -182.771
Base-Backbone interact. energy: -0.743
local terms energy: -198.783925
where:
bonds (distance) C4'-P energy: -39.754
bonds (distance) P-C4' energy: -44.973
flat angles C4'-P-C4' energy: -44.158
flat angles P-C4'-P energy: -22.363
tors. eta vs tors. theta energy: -47.535
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: 7, replica: 6
=====================================
Write number: 169
Temperature: 1.285714
Total energy: -549.414897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.414897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.778439 (E_RNA)
where:
Base-Base interactions energy: -387.308
where: short stacking energy: -159.339
Base-Backbone interact. energy: -1.285
local terms energy: -163.186174
where:
bonds (distance) C4'-P energy: -35.749
bonds (distance) P-C4' energy: -30.598
flat angles C4'-P-C4' energy: -36.961
flat angles P-C4'-P energy: -28.177
tors. eta vs tors. theta energy: -31.701
Dist. restrs. and SS energy: 2.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 169
Temperature: 1.350000
Total energy: -473.990202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.990202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.427435 (E_RNA)
where:
Base-Base interactions energy: -329.304
where: short stacking energy: -135.444
Base-Backbone interact. energy: -1.207
local terms energy: -146.916505
where:
bonds (distance) C4'-P energy: -26.027
bonds (distance) P-C4' energy: -42.275
flat angles C4'-P-C4' energy: -33.136
flat angles P-C4'-P energy: -20.951
tors. eta vs tors. theta energy: -24.527
Dist. restrs. and SS energy: 3.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 170
Temperature: 0.900000
Total energy: -821.582294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.582294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.857412 (E_RNA)
where:
Base-Base interactions energy: -571.416
where: short stacking energy: -239.812
Base-Backbone interact. energy: -0.947
local terms energy: -250.494834
where:
bonds (distance) C4'-P energy: -49.943
bonds (distance) P-C4' energy: -46.408
flat angles C4'-P-C4' energy: -54.170
flat angles P-C4'-P energy: -39.044
tors. eta vs tors. theta energy: -60.930
Dist. restrs. and SS energy: 1.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 170
Temperature: 0.964286
Total energy: -774.488151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.488151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.033794 (E_RNA)
where:
Base-Base interactions energy: -532.506
where: short stacking energy: -246.757
Base-Backbone interact. energy: -1.248
local terms energy: -241.280157
where:
bonds (distance) C4'-P energy: -41.927
bonds (distance) P-C4' energy: -45.168
flat angles C4'-P-C4' energy: -47.765
flat angles P-C4'-P energy: -38.561
tors. eta vs tors. theta energy: -67.860
Dist. restrs. and SS energy: 0.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 170
Temperature: 1.028571
Total energy: -738.263347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.263347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.062457 (E_RNA)
where:
Base-Base interactions energy: -534.406
where: short stacking energy: -210.217
Base-Backbone interact. energy: 1.675
local terms energy: -211.331194
where:
bonds (distance) C4'-P energy: -44.202
bonds (distance) P-C4' energy: -40.823
flat angles C4'-P-C4' energy: -48.720
flat angles P-C4'-P energy: -25.475
tors. eta vs tors. theta energy: -52.112
Dist. restrs. and SS energy: 5.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 170
Temperature: 1.092857
Total energy: -712.396100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.396100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.863638 (E_RNA)
where:
Base-Base interactions energy: -511.944
where: short stacking energy: -209.905
Base-Backbone interact. energy: -1.120
local terms energy: -201.799475
where:
bonds (distance) C4'-P energy: -36.645
bonds (distance) P-C4' energy: -37.766
flat angles C4'-P-C4' energy: -46.061
flat angles P-C4'-P energy: -24.317
tors. eta vs tors. theta energy: -57.011
Dist. restrs. and SS energy: 2.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 170
Temperature: 1.157143
Total energy: -643.401270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.401270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.333308 (E_RNA)
where:
Base-Base interactions energy: -441.450
where: short stacking energy: -191.943
Base-Backbone interact. energy: 4.183
local terms energy: -207.066360
where:
bonds (distance) C4'-P energy: -37.524
bonds (distance) P-C4' energy: -51.146
flat angles C4'-P-C4' energy: -37.205
flat angles P-C4'-P energy: -29.657
tors. eta vs tors. theta energy: -51.535
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: 6, replica: 2
=====================================
Write number: 170
Temperature: 1.221429
Total energy: -614.294528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.294528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.139556 (E_RNA)
where:
Base-Base interactions energy: -406.152
where: short stacking energy: -181.553
Base-Backbone interact. energy: 0.635
local terms energy: -209.622158
where:
bonds (distance) C4'-P energy: -45.863
bonds (distance) P-C4' energy: -46.624
flat angles C4'-P-C4' energy: -37.738
flat angles P-C4'-P energy: -35.161
tors. eta vs tors. theta energy: -44.236
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: 7, replica: 6
=====================================
Write number: 170
Temperature: 1.285714
Total energy: -554.694150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.694150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.777238 (E_RNA)
where:
Base-Base interactions energy: -373.155
where: short stacking energy: -147.987
Base-Backbone interact. energy: -0.231
local terms energy: -183.391527
where:
bonds (distance) C4'-P energy: -41.473
bonds (distance) P-C4' energy: -38.974
flat angles C4'-P-C4' energy: -45.899
flat angles P-C4'-P energy: -29.801
tors. eta vs tors. theta energy: -27.244
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: 8, replica: 7
=====================================
Write number: 170
Temperature: 1.350000
Total energy: -476.503078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.503078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.870822 (E_RNA)
where:
Base-Base interactions energy: -316.865
where: short stacking energy: -140.088
Base-Backbone interact. energy: -1.393
local terms energy: -166.612755
where:
bonds (distance) C4'-P energy: -30.706
bonds (distance) P-C4' energy: -39.728
flat angles C4'-P-C4' energy: -36.506
flat angles P-C4'-P energy: -31.165
tors. eta vs tors. theta energy: -28.508
Dist. restrs. and SS energy: 8.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 171
Temperature: 0.900000
Total energy: -813.338472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.338472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.589489 (E_RNA)
where:
Base-Base interactions energy: -566.097
where: short stacking energy: -240.303
Base-Backbone interact. energy: -2.398
local terms energy: -246.094429
where:
bonds (distance) C4'-P energy: -45.210
bonds (distance) P-C4' energy: -48.684
flat angles C4'-P-C4' energy: -52.963
flat angles P-C4'-P energy: -36.991
tors. eta vs tors. theta energy: -62.247
Dist. restrs. and SS energy: 1.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 171
Temperature: 0.964286
Total energy: -760.616417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -760.616417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.801548 (E_RNA)
where:
Base-Base interactions energy: -539.540
where: short stacking energy: -213.693
Base-Backbone interact. energy: -0.628
local terms energy: -225.633556
where:
bonds (distance) C4'-P energy: -39.371
bonds (distance) P-C4' energy: -46.720
flat angles C4'-P-C4' energy: -51.670
flat angles P-C4'-P energy: -35.201
tors. eta vs tors. theta energy: -52.672
Dist. restrs. and SS energy: 5.185 (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: 1
=====================================
Write number: 171
Temperature: 1.028571
Total energy: -742.620595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.620595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.005697 (E_RNA)
where:
Base-Base interactions energy: -505.609
where: short stacking energy: -223.498
Base-Backbone interact. energy: -0.358
local terms energy: -237.038606
where:
bonds (distance) C4'-P energy: -49.224
bonds (distance) P-C4' energy: -42.793
flat angles C4'-P-C4' energy: -48.470
flat angles P-C4'-P energy: -30.189
tors. eta vs tors. theta energy: -66.364
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: 4
=====================================
Write number: 171
Temperature: 1.092857
Total energy: -732.041123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -732.041123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.198078 (E_RNA)
where:
Base-Base interactions energy: -511.575
where: short stacking energy: -228.713
Base-Backbone interact. energy: -0.785
local terms energy: -220.837937
where:
bonds (distance) C4'-P energy: -42.112
bonds (distance) P-C4' energy: -37.029
flat angles C4'-P-C4' energy: -48.831
flat angles P-C4'-P energy: -30.096
tors. eta vs tors. theta energy: -62.770
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: 5, replica: 8
=====================================
Write number: 171
Temperature: 1.157143
Total energy: -632.848107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.848107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.505011 (E_RNA)
where:
Base-Base interactions energy: -439.935
where: short stacking energy: -189.123
Base-Backbone interact. energy: -1.131
local terms energy: -192.439041
where:
bonds (distance) C4'-P energy: -38.431
bonds (distance) P-C4' energy: -42.354
flat angles C4'-P-C4' energy: -40.779
flat angles P-C4'-P energy: -27.927
tors. eta vs tors. theta energy: -42.948
Dist. restrs. and SS energy: 0.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 171
Temperature: 1.221429
Total energy: -626.771414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.771414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.949878 (E_RNA)
where:
Base-Base interactions energy: -421.290
where: short stacking energy: -174.019
Base-Backbone interact. energy: -0.196
local terms energy: -206.464017
where:
bonds (distance) C4'-P energy: -44.096
bonds (distance) P-C4' energy: -40.559
flat angles C4'-P-C4' energy: -46.234
flat angles P-C4'-P energy: -26.509
tors. eta vs tors. theta energy: -49.065
Dist. restrs. and SS energy: 1.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 171
Temperature: 1.285714
Total energy: -554.497425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.497425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.809798 (E_RNA)
where:
Base-Base interactions energy: -393.629
where: short stacking energy: -157.411
Base-Backbone interact. energy: 0.016
local terms energy: -161.196543
where:
bonds (distance) C4'-P energy: -35.083
bonds (distance) P-C4' energy: -23.047
flat angles C4'-P-C4' energy: -40.685
flat angles P-C4'-P energy: -31.854
tors. eta vs tors. theta energy: -30.527
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: 7
=====================================
Write number: 171
Temperature: 1.350000
Total energy: -503.756476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.756476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.328511 (E_RNA)
where:
Base-Base interactions energy: -339.914
where: short stacking energy: -157.446
Base-Backbone interact. energy: 1.088
local terms energy: -170.502178
where:
bonds (distance) C4'-P energy: -32.348
bonds (distance) P-C4' energy: -34.591
flat angles C4'-P-C4' energy: -45.694
flat angles P-C4'-P energy: -22.682
tors. eta vs tors. theta energy: -35.187
Dist. restrs. and SS energy: 5.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 172
Temperature: 0.900000
Total energy: -823.340757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.340757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.968269 (E_RNA)
where:
Base-Base interactions energy: -588.655
where: short stacking energy: -242.143
Base-Backbone interact. energy: -2.398
local terms energy: -233.915542
where:
bonds (distance) C4'-P energy: -49.402
bonds (distance) P-C4' energy: -41.946
flat angles C4'-P-C4' energy: -49.721
flat angles P-C4'-P energy: -31.103
tors. eta vs tors. theta energy: -61.744
Dist. restrs. and SS energy: 1.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 172
Temperature: 0.964286
Total energy: -764.818377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.818377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.395522 (E_RNA)
where:
Base-Base interactions energy: -551.718
where: short stacking energy: -218.741
Base-Backbone interact. energy: 0.206
local terms energy: -215.884250
where:
bonds (distance) C4'-P energy: -37.302
bonds (distance) P-C4' energy: -47.772
flat angles C4'-P-C4' energy: -41.976
flat angles P-C4'-P energy: -36.977
tors. eta vs tors. theta energy: -51.858
Dist. restrs. and SS energy: 2.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 172
Temperature: 1.028571
Total energy: -756.271343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.271343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.852294 (E_RNA)
where:
Base-Base interactions energy: -535.711
where: short stacking energy: -233.065
Base-Backbone interact. energy: 3.337
local terms energy: -226.477805
where:
bonds (distance) C4'-P energy: -39.885
bonds (distance) P-C4' energy: -37.514
flat angles C4'-P-C4' energy: -54.257
flat angles P-C4'-P energy: -30.107
tors. eta vs tors. theta energy: -64.715
Dist. restrs. and SS energy: 2.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 172
Temperature: 1.092857
Total energy: -724.205248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -724.205248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -725.282155 (E_RNA)
where:
Base-Base interactions energy: -528.071
where: short stacking energy: -242.467
Base-Backbone interact. energy: -1.336
local terms energy: -195.875319
where:
bonds (distance) C4'-P energy: -33.639
bonds (distance) P-C4' energy: -29.268
flat angles C4'-P-C4' energy: -45.900
flat angles P-C4'-P energy: -28.378
tors. eta vs tors. theta energy: -58.690
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: 5, replica: 8
=====================================
Write number: 172
Temperature: 1.157143
Total energy: -660.290250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.290250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.563229 (E_RNA)
where:
Base-Base interactions energy: -455.041
where: short stacking energy: -205.031
Base-Backbone interact. energy: -0.971
local terms energy: -204.550975
where:
bonds (distance) C4'-P energy: -40.045
bonds (distance) P-C4' energy: -36.211
flat angles C4'-P-C4' energy: -43.054
flat angles P-C4'-P energy: -31.085
tors. eta vs tors. theta energy: -54.155
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: 2
=====================================
Write number: 172
Temperature: 1.221429
Total energy: -615.697687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.697687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.172068 (E_RNA)
where:
Base-Base interactions energy: -394.026
where: short stacking energy: -171.507
Base-Backbone interact. energy: -1.746
local terms energy: -221.399797
where:
bonds (distance) C4'-P energy: -43.194
bonds (distance) P-C4' energy: -49.461
flat angles C4'-P-C4' energy: -44.911
flat angles P-C4'-P energy: -36.966
tors. eta vs tors. theta energy: -46.868
Dist. restrs. and SS energy: 1.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 172
Temperature: 1.285714
Total energy: -540.689815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.689815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.082853 (E_RNA)
where:
Base-Base interactions energy: -363.772
where: short stacking energy: -138.645
Base-Backbone interact. energy: -0.365
local terms energy: -178.945312
where:
bonds (distance) C4'-P energy: -35.631
bonds (distance) P-C4' energy: -43.622
flat angles C4'-P-C4' energy: -43.898
flat angles P-C4'-P energy: -26.759
tors. eta vs tors. theta energy: -29.035
Dist. restrs. and SS energy: 2.393 (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: 7
=====================================
Write number: 172
Temperature: 1.350000
Total energy: -476.296540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.296540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.604041 (E_RNA)
where:
Base-Base interactions energy: -328.615
where: short stacking energy: -125.387
Base-Backbone interact. energy: 3.220
local terms energy: -156.208565
where:
bonds (distance) C4'-P energy: -40.175
bonds (distance) P-C4' energy: -36.909
flat angles C4'-P-C4' energy: -39.902
flat angles P-C4'-P energy: -23.927
tors. eta vs tors. theta energy: -15.297
Dist. restrs. and SS energy: 5.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 173
Temperature: 0.900000
Total energy: -820.459026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.459026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.491450 (E_RNA)
where:
Base-Base interactions energy: -584.906
where: short stacking energy: -247.737
Base-Backbone interact. energy: -0.492
local terms energy: -236.093894
where:
bonds (distance) C4'-P energy: -44.002
bonds (distance) P-C4' energy: -45.641
flat angles C4'-P-C4' energy: -47.756
flat angles P-C4'-P energy: -35.232
tors. eta vs tors. theta energy: -63.464
Dist. restrs. and SS energy: 1.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 173
Temperature: 0.964286
Total energy: -766.478401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -766.478401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.818050 (E_RNA)
where:
Base-Base interactions energy: -542.299
where: short stacking energy: -218.621
Base-Backbone interact. energy: 0.841
local terms energy: -227.360176
where:
bonds (distance) C4'-P energy: -40.132
bonds (distance) P-C4' energy: -49.790
flat angles C4'-P-C4' energy: -47.327
flat angles P-C4'-P energy: -39.314
tors. eta vs tors. theta energy: -50.797
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: 3, replica: 4
=====================================
Write number: 173
Temperature: 1.028571
Total energy: -727.163397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.163397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.889213 (E_RNA)
where:
Base-Base interactions energy: -511.864
where: short stacking energy: -231.950
Base-Backbone interact. energy: 0.175
local terms energy: -217.200673
where:
bonds (distance) C4'-P energy: -44.542
bonds (distance) P-C4' energy: -39.124
flat angles C4'-P-C4' energy: -44.576
flat angles P-C4'-P energy: -28.590
tors. eta vs tors. theta energy: -60.369
Dist. restrs. and SS energy: 1.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 173
Temperature: 1.092857
Total energy: -734.562900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -734.562900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -735.114353 (E_RNA)
where:
Base-Base interactions energy: -505.542
where: short stacking energy: -216.978
Base-Backbone interact. energy: -0.964
local terms energy: -228.607712
where:
bonds (distance) C4'-P energy: -31.927
bonds (distance) P-C4' energy: -49.555
flat angles C4'-P-C4' energy: -48.435
flat angles P-C4'-P energy: -35.816
tors. eta vs tors. theta energy: -62.874
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: 5, replica: 8
=====================================
Write number: 173
Temperature: 1.157143
Total energy: -661.188337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.188337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.041680 (E_RNA)
where:
Base-Base interactions energy: -462.829
where: short stacking energy: -214.437
Base-Backbone interact. energy: -0.257
local terms energy: -198.955350
where:
bonds (distance) C4'-P energy: -28.674
bonds (distance) P-C4' energy: -43.419
flat angles C4'-P-C4' energy: -49.353
flat angles P-C4'-P energy: -23.975
tors. eta vs tors. theta energy: -53.534
Dist. restrs. and SS energy: 0.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 173
Temperature: 1.221429
Total energy: -623.674011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.674011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.525003 (E_RNA)
where:
Base-Base interactions energy: -429.815
where: short stacking energy: -188.038
Base-Backbone interact. energy: 1.222
local terms energy: -195.932148
where:
bonds (distance) C4'-P energy: -34.984
bonds (distance) P-C4' energy: -39.714
flat angles C4'-P-C4' energy: -47.502
flat angles P-C4'-P energy: -30.082
tors. eta vs tors. theta energy: -43.649
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: 7, replica: 6
=====================================
Write number: 173
Temperature: 1.285714
Total energy: -566.986013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.986013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.151824 (E_RNA)
where:
Base-Base interactions energy: -387.694
where: short stacking energy: -151.870
Base-Backbone interact. energy: -0.729
local terms energy: -182.729008
where:
bonds (distance) C4'-P energy: -38.985
bonds (distance) P-C4' energy: -37.490
flat angles C4'-P-C4' energy: -38.599
flat angles P-C4'-P energy: -29.846
tors. eta vs tors. theta energy: -37.808
Dist. restrs. and SS energy: 4.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 173
Temperature: 1.350000
Total energy: -510.448780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.448780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.538648 (E_RNA)
where:
Base-Base interactions energy: -357.653
where: short stacking energy: -135.264
Base-Backbone interact. energy: 0.097
local terms energy: -155.982238
where:
bonds (distance) C4'-P energy: -31.871
bonds (distance) P-C4' energy: -37.009
flat angles C4'-P-C4' energy: -37.010
flat angles P-C4'-P energy: -27.514
tors. eta vs tors. theta energy: -22.577
Dist. restrs. and SS energy: 3.090 (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: 5
=====================================
Write number: 174
Temperature: 0.900000
Total energy: -819.116124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.116124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.306983 (E_RNA)
where:
Base-Base interactions energy: -576.708
where: short stacking energy: -245.085
Base-Backbone interact. energy: -0.139
local terms energy: -243.459711
where:
bonds (distance) C4'-P energy: -45.089
bonds (distance) P-C4' energy: -46.017
flat angles C4'-P-C4' energy: -55.123
flat angles P-C4'-P energy: -33.068
tors. eta vs tors. theta energy: -64.163
Dist. restrs. and SS energy: 1.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 174
Temperature: 0.964286
Total energy: -744.848555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -744.848555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -751.256318 (E_RNA)
where:
Base-Base interactions energy: -537.139
where: short stacking energy: -216.692
Base-Backbone interact. energy: 0.213
local terms energy: -214.330431
where:
bonds (distance) C4'-P energy: -37.334
bonds (distance) P-C4' energy: -44.479
flat angles C4'-P-C4' energy: -42.727
flat angles P-C4'-P energy: -30.918
tors. eta vs tors. theta energy: -58.872
Dist. restrs. and SS energy: 6.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 174
Temperature: 1.028571
Total energy: -722.993176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.993176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.257435 (E_RNA)
where:
Base-Base interactions energy: -501.363
where: short stacking energy: -207.111
Base-Backbone interact. energy: -0.647
local terms energy: -222.248063
where:
bonds (distance) C4'-P energy: -41.741
bonds (distance) P-C4' energy: -43.047
flat angles C4'-P-C4' energy: -50.216
flat angles P-C4'-P energy: -24.703
tors. eta vs tors. theta energy: -62.541
Dist. restrs. and SS energy: 1.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 174
Temperature: 1.092857
Total energy: -726.610818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.610818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.241497 (E_RNA)
where:
Base-Base interactions energy: -515.252
where: short stacking energy: -234.147
Base-Backbone interact. energy: -1.452
local terms energy: -211.537343
where:
bonds (distance) C4'-P energy: -22.100
bonds (distance) P-C4' energy: -39.849
flat angles C4'-P-C4' energy: -53.330
flat angles P-C4'-P energy: -38.341
tors. eta vs tors. theta energy: -57.918
Dist. restrs. and SS energy: 1.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 174
Temperature: 1.157143
Total energy: -627.851938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.851938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.327298 (E_RNA)
where:
Base-Base interactions energy: -434.550
where: short stacking energy: -187.268
Base-Backbone interact. energy: 0.306
local terms energy: -194.084180
where:
bonds (distance) C4'-P energy: -35.733
bonds (distance) P-C4' energy: -28.256
flat angles C4'-P-C4' energy: -48.046
flat angles P-C4'-P energy: -30.669
tors. eta vs tors. theta energy: -51.381
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 174
Temperature: 1.221429
Total energy: -618.326758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.326758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.220172 (E_RNA)
where:
Base-Base interactions energy: -398.828
where: short stacking energy: -183.445
Base-Backbone interact. energy: -0.542
local terms energy: -220.849485
where:
bonds (distance) C4'-P energy: -38.210
bonds (distance) P-C4' energy: -48.575
flat angles C4'-P-C4' energy: -44.906
flat angles P-C4'-P energy: -33.624
tors. eta vs tors. theta energy: -55.534
Dist. restrs. and SS energy: 1.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 174
Temperature: 1.285714
Total energy: -542.142279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.142279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.089583 (E_RNA)
where:
Base-Base interactions energy: -379.951
where: short stacking energy: -149.261
Base-Backbone interact. energy: -2.643
local terms energy: -165.494831
where:
bonds (distance) C4'-P energy: -37.809
bonds (distance) P-C4' energy: -50.424
flat angles C4'-P-C4' energy: -27.560
flat angles P-C4'-P energy: -24.954
tors. eta vs tors. theta energy: -24.748
Dist. restrs. and SS energy: 5.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 174
Temperature: 1.350000
Total energy: -497.631834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.631834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.155929 (E_RNA)
where:
Base-Base interactions energy: -342.289
where: short stacking energy: -127.094
Base-Backbone interact. energy: -0.982
local terms energy: -157.885091
where:
bonds (distance) C4'-P energy: -38.407
bonds (distance) P-C4' energy: -43.080
flat angles C4'-P-C4' energy: -27.473
flat angles P-C4'-P energy: -22.523
tors. eta vs tors. theta energy: -26.402
Dist. restrs. and SS energy: 3.524 (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: 5
=====================================
Write number: 175
Temperature: 0.900000
Total energy: -823.183493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.183493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.225996 (E_RNA)
where:
Base-Base interactions energy: -577.075
where: short stacking energy: -248.250
Base-Backbone interact. energy: -0.742
local terms energy: -246.408714
where:
bonds (distance) C4'-P energy: -43.365
bonds (distance) P-C4' energy: -49.138
flat angles C4'-P-C4' energy: -56.229
flat angles P-C4'-P energy: -36.210
tors. eta vs tors. theta energy: -61.466
Dist. restrs. and SS energy: 1.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 175
Temperature: 0.964286
Total energy: -748.063027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.063027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -750.141390 (E_RNA)
where:
Base-Base interactions energy: -528.810
where: short stacking energy: -211.821
Base-Backbone interact. energy: 2.852
local terms energy: -224.183317
where:
bonds (distance) C4'-P energy: -49.039
bonds (distance) P-C4' energy: -44.871
flat angles C4'-P-C4' energy: -44.405
flat angles P-C4'-P energy: -34.145
tors. eta vs tors. theta energy: -51.723
Dist. restrs. and SS energy: 2.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 175
Temperature: 1.028571
Total energy: -743.123652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -743.123652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.270041 (E_RNA)
where:
Base-Base interactions energy: -512.778
where: short stacking energy: -218.028
Base-Backbone interact. energy: -1.549
local terms energy: -230.943171
where:
bonds (distance) C4'-P energy: -37.060
bonds (distance) P-C4' energy: -46.564
flat angles C4'-P-C4' energy: -51.593
flat angles P-C4'-P energy: -33.415
tors. eta vs tors. theta energy: -62.311
Dist. restrs. and SS energy: 2.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 175
Temperature: 1.092857
Total energy: -727.430029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.430029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.518035 (E_RNA)
where:
Base-Base interactions energy: -512.755
where: short stacking energy: -225.134
Base-Backbone interact. energy: -0.813
local terms energy: -214.950197
where:
bonds (distance) C4'-P energy: -36.544
bonds (distance) P-C4' energy: -43.565
flat angles C4'-P-C4' energy: -44.612
flat angles P-C4'-P energy: -31.622
tors. eta vs tors. theta energy: -58.608
Dist. restrs. and SS energy: 1.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 175
Temperature: 1.157143
Total energy: -637.769242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.769242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.009137 (E_RNA)
where:
Base-Base interactions energy: -442.814
where: short stacking energy: -219.469
Base-Backbone interact. energy: -0.539
local terms energy: -195.656356
where:
bonds (distance) C4'-P energy: -37.302
bonds (distance) P-C4' energy: -39.980
flat angles C4'-P-C4' energy: -37.299
flat angles P-C4'-P energy: -29.532
tors. eta vs tors. theta energy: -51.543
Dist. restrs. and SS energy: 1.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 175
Temperature: 1.221429
Total energy: -593.968296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.968296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.298696 (E_RNA)
where:
Base-Base interactions energy: -396.902
where: short stacking energy: -173.380
Base-Backbone interact. energy: -0.189
local terms energy: -198.207689
where:
bonds (distance) C4'-P energy: -50.916
bonds (distance) P-C4' energy: -35.423
flat angles C4'-P-C4' energy: -40.154
flat angles P-C4'-P energy: -25.891
tors. eta vs tors. theta energy: -45.824
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: 7, replica: 6
=====================================
Write number: 175
Temperature: 1.285714
Total energy: -530.154661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.154661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.670519 (E_RNA)
where:
Base-Base interactions energy: -366.690
where: short stacking energy: -157.550
Base-Backbone interact. energy: 1.083
local terms energy: -168.063384
where:
bonds (distance) C4'-P energy: -32.219
bonds (distance) P-C4' energy: -44.099
flat angles C4'-P-C4' energy: -30.123
flat angles P-C4'-P energy: -29.750
tors. eta vs tors. theta energy: -31.872
Dist. restrs. and SS energy: 3.516 (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: 7
=====================================
Write number: 175
Temperature: 1.350000
Total energy: -495.186657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.186657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.176382 (E_RNA)
where:
Base-Base interactions energy: -348.945
where: short stacking energy: -150.126
Base-Backbone interact. energy: -0.292
local terms energy: -148.939088
where:
bonds (distance) C4'-P energy: -28.667
bonds (distance) P-C4' energy: -30.743
flat angles C4'-P-C4' energy: -41.139
flat angles P-C4'-P energy: -25.316
tors. eta vs tors. theta energy: -23.074
Dist. restrs. and SS energy: 2.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 176
Temperature: 0.900000
Total energy: -786.998893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.998893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.063236 (E_RNA)
where:
Base-Base interactions energy: -542.583
where: short stacking energy: -227.323
Base-Backbone interact. energy: -1.492
local terms energy: -243.988758
where:
bonds (distance) C4'-P energy: -50.571
bonds (distance) P-C4' energy: -50.046
flat angles C4'-P-C4' energy: -49.076
flat angles P-C4'-P energy: -29.821
tors. eta vs tors. theta energy: -64.476
Dist. restrs. and SS energy: 1.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 176
Temperature: 0.964286
Total energy: -757.670696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.670696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.240172 (E_RNA)
where:
Base-Base interactions energy: -537.231
where: short stacking energy: -219.192
Base-Backbone interact. energy: 0.614
local terms energy: -223.623018
where:
bonds (distance) C4'-P energy: -39.071
bonds (distance) P-C4' energy: -49.736
flat angles C4'-P-C4' energy: -43.749
flat angles P-C4'-P energy: -37.641
tors. eta vs tors. theta energy: -53.426
Dist. restrs. and SS energy: 2.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 176
Temperature: 1.028571
Total energy: -759.180348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.180348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.307126 (E_RNA)
where:
Base-Base interactions energy: -526.156
where: short stacking energy: -228.812
Base-Backbone interact. energy: -0.420
local terms energy: -233.730519
where:
bonds (distance) C4'-P energy: -47.150
bonds (distance) P-C4' energy: -43.468
flat angles C4'-P-C4' energy: -50.266
flat angles P-C4'-P energy: -32.016
tors. eta vs tors. theta energy: -60.830
Dist. restrs. and SS energy: 1.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 176
Temperature: 1.092857
Total energy: -732.977480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -732.977480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -734.767168 (E_RNA)
where:
Base-Base interactions energy: -516.001
where: short stacking energy: -213.680
Base-Backbone interact. energy: -0.848
local terms energy: -217.918311
where:
bonds (distance) C4'-P energy: -38.791
bonds (distance) P-C4' energy: -47.410
flat angles C4'-P-C4' energy: -46.613
flat angles P-C4'-P energy: -31.445
tors. eta vs tors. theta energy: -53.660
Dist. restrs. and SS energy: 1.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 176
Temperature: 1.157143
Total energy: -612.284427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.284427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.234986 (E_RNA)
where:
Base-Base interactions energy: -410.274
where: short stacking energy: -180.526
Base-Backbone interact. energy: -1.056
local terms energy: -201.904906
where:
bonds (distance) C4'-P energy: -39.046
bonds (distance) P-C4' energy: -44.443
flat angles C4'-P-C4' energy: -46.341
flat angles P-C4'-P energy: -32.539
tors. eta vs tors. theta energy: -39.536
Dist. restrs. and SS energy: 0.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 176
Temperature: 1.221429
Total energy: -608.685622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.685622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.811378 (E_RNA)
where:
Base-Base interactions energy: -422.119
where: short stacking energy: -200.273
Base-Backbone interact. energy: 1.596
local terms energy: -189.288116
where:
bonds (distance) C4'-P energy: -35.683
bonds (distance) P-C4' energy: -33.090
flat angles C4'-P-C4' energy: -45.389
flat angles P-C4'-P energy: -19.724
tors. eta vs tors. theta energy: -55.402
Dist. restrs. and SS energy: 1.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 176
Temperature: 1.285714
Total energy: -521.301453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.301453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.521720 (E_RNA)
where:
Base-Base interactions energy: -347.936
where: short stacking energy: -140.564
Base-Backbone interact. energy: -1.252
local terms energy: -175.334435
where:
bonds (distance) C4'-P energy: -42.967
bonds (distance) P-C4' energy: -37.778
flat angles C4'-P-C4' energy: -44.165
flat angles P-C4'-P energy: -23.624
tors. eta vs tors. theta energy: -26.801
Dist. restrs. and SS energy: 3.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 176
Temperature: 1.350000
Total energy: -497.517378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.517378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.514932 (E_RNA)
where:
Base-Base interactions energy: -350.347
where: short stacking energy: -150.722
Base-Backbone interact. energy: -0.938
local terms energy: -147.230854
where:
bonds (distance) C4'-P energy: -36.963
bonds (distance) P-C4' energy: -34.105
flat angles C4'-P-C4' energy: -33.309
flat angles P-C4'-P energy: -16.113
tors. eta vs tors. theta energy: -26.741
Dist. restrs. and SS energy: 0.998 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 177
Temperature: 0.900000
Total energy: -812.375807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.375807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.969832 (E_RNA)
where:
Base-Base interactions energy: -570.766
where: short stacking energy: -241.015
Base-Backbone interact. energy: 0.087
local terms energy: -243.290547
where:
bonds (distance) C4'-P energy: -46.377
bonds (distance) P-C4' energy: -51.068
flat angles C4'-P-C4' energy: -49.119
flat angles P-C4'-P energy: -37.782
tors. eta vs tors. theta energy: -58.945
Dist. restrs. and SS energy: 1.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 177
Temperature: 0.964286
Total energy: -757.170615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.170615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.008497 (E_RNA)
where:
Base-Base interactions energy: -535.342
where: short stacking energy: -231.176
Base-Backbone interact. energy: 1.858
local terms energy: -224.524874
where:
bonds (distance) C4'-P energy: -40.317
bonds (distance) P-C4' energy: -46.190
flat angles C4'-P-C4' energy: -52.075
flat angles P-C4'-P energy: -29.675
tors. eta vs tors. theta energy: -56.266
Dist. restrs. and SS energy: 0.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 177
Temperature: 1.028571
Total energy: -736.846311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -736.846311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -739.438294 (E_RNA)
where:
Base-Base interactions energy: -553.079
where: short stacking energy: -228.472
Base-Backbone interact. energy: 2.319
local terms energy: -188.678300
where:
bonds (distance) C4'-P energy: -31.077
bonds (distance) P-C4' energy: -31.283
flat angles C4'-P-C4' energy: -39.861
flat angles P-C4'-P energy: -34.408
tors. eta vs tors. theta energy: -52.049
Dist. restrs. and SS energy: 2.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 177
Temperature: 1.092857
Total energy: -733.287338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -733.287338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -734.114866 (E_RNA)
where:
Base-Base interactions energy: -503.769
where: short stacking energy: -223.679
Base-Backbone interact. energy: -1.252
local terms energy: -229.093946
where:
bonds (distance) C4'-P energy: -40.634
bonds (distance) P-C4' energy: -49.418
flat angles C4'-P-C4' energy: -47.730
flat angles P-C4'-P energy: -33.270
tors. eta vs tors. theta energy: -58.041
Dist. restrs. and SS energy: 0.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 177
Temperature: 1.157143
Total energy: -653.542457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.542457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.186579 (E_RNA)
where:
Base-Base interactions energy: -443.038
where: short stacking energy: -198.582
Base-Backbone interact. energy: -0.163
local terms energy: -210.985079
where:
bonds (distance) C4'-P energy: -46.609
bonds (distance) P-C4' energy: -36.634
flat angles C4'-P-C4' energy: -46.269
flat angles P-C4'-P energy: -29.338
tors. eta vs tors. theta energy: -52.136
Dist. restrs. and SS energy: 0.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 177
Temperature: 1.221429
Total energy: -615.651190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.651190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.077844 (E_RNA)
where:
Base-Base interactions energy: -421.672
where: short stacking energy: -178.857
Base-Backbone interact. energy: -2.074
local terms energy: -193.331192
where:
bonds (distance) C4'-P energy: -43.339
bonds (distance) P-C4' energy: -43.105
flat angles C4'-P-C4' energy: -40.725
flat angles P-C4'-P energy: -25.537
tors. eta vs tors. theta energy: -40.626
Dist. restrs. and SS energy: 1.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 177
Temperature: 1.285714
Total energy: -545.165217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.165217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.903348 (E_RNA)
where:
Base-Base interactions energy: -374.740
where: short stacking energy: -159.595
Base-Backbone interact. energy: -1.595
local terms energy: -174.568354
where:
bonds (distance) C4'-P energy: -40.247
bonds (distance) P-C4' energy: -48.041
flat angles C4'-P-C4' energy: -31.759
flat angles P-C4'-P energy: -23.486
tors. eta vs tors. theta energy: -31.035
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: 8, replica: 6
=====================================
Write number: 177
Temperature: 1.350000
Total energy: -496.729428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.729428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.180879 (E_RNA)
where:
Base-Base interactions energy: -341.597
where: short stacking energy: -151.966
Base-Backbone interact. energy: -0.894
local terms energy: -157.689960
where:
bonds (distance) C4'-P energy: -26.368
bonds (distance) P-C4' energy: -36.674
flat angles C4'-P-C4' energy: -32.121
flat angles P-C4'-P energy: -25.073
tors. eta vs tors. theta energy: -37.453
Dist. restrs. and SS energy: 3.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 178
Temperature: 0.900000
Total energy: -799.013633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.013633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.308141 (E_RNA)
where:
Base-Base interactions energy: -570.583
where: short stacking energy: -238.483
Base-Backbone interact. energy: -1.633
local terms energy: -228.092715
where:
bonds (distance) C4'-P energy: -45.129
bonds (distance) P-C4' energy: -38.201
flat angles C4'-P-C4' energy: -55.840
flat angles P-C4'-P energy: -28.822
tors. eta vs tors. theta energy: -60.101
Dist. restrs. and SS energy: 1.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 178
Temperature: 0.964286
Total energy: -764.895966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.895966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.816650 (E_RNA)
where:
Base-Base interactions energy: -527.289
where: short stacking energy: -240.397
Base-Backbone interact. energy: -1.914
local terms energy: -236.614364
where:
bonds (distance) C4'-P energy: -36.172
bonds (distance) P-C4' energy: -41.603
flat angles C4'-P-C4' energy: -59.135
flat angles P-C4'-P energy: -34.504
tors. eta vs tors. theta energy: -65.201
Dist. restrs. and SS energy: 0.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 178
Temperature: 1.028571
Total energy: -751.650622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.650622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.609368 (E_RNA)
where:
Base-Base interactions energy: -517.385
where: short stacking energy: -226.500
Base-Backbone interact. energy: -0.172
local terms energy: -235.052345
where:
bonds (distance) C4'-P energy: -39.580
bonds (distance) P-C4' energy: -49.183
flat angles C4'-P-C4' energy: -55.266
flat angles P-C4'-P energy: -28.088
tors. eta vs tors. theta energy: -62.935
Dist. restrs. and SS energy: 0.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 178
Temperature: 1.092857
Total energy: -712.773450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.773450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.430833 (E_RNA)
where:
Base-Base interactions energy: -513.745
where: short stacking energy: -211.603
Base-Backbone interact. energy: 3.143
local terms energy: -205.828268
where:
bonds (distance) C4'-P energy: -43.253
bonds (distance) P-C4' energy: -47.679
flat angles C4'-P-C4' energy: -34.659
flat angles P-C4'-P energy: -29.149
tors. eta vs tors. theta energy: -51.088
Dist. restrs. and SS energy: 3.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 178
Temperature: 1.157143
Total energy: -652.094699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.094699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.021230 (E_RNA)
where:
Base-Base interactions energy: -449.729
where: short stacking energy: -189.645
Base-Backbone interact. energy: -0.772
local terms energy: -202.519827
where:
bonds (distance) C4'-P energy: -40.154
bonds (distance) P-C4' energy: -32.620
flat angles C4'-P-C4' energy: -40.829
flat angles P-C4'-P energy: -34.364
tors. eta vs tors. theta energy: -54.552
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: 6, replica: 2
=====================================
Write number: 178
Temperature: 1.221429
Total energy: -622.928138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.928138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.288647 (E_RNA)
where:
Base-Base interactions energy: -428.492
where: short stacking energy: -181.381
Base-Backbone interact. energy: -1.207
local terms energy: -194.590331
where:
bonds (distance) C4'-P energy: -34.014
bonds (distance) P-C4' energy: -42.371
flat angles C4'-P-C4' energy: -47.425
flat angles P-C4'-P energy: -30.339
tors. eta vs tors. theta energy: -40.442
Dist. restrs. and SS energy: 1.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 178
Temperature: 1.285714
Total energy: -539.049549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.049549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.506336 (E_RNA)
where:
Base-Base interactions energy: -363.027
where: short stacking energy: -142.880
Base-Backbone interact. energy: 1.136
local terms energy: -177.615970
where:
bonds (distance) C4'-P energy: -31.957
bonds (distance) P-C4' energy: -37.790
flat angles C4'-P-C4' energy: -39.104
flat angles P-C4'-P energy: -31.536
tors. eta vs tors. theta energy: -37.229
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: 178
Temperature: 1.350000
Total energy: -508.835295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.835295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.219310 (E_RNA)
where:
Base-Base interactions energy: -349.098
where: short stacking energy: -157.089
Base-Backbone interact. energy: -0.668
local terms energy: -164.453300
where:
bonds (distance) C4'-P energy: -38.169
bonds (distance) P-C4' energy: -29.786
flat angles C4'-P-C4' energy: -44.342
flat angles P-C4'-P energy: -20.831
tors. eta vs tors. theta energy: -31.326
Dist. restrs. and SS energy: 5.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 179
Temperature: 0.900000
Total energy: -813.119866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.119866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.431160 (E_RNA)
where:
Base-Base interactions energy: -579.475
where: short stacking energy: -239.160
Base-Backbone interact. energy: -0.683
local terms energy: -234.273229
where:
bonds (distance) C4'-P energy: -49.635
bonds (distance) P-C4' energy: -39.860
flat angles C4'-P-C4' energy: -50.759
flat angles P-C4'-P energy: -32.604
tors. eta vs tors. theta energy: -61.415
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: 2, replica: 4
=====================================
Write number: 179
Temperature: 0.964286
Total energy: -777.465100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.465100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.509958 (E_RNA)
where:
Base-Base interactions energy: -538.883
where: short stacking energy: -228.260
Base-Backbone interact. energy: -0.381
local terms energy: -239.246898
where:
bonds (distance) C4'-P energy: -43.488
bonds (distance) P-C4' energy: -49.844
flat angles C4'-P-C4' energy: -47.602
flat angles P-C4'-P energy: -32.180
tors. eta vs tors. theta energy: -66.132
Dist. restrs. and SS energy: 1.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 179
Temperature: 1.028571
Total energy: -761.725071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.725071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -763.362494 (E_RNA)
where:
Base-Base interactions energy: -526.945
where: short stacking energy: -229.553
Base-Backbone interact. energy: -1.520
local terms energy: -234.897805
where:
bonds (distance) C4'-P energy: -46.547
bonds (distance) P-C4' energy: -55.113
flat angles C4'-P-C4' energy: -50.247
flat angles P-C4'-P energy: -21.950
tors. eta vs tors. theta energy: -61.041
Dist. restrs. and SS energy: 1.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 179
Temperature: 1.092857
Total energy: -702.033293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.033293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.508065 (E_RNA)
where:
Base-Base interactions energy: -503.431
where: short stacking energy: -195.480
Base-Backbone interact. energy: 6.648
local terms energy: -209.724777
where:
bonds (distance) C4'-P energy: -44.864
bonds (distance) P-C4' energy: -38.247
flat angles C4'-P-C4' energy: -46.668
flat angles P-C4'-P energy: -28.979
tors. eta vs tors. theta energy: -50.966
Dist. restrs. and SS energy: 4.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 179
Temperature: 1.157143
Total energy: -644.997387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.997387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.143625 (E_RNA)
where:
Base-Base interactions energy: -436.505
where: short stacking energy: -196.239
Base-Backbone interact. energy: -0.634
local terms energy: -209.004890
where:
bonds (distance) C4'-P energy: -40.069
bonds (distance) P-C4' energy: -46.198
flat angles C4'-P-C4' energy: -44.891
flat angles P-C4'-P energy: -24.053
tors. eta vs tors. theta energy: -53.793
Dist. restrs. and SS energy: 1.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 179
Temperature: 1.221429
Total energy: -595.085937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.085937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.896154 (E_RNA)
where:
Base-Base interactions energy: -419.931
where: short stacking energy: -187.312
Base-Backbone interact. energy: 0.019
local terms energy: -175.984348
where:
bonds (distance) C4'-P energy: -21.071
bonds (distance) P-C4' energy: -49.850
flat angles C4'-P-C4' energy: -43.117
flat angles P-C4'-P energy: -25.647
tors. eta vs tors. theta energy: -36.298
Dist. restrs. and SS energy: 0.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 179
Temperature: 1.285714
Total energy: -566.032368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.032368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.723394 (E_RNA)
where:
Base-Base interactions energy: -386.416
where: short stacking energy: -170.513
Base-Backbone interact. energy: -0.655
local terms energy: -179.769347
where:
bonds (distance) C4'-P energy: -43.391
bonds (distance) P-C4' energy: -40.201
flat angles C4'-P-C4' energy: -27.974
flat angles P-C4'-P energy: -29.380
tors. eta vs tors. theta energy: -38.824
Dist. restrs. and SS energy: 0.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 179
Temperature: 1.350000
Total energy: -547.097421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.097421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.830699 (E_RNA)
where:
Base-Base interactions energy: -372.826
where: short stacking energy: -153.230
Base-Backbone interact. energy: 0.340
local terms energy: -177.344669
where:
bonds (distance) C4'-P energy: -44.039
bonds (distance) P-C4' energy: -42.527
flat angles C4'-P-C4' energy: -32.093
flat angles P-C4'-P energy: -31.798
tors. eta vs tors. theta energy: -26.887
Dist. restrs. and SS energy: 2.733 (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: 4
=====================================
Write number: 180
Temperature: 0.900000
Total energy: -803.272542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.272542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.316138 (E_RNA)
where:
Base-Base interactions energy: -556.242
where: short stacking energy: -245.332
Base-Backbone interact. energy: -3.401
local terms energy: -244.673504
where:
bonds (distance) C4'-P energy: -40.355
bonds (distance) P-C4' energy: -46.880
flat angles C4'-P-C4' energy: -47.186
flat angles P-C4'-P energy: -38.393
tors. eta vs tors. theta energy: -71.860
Dist. restrs. and SS energy: 1.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 180
Temperature: 0.964286
Total energy: -780.188002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.188002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.183981 (E_RNA)
where:
Base-Base interactions energy: -546.755
where: short stacking energy: -206.683
Base-Backbone interact. energy: -2.190
local terms energy: -232.238511
where:
bonds (distance) C4'-P energy: -47.837
bonds (distance) P-C4' energy: -52.107
flat angles C4'-P-C4' energy: -47.968
flat angles P-C4'-P energy: -34.534
tors. eta vs tors. theta energy: -49.792
Dist. restrs. and SS energy: 0.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 180
Temperature: 1.028571
Total energy: -761.471735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.471735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.354363 (E_RNA)
where:
Base-Base interactions energy: -539.522
where: short stacking energy: -230.211
Base-Backbone interact. energy: 1.091
local terms energy: -223.922794
where:
bonds (distance) C4'-P energy: -37.282
bonds (distance) P-C4' energy: -36.067
flat angles C4'-P-C4' energy: -53.096
flat angles P-C4'-P energy: -36.638
tors. eta vs tors. theta energy: -60.840
Dist. restrs. and SS energy: 0.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 180
Temperature: 1.092857
Total energy: -700.175589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.175589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.763029 (E_RNA)
where:
Base-Base interactions energy: -499.615
where: short stacking energy: -201.618
Base-Backbone interact. energy: 0.481
local terms energy: -203.629635
where:
bonds (distance) C4'-P energy: -38.800
bonds (distance) P-C4' energy: -45.833
flat angles C4'-P-C4' energy: -44.528
flat angles P-C4'-P energy: -29.088
tors. eta vs tors. theta energy: -45.381
Dist. restrs. and SS energy: 2.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 180
Temperature: 1.157143
Total energy: -640.064573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.064573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.524429 (E_RNA)
where:
Base-Base interactions energy: -434.600
where: short stacking energy: -194.477
Base-Backbone interact. energy: -0.005
local terms energy: -205.919127
where:
bonds (distance) C4'-P energy: -35.206
bonds (distance) P-C4' energy: -52.358
flat angles C4'-P-C4' energy: -42.401
flat angles P-C4'-P energy: -27.527
tors. eta vs tors. theta energy: -48.426
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: 6, replica: 2
=====================================
Write number: 180
Temperature: 1.221429
Total energy: -607.450746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.450746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.501731 (E_RNA)
where:
Base-Base interactions energy: -410.546
where: short stacking energy: -172.102
Base-Backbone interact. energy: -0.327
local terms energy: -197.628544
where:
bonds (distance) C4'-P energy: -38.485
bonds (distance) P-C4' energy: -46.440
flat angles C4'-P-C4' energy: -44.245
flat angles P-C4'-P energy: -26.150
tors. eta vs tors. theta energy: -42.309
Dist. restrs. and SS energy: 1.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 180
Temperature: 1.285714
Total energy: -556.753754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.753754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.041619 (E_RNA)
where:
Base-Base interactions energy: -385.032
where: short stacking energy: -160.786
Base-Backbone interact. energy: -0.953
local terms energy: -173.056881
where:
bonds (distance) C4'-P energy: -36.625
bonds (distance) P-C4' energy: -39.495
flat angles C4'-P-C4' energy: -44.639
flat angles P-C4'-P energy: -21.262
tors. eta vs tors. theta energy: -31.036
Dist. restrs. and SS energy: 2.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 180
Temperature: 1.350000
Total energy: -521.621746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.621746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.474751 (E_RNA)
where:
Base-Base interactions energy: -359.386
where: short stacking energy: -151.595
Base-Backbone interact. energy: -0.153
local terms energy: -168.842473
where:
bonds (distance) C4'-P energy: -28.121
bonds (distance) P-C4' energy: -44.938
flat angles C4'-P-C4' energy: -47.941
flat angles P-C4'-P energy: -19.919
tors. eta vs tors. theta energy: -27.924
Dist. restrs. and SS energy: 5.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.906 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 181
Temperature: 0.900000
Total energy: -809.306251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.306251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.509353 (E_RNA)
where:
Base-Base interactions energy: -561.350
where: short stacking energy: -248.041
Base-Backbone interact. energy: -0.382
local terms energy: -248.777602
where:
bonds (distance) C4'-P energy: -43.476
bonds (distance) P-C4' energy: -47.163
flat angles C4'-P-C4' energy: -51.062
flat angles P-C4'-P energy: -38.574
tors. eta vs tors. theta energy: -68.501
Dist. restrs. and SS energy: 1.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 181
Temperature: 0.964286
Total energy: -792.707542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.707542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.449731 (E_RNA)
where:
Base-Base interactions energy: -561.750
where: short stacking energy: -220.003
Base-Backbone interact. energy: -0.932
local terms energy: -230.767858
where:
bonds (distance) C4'-P energy: -44.106
bonds (distance) P-C4' energy: -42.915
flat angles C4'-P-C4' energy: -54.005
flat angles P-C4'-P energy: -35.317
tors. eta vs tors. theta energy: -54.425
Dist. restrs. and SS energy: 0.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 181
Temperature: 1.028571
Total energy: -735.963131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -735.963131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -737.175014 (E_RNA)
where:
Base-Base interactions energy: -515.381
where: short stacking energy: -220.619
Base-Backbone interact. energy: -1.208
local terms energy: -220.585985
where:
bonds (distance) C4'-P energy: -45.612
bonds (distance) P-C4' energy: -42.343
flat angles C4'-P-C4' energy: -48.527
flat angles P-C4'-P energy: -30.405
tors. eta vs tors. theta energy: -53.699
Dist. restrs. and SS energy: 1.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 181
Temperature: 1.092857
Total energy: -701.224761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.224761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.205131 (E_RNA)
where:
Base-Base interactions energy: -499.301
where: short stacking energy: -204.431
Base-Backbone interact. energy: -1.299
local terms energy: -205.605633
where:
bonds (distance) C4'-P energy: -39.726
bonds (distance) P-C4' energy: -36.930
flat angles C4'-P-C4' energy: -49.979
flat angles P-C4'-P energy: -30.174
tors. eta vs tors. theta energy: -48.796
Dist. restrs. and SS energy: 4.980 (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: 8
=====================================
Write number: 181
Temperature: 1.157143
Total energy: -634.271837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.271837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.201465 (E_RNA)
where:
Base-Base interactions energy: -444.271
where: short stacking energy: -184.141
Base-Backbone interact. energy: -0.278
local terms energy: -190.652914
where:
bonds (distance) C4'-P energy: -41.093
bonds (distance) P-C4' energy: -42.421
flat angles C4'-P-C4' energy: -37.683
flat angles P-C4'-P energy: -23.192
tors. eta vs tors. theta energy: -46.265
Dist. restrs. and SS energy: 0.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 181
Temperature: 1.221429
Total energy: -606.094437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.094437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.657726 (E_RNA)
where:
Base-Base interactions energy: -425.042
where: short stacking energy: -182.780
Base-Backbone interact. energy: -0.942
local terms energy: -181.843546
where:
bonds (distance) C4'-P energy: -39.345
bonds (distance) P-C4' energy: -45.131
flat angles C4'-P-C4' energy: -44.664
flat angles P-C4'-P energy: -20.312
tors. eta vs tors. theta energy: -32.391
Dist. restrs. and SS energy: 1.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 181
Temperature: 1.285714
Total energy: -541.297474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.297474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.560147 (E_RNA)
where:
Base-Base interactions energy: -376.053
where: short stacking energy: -158.732
Base-Backbone interact. energy: -0.238
local terms energy: -174.268896
where:
bonds (distance) C4'-P energy: -35.607
bonds (distance) P-C4' energy: -30.649
flat angles C4'-P-C4' energy: -42.606
flat angles P-C4'-P energy: -29.767
tors. eta vs tors. theta energy: -35.640
Dist. restrs. and SS energy: 9.263 (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: 6
=====================================
Write number: 181
Temperature: 1.350000
Total energy: -482.515120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.515120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.053804 (E_RNA)
where:
Base-Base interactions energy: -337.128
where: short stacking energy: -135.046
Base-Backbone interact. energy: -1.063
local terms energy: -147.863661
where:
bonds (distance) C4'-P energy: -39.663
bonds (distance) P-C4' energy: -34.880
flat angles C4'-P-C4' energy: -43.251
flat angles P-C4'-P energy: -9.694
tors. eta vs tors. theta energy: -20.375
Dist. restrs. and SS energy: 3.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 182
Temperature: 0.900000
Total energy: -806.154857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.154857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.671618 (E_RNA)
where:
Base-Base interactions energy: -576.291
where: short stacking energy: -235.602
Base-Backbone interact. energy: -0.976
local terms energy: -230.405082
where:
bonds (distance) C4'-P energy: -36.178
bonds (distance) P-C4' energy: -48.664
flat angles C4'-P-C4' energy: -56.257
flat angles P-C4'-P energy: -30.598
tors. eta vs tors. theta energy: -58.709
Dist. restrs. and SS energy: 1.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 182
Temperature: 0.964286
Total energy: -786.422247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.422247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.257405 (E_RNA)
where:
Base-Base interactions energy: -555.682
where: short stacking energy: -238.785
Base-Backbone interact. energy: -2.661
local terms energy: -229.914634
where:
bonds (distance) C4'-P energy: -35.263
bonds (distance) P-C4' energy: -41.449
flat angles C4'-P-C4' energy: -51.346
flat angles P-C4'-P energy: -39.516
tors. eta vs tors. theta energy: -62.341
Dist. restrs. and SS energy: 1.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 182
Temperature: 1.028571
Total energy: -724.398229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -724.398229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.630225 (E_RNA)
where:
Base-Base interactions energy: -514.920
where: short stacking energy: -197.803
Base-Backbone interact. energy: 0.005
local terms energy: -213.715130
where:
bonds (distance) C4'-P energy: -36.257
bonds (distance) P-C4' energy: -49.917
flat angles C4'-P-C4' energy: -47.991
flat angles P-C4'-P energy: -28.508
tors. eta vs tors. theta energy: -51.041
Dist. restrs. and SS energy: 4.232 (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: 182
Temperature: 1.092857
Total energy: -703.176820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.176820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.000870 (E_RNA)
where:
Base-Base interactions energy: -490.966
where: short stacking energy: -203.927
Base-Backbone interact. energy: -1.763
local terms energy: -212.271213
where:
bonds (distance) C4'-P energy: -37.824
bonds (distance) P-C4' energy: -41.852
flat angles C4'-P-C4' energy: -45.125
flat angles P-C4'-P energy: -33.059
tors. eta vs tors. theta energy: -54.412
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: 5, replica: 8
=====================================
Write number: 182
Temperature: 1.157143
Total energy: -620.819258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.819258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.124616 (E_RNA)
where:
Base-Base interactions energy: -423.318
where: short stacking energy: -171.524
Base-Backbone interact. energy: -1.151
local terms energy: -196.655850
where:
bonds (distance) C4'-P energy: -40.320
bonds (distance) P-C4' energy: -35.380
flat angles C4'-P-C4' energy: -53.200
flat angles P-C4'-P energy: -25.115
tors. eta vs tors. theta energy: -42.641
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: 2
=====================================
Write number: 182
Temperature: 1.221429
Total energy: -649.727828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.727828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.424403 (E_RNA)
where:
Base-Base interactions energy: -459.253
where: short stacking energy: -209.759
Base-Backbone interact. energy: -0.864
local terms energy: -190.307976
where:
bonds (distance) C4'-P energy: -40.132
bonds (distance) P-C4' energy: -38.339
flat angles C4'-P-C4' energy: -36.481
flat angles P-C4'-P energy: -26.669
tors. eta vs tors. theta energy: -48.687
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: 7, replica: 7
=====================================
Write number: 182
Temperature: 1.285714
Total energy: -567.084148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.084148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.527554 (E_RNA)
where:
Base-Base interactions energy: -401.878
where: short stacking energy: -164.667
Base-Backbone interact. energy: -2.194
local terms energy: -167.455056
where:
bonds (distance) C4'-P energy: -24.797
bonds (distance) P-C4' energy: -37.752
flat angles C4'-P-C4' energy: -47.851
flat angles P-C4'-P energy: -24.489
tors. eta vs tors. theta energy: -32.565
Dist. restrs. and SS energy: 4.443 (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: 6
=====================================
Write number: 182
Temperature: 1.350000
Total energy: -482.665331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.665331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.321999 (E_RNA)
where:
Base-Base interactions energy: -326.553
where: short stacking energy: -145.937
Base-Backbone interact. energy: -0.395
local terms energy: -159.374662
where:
bonds (distance) C4'-P energy: -20.280
bonds (distance) P-C4' energy: -47.794
flat angles C4'-P-C4' energy: -40.022
flat angles P-C4'-P energy: -27.904
tors. eta vs tors. theta energy: -23.375
Dist. restrs. and SS energy: 3.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 183
Temperature: 0.900000
Total energy: -811.412208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.412208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.906786 (E_RNA)
where:
Base-Base interactions energy: -584.041
where: short stacking energy: -244.332
Base-Backbone interact. energy: -1.612
local terms energy: -227.254328
where:
bonds (distance) C4'-P energy: -41.634
bonds (distance) P-C4' energy: -47.183
flat angles C4'-P-C4' energy: -53.589
flat angles P-C4'-P energy: -32.624
tors. eta vs tors. theta energy: -52.223
Dist. restrs. and SS energy: 1.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 183
Temperature: 0.964286
Total energy: -803.495713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.495713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.973813 (E_RNA)
where:
Base-Base interactions energy: -551.698
where: short stacking energy: -235.580
Base-Backbone interact. energy: -1.679
local terms energy: -251.596696
where:
bonds (distance) C4'-P energy: -49.366
bonds (distance) P-C4' energy: -53.586
flat angles C4'-P-C4' energy: -48.304
flat angles P-C4'-P energy: -33.209
tors. eta vs tors. theta energy: -67.132
Dist. restrs. and SS energy: 1.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 183
Temperature: 1.028571
Total energy: -747.956412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.956412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.913656 (E_RNA)
where:
Base-Base interactions energy: -543.894
where: short stacking energy: -223.495
Base-Backbone interact. energy: -0.884
local terms energy: -209.136411
where:
bonds (distance) C4'-P energy: -39.113
bonds (distance) P-C4' energy: -33.469
flat angles C4'-P-C4' energy: -44.884
flat angles P-C4'-P energy: -36.800
tors. eta vs tors. theta energy: -54.870
Dist. restrs. and SS energy: 5.957 (S_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: 183
Temperature: 1.092857
Total energy: -757.427275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.427275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.318820 (E_RNA)
where:
Base-Base interactions energy: -518.715
where: short stacking energy: -217.343
Base-Backbone interact. energy: -1.810
local terms energy: -237.793854
where:
bonds (distance) C4'-P energy: -46.108
bonds (distance) P-C4' energy: -40.227
flat angles C4'-P-C4' energy: -52.699
flat angles P-C4'-P energy: -36.115
tors. eta vs tors. theta energy: -62.644
Dist. restrs. and SS energy: 0.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 183
Temperature: 1.157143
Total energy: -696.011138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.011138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.563348 (E_RNA)
where:
Base-Base interactions energy: -488.662
where: short stacking energy: -220.771
Base-Backbone interact. energy: -2.343
local terms energy: -207.521153
where:
bonds (distance) C4'-P energy: -42.793
bonds (distance) P-C4' energy: -40.040
flat angles C4'-P-C4' energy: -43.681
flat angles P-C4'-P energy: -27.410
tors. eta vs tors. theta energy: -53.598
Dist. restrs. and SS energy: 1.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 183
Temperature: 1.221429
Total energy: -602.804209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.804209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.071079 (E_RNA)
where:
Base-Base interactions energy: -401.156
where: short stacking energy: -181.092
Base-Backbone interact. energy: -0.437
local terms energy: -202.478141
where:
bonds (distance) C4'-P energy: -46.821
bonds (distance) P-C4' energy: -35.047
flat angles C4'-P-C4' energy: -43.655
flat angles P-C4'-P energy: -32.125
tors. eta vs tors. theta energy: -44.831
Dist. restrs. and SS energy: 1.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 183
Temperature: 1.285714
Total energy: -525.622789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.622789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.474213 (E_RNA)
where:
Base-Base interactions energy: -347.746
where: short stacking energy: -138.139
Base-Backbone interact. energy: -1.321
local terms energy: -177.407682
where:
bonds (distance) C4'-P energy: -37.660
bonds (distance) P-C4' energy: -46.126
flat angles C4'-P-C4' energy: -34.670
flat angles P-C4'-P energy: -26.925
tors. eta vs tors. theta energy: -32.027
Dist. restrs. and SS energy: 0.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 183
Temperature: 1.350000
Total energy: -480.318145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.318145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.583616 (E_RNA)
where:
Base-Base interactions energy: -337.466
where: short stacking energy: -147.665
Base-Backbone interact. energy: -0.117
local terms energy: -145.000888
where:
bonds (distance) C4'-P energy: -36.140
bonds (distance) P-C4' energy: -28.132
flat angles C4'-P-C4' energy: -33.516
flat angles P-C4'-P energy: -27.721
tors. eta vs tors. theta energy: -19.492
Dist. restrs. and SS energy: 2.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 184
Temperature: 0.900000
Total energy: -804.621228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.621228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.294688 (E_RNA)
where:
Base-Base interactions energy: -567.059
where: short stacking energy: -223.006
Base-Backbone interact. energy: 0.024
local terms energy: -239.259515
where:
bonds (distance) C4'-P energy: -49.203
bonds (distance) P-C4' energy: -49.310
flat angles C4'-P-C4' energy: -50.974
flat angles P-C4'-P energy: -38.048
tors. eta vs tors. theta energy: -51.724
Dist. restrs. and SS energy: 1.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 184
Temperature: 0.964286
Total energy: -794.173783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.173783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.857878 (E_RNA)
where:
Base-Base interactions energy: -555.259
where: short stacking energy: -236.161
Base-Backbone interact. energy: -1.437
local terms energy: -239.161379
where:
bonds (distance) C4'-P energy: -41.824
bonds (distance) P-C4' energy: -46.795
flat angles C4'-P-C4' energy: -52.163
flat angles P-C4'-P energy: -39.047
tors. eta vs tors. theta energy: -59.332
Dist. restrs. and SS energy: 1.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 184
Temperature: 1.028571
Total energy: -735.355459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -735.355459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -736.426044 (E_RNA)
where:
Base-Base interactions energy: -527.972
where: short stacking energy: -226.698
Base-Backbone interact. energy: -2.143
local terms energy: -206.311549
where:
bonds (distance) C4'-P energy: -38.652
bonds (distance) P-C4' energy: -33.428
flat angles C4'-P-C4' energy: -46.659
flat angles P-C4'-P energy: -23.054
tors. eta vs tors. theta energy: -64.520
Dist. restrs. and SS energy: 1.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 184
Temperature: 1.092857
Total energy: -735.639560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -735.639560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -741.992504 (E_RNA)
where:
Base-Base interactions energy: -533.195
where: short stacking energy: -222.325
Base-Backbone interact. energy: -0.866
local terms energy: -207.931796
where:
bonds (distance) C4'-P energy: -38.385
bonds (distance) P-C4' energy: -42.890
flat angles C4'-P-C4' energy: -53.638
flat angles P-C4'-P energy: -28.754
tors. eta vs tors. theta energy: -44.265
Dist. restrs. and SS energy: 6.353 (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: 8
=====================================
Write number: 184
Temperature: 1.157143
Total energy: -677.188099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.188099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.402109 (E_RNA)
where:
Base-Base interactions energy: -468.071
where: short stacking energy: -215.509
Base-Backbone interact. energy: -0.514
local terms energy: -209.770742
where:
bonds (distance) C4'-P energy: -45.251
bonds (distance) P-C4' energy: -26.477
flat angles C4'-P-C4' energy: -51.948
flat angles P-C4'-P energy: -24.972
tors. eta vs tors. theta energy: -61.123
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.954 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 184
Temperature: 1.221429
Total energy: -636.895824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.895824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.803197 (E_RNA)
where:
Base-Base interactions energy: -442.855
where: short stacking energy: -183.968
Base-Backbone interact. energy: 0.210
local terms energy: -195.157944
where:
bonds (distance) C4'-P energy: -37.539
bonds (distance) P-C4' energy: -38.207
flat angles C4'-P-C4' energy: -47.227
flat angles P-C4'-P energy: -27.774
tors. eta vs tors. theta energy: -44.411
Dist. restrs. and SS energy: 0.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 184
Temperature: 1.285714
Total energy: -531.717652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.717652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.212612 (E_RNA)
where:
Base-Base interactions energy: -368.955
where: short stacking energy: -150.032
Base-Backbone interact. energy: -0.268
local terms energy: -164.989706
where:
bonds (distance) C4'-P energy: -40.028
bonds (distance) P-C4' energy: -46.363
flat angles C4'-P-C4' energy: -34.788
flat angles P-C4'-P energy: -18.147
tors. eta vs tors. theta energy: -25.664
Dist. restrs. and SS energy: 2.495 (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: 184
Temperature: 1.350000
Total energy: -506.448477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.448477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.530538 (E_RNA)
where:
Base-Base interactions energy: -344.139
where: short stacking energy: -160.113
Base-Backbone interact. energy: 0.890
local terms energy: -167.281199
where:
bonds (distance) C4'-P energy: -39.430
bonds (distance) P-C4' energy: -35.943
flat angles C4'-P-C4' energy: -34.295
flat angles P-C4'-P energy: -27.797
tors. eta vs tors. theta energy: -29.817
Dist. restrs. and SS energy: 4.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 185
Temperature: 0.900000
Total energy: -812.857070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.857070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.912150 (E_RNA)
where:
Base-Base interactions energy: -580.151
where: short stacking energy: -230.923
Base-Backbone interact. energy: -0.820
local terms energy: -233.941225
where:
bonds (distance) C4'-P energy: -49.277
bonds (distance) P-C4' energy: -45.874
flat angles C4'-P-C4' energy: -52.698
flat angles P-C4'-P energy: -31.396
tors. eta vs tors. theta energy: -54.696
Dist. restrs. and SS energy: 2.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 185
Temperature: 0.964286
Total energy: -769.757971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.757971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.651718 (E_RNA)
where:
Base-Base interactions energy: -542.133
where: short stacking energy: -226.956
Base-Backbone interact. energy: -0.093
local terms energy: -228.425374
where:
bonds (distance) C4'-P energy: -41.272
bonds (distance) P-C4' energy: -44.294
flat angles C4'-P-C4' energy: -49.933
flat angles P-C4'-P energy: -28.721
tors. eta vs tors. theta energy: -64.206
Dist. restrs. and SS energy: 0.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 185
Temperature: 1.028571
Total energy: -744.910667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -744.910667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.634613 (E_RNA)
where:
Base-Base interactions energy: -524.227
where: short stacking energy: -229.890
Base-Backbone interact. energy: 0.817
local terms energy: -222.224486
where:
bonds (distance) C4'-P energy: -29.636
bonds (distance) P-C4' energy: -48.679
flat angles C4'-P-C4' energy: -47.644
flat angles P-C4'-P energy: -40.209
tors. eta vs tors. theta energy: -56.056
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: 3
=====================================
Write number: 185
Temperature: 1.092857
Total energy: -720.003336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.003336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -726.717689 (E_RNA)
where:
Base-Base interactions energy: -511.031
where: short stacking energy: -197.869
Base-Backbone interact. energy: 0.928
local terms energy: -216.614254
where:
bonds (distance) C4'-P energy: -43.664
bonds (distance) P-C4' energy: -43.697
flat angles C4'-P-C4' energy: -41.594
flat angles P-C4'-P energy: -34.964
tors. eta vs tors. theta energy: -52.695
Dist. restrs. and SS energy: 6.714 (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: 8
=====================================
Write number: 185
Temperature: 1.157143
Total energy: -641.019099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.019099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.786795 (E_RNA)
where:
Base-Base interactions energy: -437.211
where: short stacking energy: -187.708
Base-Backbone interact. energy: 1.097
local terms energy: -205.673078
where:
bonds (distance) C4'-P energy: -45.366
bonds (distance) P-C4' energy: -32.602
flat angles C4'-P-C4' energy: -47.219
flat angles P-C4'-P energy: -31.823
tors. eta vs tors. theta energy: -48.664
Dist. restrs. and SS energy: 0.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 185
Temperature: 1.221429
Total energy: -646.880323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.880323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.700523 (E_RNA)
where:
Base-Base interactions energy: -450.176
where: short stacking energy: -181.646
Base-Backbone interact. energy: -1.338
local terms energy: -196.186636
where:
bonds (distance) C4'-P energy: -37.387
bonds (distance) P-C4' energy: -36.034
flat angles C4'-P-C4' energy: -50.955
flat angles P-C4'-P energy: -27.703
tors. eta vs tors. theta energy: -44.107
Dist. restrs. and SS energy: 0.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 185
Temperature: 1.285714
Total energy: -538.106066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.106066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.570247 (E_RNA)
where:
Base-Base interactions energy: -365.316
where: short stacking energy: -154.075
Base-Backbone interact. energy: -1.125
local terms energy: -173.129080
where:
bonds (distance) C4'-P energy: -44.653
bonds (distance) P-C4' energy: -36.180
flat angles C4'-P-C4' energy: -33.812
flat angles P-C4'-P energy: -28.867
tors. eta vs tors. theta energy: -29.617
Dist. restrs. and SS energy: 1.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 185
Temperature: 1.350000
Total energy: -495.548109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.548109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.257977 (E_RNA)
where:
Base-Base interactions energy: -335.241
where: short stacking energy: -155.178
Base-Backbone interact. energy: 1.969
local terms energy: -166.985467
where:
bonds (distance) C4'-P energy: -36.996
bonds (distance) P-C4' energy: -36.802
flat angles C4'-P-C4' energy: -38.297
flat angles P-C4'-P energy: -23.076
tors. eta vs tors. theta energy: -31.815
Dist. restrs. and SS energy: 4.710 (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: 5
=====================================
Write number: 186
Temperature: 0.900000
Total energy: -794.705955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.705955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.890848 (E_RNA)
where:
Base-Base interactions energy: -572.707
where: short stacking energy: -238.148
Base-Backbone interact. energy: -0.589
local terms energy: -222.594920
where:
bonds (distance) C4'-P energy: -43.015
bonds (distance) P-C4' energy: -43.583
flat angles C4'-P-C4' energy: -46.848
flat angles P-C4'-P energy: -34.941
tors. eta vs tors. theta energy: -54.209
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: 2, replica: 4
=====================================
Write number: 186
Temperature: 0.964286
Total energy: -785.022440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.022440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.556470 (E_RNA)
where:
Base-Base interactions energy: -541.414
where: short stacking energy: -224.420
Base-Backbone interact. energy: -0.479
local terms energy: -244.663627
where:
bonds (distance) C4'-P energy: -44.478
bonds (distance) P-C4' energy: -43.399
flat angles C4'-P-C4' energy: -51.681
flat angles P-C4'-P energy: -40.540
tors. eta vs tors. theta energy: -64.566
Dist. restrs. and SS energy: 1.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 186
Temperature: 1.028571
Total energy: -726.260039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.260039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.328993 (E_RNA)
where:
Base-Base interactions energy: -515.109
where: short stacking energy: -214.246
Base-Backbone interact. energy: -2.089
local terms energy: -210.130970
where:
bonds (distance) C4'-P energy: -32.825
bonds (distance) P-C4' energy: -51.458
flat angles C4'-P-C4' energy: -46.926
flat angles P-C4'-P energy: -28.360
tors. eta vs tors. theta energy: -50.562
Dist. restrs. and SS energy: 1.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 186
Temperature: 1.092857
Total energy: -739.376047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -739.376047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -747.536268 (E_RNA)
where:
Base-Base interactions energy: -537.763
where: short stacking energy: -222.195
Base-Backbone interact. energy: 1.918
local terms energy: -211.691449
where:
bonds (distance) C4'-P energy: -34.148
bonds (distance) P-C4' energy: -39.798
flat angles C4'-P-C4' energy: -49.203
flat angles P-C4'-P energy: -35.758
tors. eta vs tors. theta energy: -52.784
Dist. restrs. and SS energy: 8.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 186
Temperature: 1.157143
Total energy: -649.586269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.586269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.620319 (E_RNA)
where:
Base-Base interactions energy: -457.223
where: short stacking energy: -188.613
Base-Backbone interact. energy: -1.101
local terms energy: -192.295588
where:
bonds (distance) C4'-P energy: -43.860
bonds (distance) P-C4' energy: -35.376
flat angles C4'-P-C4' energy: -46.217
flat angles P-C4'-P energy: -24.680
tors. eta vs tors. theta energy: -42.163
Dist. restrs. and SS energy: 1.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 186
Temperature: 1.221429
Total energy: -635.709296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.709296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.846762 (E_RNA)
where:
Base-Base interactions energy: -437.138
where: short stacking energy: -174.920
Base-Backbone interact. energy: -1.072
local terms energy: -198.636964
where:
bonds (distance) C4'-P energy: -41.552
bonds (distance) P-C4' energy: -42.017
flat angles C4'-P-C4' energy: -41.667
flat angles P-C4'-P energy: -31.721
tors. eta vs tors. theta energy: -41.680
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: 7
=====================================
Write number: 186
Temperature: 1.285714
Total energy: -599.296887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.296887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.960362 (E_RNA)
where:
Base-Base interactions energy: -423.463
where: short stacking energy: -175.623
Base-Backbone interact. energy: -0.365
local terms energy: -177.132077
where:
bonds (distance) C4'-P energy: -44.932
bonds (distance) P-C4' energy: -40.714
flat angles C4'-P-C4' energy: -42.221
flat angles P-C4'-P energy: -9.812
tors. eta vs tors. theta energy: -39.453
Dist. restrs. and SS energy: 1.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 186
Temperature: 1.350000
Total energy: -490.149112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.149112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.410636 (E_RNA)
where:
Base-Base interactions energy: -331.043
where: short stacking energy: -138.941
Base-Backbone interact. energy: -2.243
local terms energy: -160.124335
where:
bonds (distance) C4'-P energy: -37.548
bonds (distance) P-C4' energy: -39.200
flat angles C4'-P-C4' energy: -40.696
flat angles P-C4'-P energy: -18.602
tors. eta vs tors. theta energy: -24.078
Dist. restrs. and SS energy: 3.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 187
Temperature: 0.900000
Total energy: -798.038278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.038278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.381027 (E_RNA)
where:
Base-Base interactions energy: -559.870
where: short stacking energy: -228.745
Base-Backbone interact. energy: -1.495
local terms energy: -238.015358
where:
bonds (distance) C4'-P energy: -42.148
bonds (distance) P-C4' energy: -49.270
flat angles C4'-P-C4' energy: -54.008
flat angles P-C4'-P energy: -36.143
tors. eta vs tors. theta energy: -56.447
Dist. restrs. and SS energy: 1.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 187
Temperature: 0.964286
Total energy: -781.069057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.069057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.460894 (E_RNA)
where:
Base-Base interactions energy: -536.147
where: short stacking energy: -228.256
Base-Backbone interact. energy: -1.171
local terms energy: -245.142254
where:
bonds (distance) C4'-P energy: -40.273
bonds (distance) P-C4' energy: -49.675
flat angles C4'-P-C4' energy: -50.584
flat angles P-C4'-P energy: -35.121
tors. eta vs tors. theta energy: -69.489
Dist. restrs. and SS energy: 1.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 187
Temperature: 1.028571
Total energy: -744.923995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -744.923995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.913573 (E_RNA)
where:
Base-Base interactions energy: -524.352
where: short stacking energy: -227.708
Base-Backbone interact. energy: 0.153
local terms energy: -221.714096
where:
bonds (distance) C4'-P energy: -48.400
bonds (distance) P-C4' energy: -42.478
flat angles C4'-P-C4' energy: -45.799
flat angles P-C4'-P energy: -24.215
tors. eta vs tors. theta energy: -60.822
Dist. restrs. and SS energy: 0.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 187
Temperature: 1.092857
Total energy: -684.157812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.157812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.668462 (E_RNA)
where:
Base-Base interactions energy: -460.472
where: short stacking energy: -201.902
Base-Backbone interact. energy: -1.518
local terms energy: -222.678132
where:
bonds (distance) C4'-P energy: -45.274
bonds (distance) P-C4' energy: -47.016
flat angles C4'-P-C4' energy: -48.069
flat angles P-C4'-P energy: -31.893
tors. eta vs tors. theta energy: -50.427
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 187
Temperature: 1.157143
Total energy: -707.826680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.826680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.399748 (E_RNA)
where:
Base-Base interactions energy: -519.102
where: short stacking energy: -213.198
Base-Backbone interact. energy: -0.846
local terms energy: -195.451813
where:
bonds (distance) C4'-P energy: -41.743
bonds (distance) P-C4' energy: -34.478
flat angles C4'-P-C4' energy: -44.541
flat angles P-C4'-P energy: -21.636
tors. eta vs tors. theta energy: -53.054
Dist. restrs. and SS energy: 7.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 187
Temperature: 1.221429
Total energy: -636.750156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.750156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.475417 (E_RNA)
where:
Base-Base interactions energy: -435.957
where: short stacking energy: -210.021
Base-Backbone interact. energy: 0.943
local terms energy: -203.461747
where:
bonds (distance) C4'-P energy: -30.575
bonds (distance) P-C4' energy: -39.148
flat angles C4'-P-C4' energy: -45.761
flat angles P-C4'-P energy: -28.900
tors. eta vs tors. theta energy: -59.078
Dist. restrs. and SS energy: 1.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 187
Temperature: 1.285714
Total energy: -569.509078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.509078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.652042 (E_RNA)
where:
Base-Base interactions energy: -395.773
where: short stacking energy: -157.513
Base-Backbone interact. energy: -0.853
local terms energy: -174.026473
where:
bonds (distance) C4'-P energy: -33.530
bonds (distance) P-C4' energy: -40.744
flat angles C4'-P-C4' energy: -36.116
flat angles P-C4'-P energy: -27.131
tors. eta vs tors. theta energy: -36.506
Dist. restrs. and SS energy: 1.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 187
Temperature: 1.350000
Total energy: -490.538116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.538116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.359727 (E_RNA)
where:
Base-Base interactions energy: -335.565
where: short stacking energy: -140.056
Base-Backbone interact. energy: -1.863
local terms energy: -153.931263
where:
bonds (distance) C4'-P energy: -23.284
bonds (distance) P-C4' energy: -38.426
flat angles C4'-P-C4' energy: -42.685
flat angles P-C4'-P energy: -23.449
tors. eta vs tors. theta energy: -26.087
Dist. restrs. and SS energy: 0.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 188
Temperature: 0.900000
Total energy: -820.177884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.177884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.566669 (E_RNA)
where:
Base-Base interactions energy: -583.602
where: short stacking energy: -254.982
Base-Backbone interact. energy: -1.761
local terms energy: -236.203415
where:
bonds (distance) C4'-P energy: -41.627
bonds (distance) P-C4' energy: -45.523
flat angles C4'-P-C4' energy: -48.284
flat angles P-C4'-P energy: -30.583
tors. eta vs tors. theta energy: -70.186
Dist. restrs. and SS energy: 1.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 188
Temperature: 0.964286
Total energy: -804.895692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.895692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.980471 (E_RNA)
where:
Base-Base interactions energy: -565.326
where: short stacking energy: -243.997
Base-Backbone interact. energy: -0.736
local terms energy: -239.919304
where:
bonds (distance) C4'-P energy: -46.537
bonds (distance) P-C4' energy: -50.884
flat angles C4'-P-C4' energy: -48.280
flat angles P-C4'-P energy: -30.782
tors. eta vs tors. theta energy: -63.436
Dist. restrs. and SS energy: 1.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 188
Temperature: 1.028571
Total energy: -711.927791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.927791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.101487 (E_RNA)
where:
Base-Base interactions energy: -500.683
where: short stacking energy: -232.472
Base-Backbone interact. energy: 0.935
local terms energy: -213.353690
where:
bonds (distance) C4'-P energy: -40.584
bonds (distance) P-C4' energy: -37.045
flat angles C4'-P-C4' energy: -47.177
flat angles P-C4'-P energy: -33.576
tors. eta vs tors. theta energy: -54.972
Dist. restrs. and SS energy: 1.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 188
Temperature: 1.092857
Total energy: -727.826395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.826395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.249861 (E_RNA)
where:
Base-Base interactions energy: -505.074
where: short stacking energy: -216.481
Base-Backbone interact. energy: -2.926
local terms energy: -220.250459
where:
bonds (distance) C4'-P energy: -35.764
bonds (distance) P-C4' energy: -42.872
flat angles C4'-P-C4' energy: -48.612
flat angles P-C4'-P energy: -33.138
tors. eta vs tors. theta energy: -59.865
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 188
Temperature: 1.157143
Total energy: -703.610372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.610372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.449480 (E_RNA)
where:
Base-Base interactions energy: -510.690
where: short stacking energy: -199.832
Base-Backbone interact. energy: -2.189
local terms energy: -197.570449
where:
bonds (distance) C4'-P energy: -30.517
bonds (distance) P-C4' energy: -42.016
flat angles C4'-P-C4' energy: -46.434
flat angles P-C4'-P energy: -31.316
tors. eta vs tors. theta energy: -47.287
Dist. restrs. and SS energy: 6.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 188
Temperature: 1.221429
Total energy: -611.433805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.433805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.214947 (E_RNA)
where:
Base-Base interactions energy: -411.541
where: short stacking energy: -187.309
Base-Backbone interact. energy: 1.035
local terms energy: -202.854964
where:
bonds (distance) C4'-P energy: -35.101
bonds (distance) P-C4' energy: -46.769
flat angles C4'-P-C4' energy: -44.758
flat angles P-C4'-P energy: -28.183
tors. eta vs tors. theta energy: -48.044
Dist. restrs. and SS energy: 1.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 188
Temperature: 1.285714
Total energy: -575.623844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.623844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.620848 (E_RNA)
where:
Base-Base interactions energy: -392.403
where: short stacking energy: -163.690
Base-Backbone interact. energy: -0.883
local terms energy: -183.334645
where:
bonds (distance) C4'-P energy: -43.336
bonds (distance) P-C4' energy: -48.235
flat angles C4'-P-C4' energy: -36.270
flat angles P-C4'-P energy: -23.821
tors. eta vs tors. theta energy: -31.672
Dist. restrs. and SS energy: 0.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 188
Temperature: 1.350000
Total energy: -474.095045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.095045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.854999 (E_RNA)
where:
Base-Base interactions energy: -325.364
where: short stacking energy: -148.738
Base-Backbone interact. energy: -0.902
local terms energy: -155.589023
where:
bonds (distance) C4'-P energy: -35.472
bonds (distance) P-C4' energy: -27.602
flat angles C4'-P-C4' energy: -41.660
flat angles P-C4'-P energy: -27.576
tors. eta vs tors. theta energy: -23.280
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: 4
=====================================
Write number: 189
Temperature: 0.900000
Total energy: -831.973787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.973787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.013238 (E_RNA)
where:
Base-Base interactions energy: -585.679
where: short stacking energy: -255.669
Base-Backbone interact. energy: -1.270
local terms energy: -246.064464
where:
bonds (distance) C4'-P energy: -37.704
bonds (distance) P-C4' energy: -44.277
flat angles C4'-P-C4' energy: -56.769
flat angles P-C4'-P energy: -37.252
tors. eta vs tors. theta energy: -70.062
Dist. restrs. and SS energy: 1.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 189
Temperature: 0.964286
Total energy: -794.683427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.683427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.936021 (E_RNA)
where:
Base-Base interactions energy: -566.045
where: short stacking energy: -240.616
Base-Backbone interact. energy: -0.626
local terms energy: -230.264323
where:
bonds (distance) C4'-P energy: -39.952
bonds (distance) P-C4' energy: -34.703
flat angles C4'-P-C4' energy: -54.394
flat angles P-C4'-P energy: -39.012
tors. eta vs tors. theta energy: -62.202
Dist. restrs. and SS energy: 2.253 (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: 2
=====================================
Write number: 189
Temperature: 1.028571
Total energy: -704.596245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.596245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.997481 (E_RNA)
where:
Base-Base interactions energy: -490.497
where: short stacking energy: -227.210
Base-Backbone interact. energy: -0.436
local terms energy: -215.064649
where:
bonds (distance) C4'-P energy: -31.144
bonds (distance) P-C4' energy: -50.411
flat angles C4'-P-C4' energy: -43.392
flat angles P-C4'-P energy: -27.457
tors. eta vs tors. theta energy: -62.661
Dist. restrs. and SS energy: 1.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 189
Temperature: 1.092857
Total energy: -724.558682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -724.558682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -725.393336 (E_RNA)
where:
Base-Base interactions energy: -499.710
where: short stacking energy: -212.832
Base-Backbone interact. energy: -1.418
local terms energy: -224.264538
where:
bonds (distance) C4'-P energy: -34.893
bonds (distance) P-C4' energy: -50.973
flat angles C4'-P-C4' energy: -47.553
flat angles P-C4'-P energy: -35.087
tors. eta vs tors. theta energy: -55.758
Dist. restrs. and SS energy: 0.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 189
Temperature: 1.157143
Total energy: -697.250615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.250615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.476467 (E_RNA)
where:
Base-Base interactions energy: -491.162
where: short stacking energy: -201.349
Base-Backbone interact. energy: -1.314
local terms energy: -209.999981
where:
bonds (distance) C4'-P energy: -43.970
bonds (distance) P-C4' energy: -50.551
flat angles C4'-P-C4' energy: -44.646
flat angles P-C4'-P energy: -30.738
tors. eta vs tors. theta energy: -40.094
Dist. restrs. and SS energy: 5.226 (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: 8
=====================================
Write number: 189
Temperature: 1.221429
Total energy: -611.176406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.176406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.226924 (E_RNA)
where:
Base-Base interactions energy: -413.328
where: short stacking energy: -188.331
Base-Backbone interact. energy: -0.482
local terms energy: -198.417295
where:
bonds (distance) C4'-P energy: -40.816
bonds (distance) P-C4' energy: -42.154
flat angles C4'-P-C4' energy: -50.123
flat angles P-C4'-P energy: -23.382
tors. eta vs tors. theta energy: -41.943
Dist. restrs. and SS energy: 1.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 189
Temperature: 1.285714
Total energy: -573.705791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.705791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.028222 (E_RNA)
where:
Base-Base interactions energy: -396.740
where: short stacking energy: -167.407
Base-Backbone interact. energy: 7.007
local terms energy: -185.295141
where:
bonds (distance) C4'-P energy: -42.808
bonds (distance) P-C4' energy: -41.872
flat angles C4'-P-C4' energy: -44.556
flat angles P-C4'-P energy: -18.855
tors. eta vs tors. theta energy: -37.204
Dist. restrs. and SS energy: 1.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 189
Temperature: 1.350000
Total energy: -444.472240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.472240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.959328 (E_RNA)
where:
Base-Base interactions energy: -312.687
where: short stacking energy: -139.058
Base-Backbone interact. energy: -0.510
local terms energy: -136.761818
where:
bonds (distance) C4'-P energy: -36.182
bonds (distance) P-C4' energy: -42.329
flat angles C4'-P-C4' energy: -27.672
flat angles P-C4'-P energy: -15.645
tors. eta vs tors. theta energy: -14.934
Dist. restrs. and SS energy: 5.487 (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: 4
=====================================
Write number: 190
Temperature: 0.900000
Total energy: -806.309739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.309739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.025986 (E_RNA)
where:
Base-Base interactions energy: -560.094
where: short stacking energy: -257.020
Base-Backbone interact. energy: -1.062
local terms energy: -246.870274
where:
bonds (distance) C4'-P energy: -44.748
bonds (distance) P-C4' energy: -43.833
flat angles C4'-P-C4' energy: -54.929
flat angles P-C4'-P energy: -36.385
tors. eta vs tors. theta energy: -66.975
Dist. restrs. and SS energy: 1.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 190
Temperature: 0.964286
Total energy: -784.687573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.687573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.566919 (E_RNA)
where:
Base-Base interactions energy: -565.631
where: short stacking energy: -216.870
Base-Backbone interact. energy: -0.519
local terms energy: -219.416815
where:
bonds (distance) C4'-P energy: -43.507
bonds (distance) P-C4' energy: -47.441
flat angles C4'-P-C4' energy: -54.149
flat angles P-C4'-P energy: -22.573
tors. eta vs tors. theta energy: -51.747
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: 3, replica: 1
=====================================
Write number: 190
Temperature: 1.028571
Total energy: -723.565605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.565605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.244422 (E_RNA)
where:
Base-Base interactions energy: -510.576
where: short stacking energy: -227.267
Base-Backbone interact. energy: -0.803
local terms energy: -212.865076
where:
bonds (distance) C4'-P energy: -37.758
bonds (distance) P-C4' energy: -42.227
flat angles C4'-P-C4' energy: -47.989
flat angles P-C4'-P energy: -27.349
tors. eta vs tors. theta energy: -57.542
Dist. restrs. and SS energy: 0.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 190
Temperature: 1.092857
Total energy: -704.017587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.017587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.102537 (E_RNA)
where:
Base-Base interactions energy: -481.907
where: short stacking energy: -210.058
Base-Backbone interact. energy: -0.288
local terms energy: -222.906719
where:
bonds (distance) C4'-P energy: -41.039
bonds (distance) P-C4' energy: -46.236
flat angles C4'-P-C4' energy: -52.550
flat angles P-C4'-P energy: -27.524
tors. eta vs tors. theta energy: -55.558
Dist. restrs. and SS energy: 1.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 190
Temperature: 1.157143
Total energy: -704.810861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.810861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.639126 (E_RNA)
where:
Base-Base interactions energy: -504.333
where: short stacking energy: -216.038
Base-Backbone interact. energy: -1.835
local terms energy: -203.471635
where:
bonds (distance) C4'-P energy: -41.842
bonds (distance) P-C4' energy: -43.155
flat angles C4'-P-C4' energy: -38.135
flat angles P-C4'-P energy: -30.445
tors. eta vs tors. theta energy: -49.895
Dist. restrs. and SS energy: 4.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 190
Temperature: 1.221429
Total energy: -596.695450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.695450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.823895 (E_RNA)
where:
Base-Base interactions energy: -396.933
where: short stacking energy: -164.932
Base-Backbone interact. energy: -0.416
local terms energy: -201.475277
where:
bonds (distance) C4'-P energy: -35.918
bonds (distance) P-C4' energy: -50.282
flat angles C4'-P-C4' energy: -44.517
flat angles P-C4'-P energy: -31.686
tors. eta vs tors. theta energy: -39.072
Dist. restrs. and SS energy: 2.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 190
Temperature: 1.285714
Total energy: -567.668136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.668136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.607871 (E_RNA)
where:
Base-Base interactions energy: -375.676
where: short stacking energy: -168.712
Base-Backbone interact. energy: 0.034
local terms energy: -194.966235
where:
bonds (distance) C4'-P energy: -47.711
bonds (distance) P-C4' energy: -45.502
flat angles C4'-P-C4' energy: -40.726
flat angles P-C4'-P energy: -23.425
tors. eta vs tors. theta energy: -37.602
Dist. restrs. and SS energy: 2.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 190
Temperature: 1.350000
Total energy: -470.631599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.631599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.792367 (E_RNA)
where:
Base-Base interactions energy: -315.613
where: short stacking energy: -130.200
Base-Backbone interact. energy: -1.282
local terms energy: -156.897329
where:
bonds (distance) C4'-P energy: -35.798
bonds (distance) P-C4' energy: -48.729
flat angles C4'-P-C4' energy: -28.478
flat angles P-C4'-P energy: -15.305
tors. eta vs tors. theta energy: -28.588
Dist. restrs. and SS energy: 3.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 191
Temperature: 0.900000
Total energy: -809.916470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.916470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.319733 (E_RNA)
where:
Base-Base interactions energy: -563.671
where: short stacking energy: -257.208
Base-Backbone interact. energy: -1.944
local terms energy: -245.705006
where:
bonds (distance) C4'-P energy: -41.922
bonds (distance) P-C4' energy: -56.429
flat angles C4'-P-C4' energy: -47.741
flat angles P-C4'-P energy: -29.483
tors. eta vs tors. theta energy: -70.131
Dist. restrs. and SS energy: 1.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 191
Temperature: 0.964286
Total energy: -799.117961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.117961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.673656 (E_RNA)
where:
Base-Base interactions energy: -558.659
where: short stacking energy: -236.283
Base-Backbone interact. energy: -1.365
local terms energy: -241.649661
where:
bonds (distance) C4'-P energy: -53.238
bonds (distance) P-C4' energy: -48.478
flat angles C4'-P-C4' energy: -51.193
flat angles P-C4'-P energy: -27.151
tors. eta vs tors. theta energy: -61.589
Dist. restrs. and SS energy: 2.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 191
Temperature: 1.028571
Total energy: -721.642941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.642941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.579814 (E_RNA)
where:
Base-Base interactions energy: -498.951
where: short stacking energy: -205.808
Base-Backbone interact. energy: -0.549
local terms energy: -223.080683
where:
bonds (distance) C4'-P energy: -42.602
bonds (distance) P-C4' energy: -47.506
flat angles C4'-P-C4' energy: -49.166
flat angles P-C4'-P energy: -30.048
tors. eta vs tors. theta energy: -53.759
Dist. restrs. and SS energy: 0.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 191
Temperature: 1.092857
Total energy: -722.962079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.962079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.281792 (E_RNA)
where:
Base-Base interactions energy: -518.871
where: short stacking energy: -220.520
Base-Backbone interact. energy: -1.629
local terms energy: -206.781838
where:
bonds (distance) C4'-P energy: -29.720
bonds (distance) P-C4' energy: -42.707
flat angles C4'-P-C4' energy: -48.241
flat angles P-C4'-P energy: -31.961
tors. eta vs tors. theta energy: -54.153
Dist. restrs. and SS energy: 4.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 191
Temperature: 1.157143
Total energy: -687.151270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.151270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.556996 (E_RNA)
where:
Base-Base interactions energy: -480.058
where: short stacking energy: -201.401
Base-Backbone interact. energy: -0.082
local terms energy: -208.416505
where:
bonds (distance) C4'-P energy: -40.782
bonds (distance) P-C4' energy: -35.083
flat angles C4'-P-C4' energy: -48.783
flat angles P-C4'-P energy: -33.782
tors. eta vs tors. theta energy: -49.987
Dist. restrs. and SS energy: 1.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 191
Temperature: 1.221429
Total energy: -606.678627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.678627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.587435 (E_RNA)
where:
Base-Base interactions energy: -417.119
where: short stacking energy: -172.314
Base-Backbone interact. energy: -0.411
local terms energy: -190.057486
where:
bonds (distance) C4'-P energy: -47.711
bonds (distance) P-C4' energy: -46.326
flat angles C4'-P-C4' energy: -36.876
flat angles P-C4'-P energy: -18.764
tors. eta vs tors. theta energy: -40.380
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: 7, replica: 7
=====================================
Write number: 191
Temperature: 1.285714
Total energy: -549.614513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.614513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.769742 (E_RNA)
where:
Base-Base interactions energy: -371.571
where: short stacking energy: -139.965
Base-Backbone interact. energy: -1.645
local terms energy: -177.553151
where:
bonds (distance) C4'-P energy: -33.112
bonds (distance) P-C4' energy: -44.977
flat angles C4'-P-C4' energy: -37.684
flat angles P-C4'-P energy: -27.928
tors. eta vs tors. theta energy: -33.853
Dist. restrs. and SS energy: 1.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 191
Temperature: 1.350000
Total energy: -467.850086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.850086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.783740 (E_RNA)
where:
Base-Base interactions energy: -320.079
where: short stacking energy: -133.243
Base-Backbone interact. energy: -0.570
local terms energy: -156.135221
where:
bonds (distance) C4'-P energy: -30.135
bonds (distance) P-C4' energy: -40.496
flat angles C4'-P-C4' energy: -32.745
flat angles P-C4'-P energy: -24.520
tors. eta vs tors. theta energy: -28.239
Dist. restrs. and SS energy: 8.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 192
Temperature: 0.900000
Total energy: -825.948658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.948658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.823322 (E_RNA)
where:
Base-Base interactions energy: -583.168
where: short stacking energy: -238.606
Base-Backbone interact. energy: -0.634
local terms energy: -243.021726
where:
bonds (distance) C4'-P energy: -43.539
bonds (distance) P-C4' energy: -47.452
flat angles C4'-P-C4' energy: -54.546
flat angles P-C4'-P energy: -36.271
tors. eta vs tors. theta energy: -61.214
Dist. restrs. and SS energy: 0.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 192
Temperature: 0.964286
Total energy: -786.275594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.275594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.586820 (E_RNA)
where:
Base-Base interactions energy: -564.384
where: short stacking energy: -254.049
Base-Backbone interact. energy: -0.156
local terms energy: -223.047220
where:
bonds (distance) C4'-P energy: -44.881
bonds (distance) P-C4' energy: -41.793
flat angles C4'-P-C4' energy: -36.685
flat angles P-C4'-P energy: -32.862
tors. eta vs tors. theta energy: -66.826
Dist. restrs. and SS energy: 1.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 192
Temperature: 1.028571
Total energy: -733.190370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -733.190370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.243135 (E_RNA)
where:
Base-Base interactions energy: -509.664
where: short stacking energy: -221.837
Base-Backbone interact. energy: -0.702
local terms energy: -227.877803
where:
bonds (distance) C4'-P energy: -42.905
bonds (distance) P-C4' energy: -46.206
flat angles C4'-P-C4' energy: -52.143
flat angles P-C4'-P energy: -33.507
tors. eta vs tors. theta energy: -53.117
Dist. restrs. and SS energy: 5.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 192
Temperature: 1.092857
Total energy: -716.635006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -716.635006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -717.333446 (E_RNA)
where:
Base-Base interactions energy: -504.474
where: short stacking energy: -204.366
Base-Backbone interact. energy: 0.391
local terms energy: -213.250184
where:
bonds (distance) C4'-P energy: -42.999
bonds (distance) P-C4' energy: -43.212
flat angles C4'-P-C4' energy: -43.515
flat angles P-C4'-P energy: -26.294
tors. eta vs tors. theta energy: -57.231
Dist. restrs. and SS energy: 0.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 192
Temperature: 1.157143
Total energy: -672.507062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.507062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.280992 (E_RNA)
where:
Base-Base interactions energy: -472.377
where: short stacking energy: -200.893
Base-Backbone interact. energy: -0.810
local terms energy: -200.093987
where:
bonds (distance) C4'-P energy: -41.594
bonds (distance) P-C4' energy: -38.330
flat angles C4'-P-C4' energy: -39.439
flat angles P-C4'-P energy: -26.574
tors. eta vs tors. theta energy: -54.156
Dist. restrs. and SS energy: 0.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 192
Temperature: 1.221429
Total energy: -598.536078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.536078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.404510 (E_RNA)
where:
Base-Base interactions energy: -421.151
where: short stacking energy: -177.432
Base-Backbone interact. energy: -0.678
local terms energy: -177.575030
where:
bonds (distance) C4'-P energy: -25.214
bonds (distance) P-C4' energy: -41.957
flat angles C4'-P-C4' energy: -43.384
flat angles P-C4'-P energy: -26.884
tors. eta vs tors. theta energy: -40.136
Dist. restrs. and SS energy: 0.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 192
Temperature: 1.285714
Total energy: -597.027414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.027414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.464239 (E_RNA)
where:
Base-Base interactions energy: -420.652
where: short stacking energy: -180.221
Base-Backbone interact. energy: -1.541
local terms energy: -175.270458
where:
bonds (distance) C4'-P energy: -33.307
bonds (distance) P-C4' energy: -36.168
flat angles C4'-P-C4' energy: -40.300
flat angles P-C4'-P energy: -28.900
tors. eta vs tors. theta energy: -36.595
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: 6
=====================================
Write number: 192
Temperature: 1.350000
Total energy: -474.229782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.229782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.095816 (E_RNA)
where:
Base-Base interactions energy: -316.395
where: short stacking energy: -148.315
Base-Backbone interact. energy: 0.863
local terms energy: -161.564235
where:
bonds (distance) C4'-P energy: -47.651
bonds (distance) P-C4' energy: -45.682
flat angles C4'-P-C4' energy: -28.605
flat angles P-C4'-P energy: -16.548
tors. eta vs tors. theta energy: -23.079
Dist. restrs. and SS energy: 2.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 193
Temperature: 0.900000
Total energy: -818.610309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.610309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.925666 (E_RNA)
where:
Base-Base interactions energy: -582.063
where: short stacking energy: -243.316
Base-Backbone interact. energy: 1.745
local terms energy: -239.608100
where:
bonds (distance) C4'-P energy: -46.228
bonds (distance) P-C4' energy: -44.124
flat angles C4'-P-C4' energy: -52.037
flat angles P-C4'-P energy: -36.290
tors. eta vs tors. theta energy: -60.928
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: 2, replica: 4
=====================================
Write number: 193
Temperature: 0.964286
Total energy: -775.567983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.567983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.500411 (E_RNA)
where:
Base-Base interactions energy: -533.931
where: short stacking energy: -235.668
Base-Backbone interact. energy: -0.789
local terms energy: -241.780046
where:
bonds (distance) C4'-P energy: -39.039
bonds (distance) P-C4' energy: -48.947
flat angles C4'-P-C4' energy: -48.724
flat angles P-C4'-P energy: -38.228
tors. eta vs tors. theta energy: -66.842
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: 3, replica: 3
=====================================
Write number: 193
Temperature: 1.028571
Total energy: -784.675631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.675631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.789670 (E_RNA)
where:
Base-Base interactions energy: -553.808
where: short stacking energy: -234.232
Base-Backbone interact. energy: -1.160
local terms energy: -233.821526
where:
bonds (distance) C4'-P energy: -42.601
bonds (distance) P-C4' energy: -47.474
flat angles C4'-P-C4' energy: -56.332
flat angles P-C4'-P energy: -33.460
tors. eta vs tors. theta energy: -53.955
Dist. restrs. and SS energy: 4.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 193
Temperature: 1.092857
Total energy: -706.690920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.690920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.982284 (E_RNA)
where:
Base-Base interactions energy: -493.851
where: short stacking energy: -220.445
Base-Backbone interact. energy: -1.607
local terms energy: -211.524509
where:
bonds (distance) C4'-P energy: -46.422
bonds (distance) P-C4' energy: -36.716
flat angles C4'-P-C4' energy: -43.774
flat angles P-C4'-P energy: -28.399
tors. eta vs tors. theta energy: -56.213
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: 5, replica: 2
=====================================
Write number: 193
Temperature: 1.157143
Total energy: -644.577335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.577335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.203989 (E_RNA)
where:
Base-Base interactions energy: -450.486
where: short stacking energy: -189.476
Base-Backbone interact. energy: -0.848
local terms energy: -194.869803
where:
bonds (distance) C4'-P energy: -29.735
bonds (distance) P-C4' energy: -41.554
flat angles C4'-P-C4' energy: -47.069
flat angles P-C4'-P energy: -21.611
tors. eta vs tors. theta energy: -54.900
Dist. restrs. and SS energy: 1.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 193
Temperature: 1.221429
Total energy: -597.112132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.112132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.960175 (E_RNA)
where:
Base-Base interactions energy: -411.641
where: short stacking energy: -178.269
Base-Backbone interact. energy: -1.822
local terms energy: -184.496532
where:
bonds (distance) C4'-P energy: -39.107
bonds (distance) P-C4' energy: -35.001
flat angles C4'-P-C4' energy: -37.801
flat angles P-C4'-P energy: -32.744
tors. eta vs tors. theta energy: -39.844
Dist. restrs. and SS energy: 0.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 193
Temperature: 1.285714
Total energy: -578.754025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.754025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.415541 (E_RNA)
where:
Base-Base interactions energy: -405.486
where: short stacking energy: -161.941
Base-Backbone interact. energy: 0.791
local terms energy: -175.720571
where:
bonds (distance) C4'-P energy: -35.785
bonds (distance) P-C4' energy: -35.664
flat angles C4'-P-C4' energy: -43.300
flat angles P-C4'-P energy: -24.411
tors. eta vs tors. theta energy: -36.561
Dist. restrs. and SS energy: 1.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 193
Temperature: 1.350000
Total energy: -470.545520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.545520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.472718 (E_RNA)
where:
Base-Base interactions energy: -321.852
where: short stacking energy: -135.940
Base-Backbone interact. energy: -0.513
local terms energy: -151.107850
where:
bonds (distance) C4'-P energy: -28.246
bonds (distance) P-C4' energy: -35.193
flat angles C4'-P-C4' energy: -40.563
flat angles P-C4'-P energy: -20.610
tors. eta vs tors. theta energy: -26.495
Dist. restrs. and SS energy: 2.927 (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: 5
=====================================
Write number: 194
Temperature: 0.900000
Total energy: -834.058047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.058047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.287722 (E_RNA)
where:
Base-Base interactions energy: -586.263
where: short stacking energy: -252.855
Base-Backbone interact. energy: 0.226
local terms energy: -249.251172
where:
bonds (distance) C4'-P energy: -41.658
bonds (distance) P-C4' energy: -45.784
flat angles C4'-P-C4' energy: -58.243
flat angles P-C4'-P energy: -39.653
tors. eta vs tors. theta energy: -63.913
Dist. restrs. and SS energy: 1.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 194
Temperature: 0.964286
Total energy: -781.204994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.204994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.032231 (E_RNA)
where:
Base-Base interactions energy: -541.895
where: short stacking energy: -238.210
Base-Backbone interact. energy: -3.473
local terms energy: -236.663443
where:
bonds (distance) C4'-P energy: -49.494
bonds (distance) P-C4' energy: -36.229
flat angles C4'-P-C4' energy: -57.058
flat angles P-C4'-P energy: -28.343
tors. eta vs tors. theta energy: -65.540
Dist. restrs. and SS energy: 0.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 194
Temperature: 1.028571
Total energy: -760.475149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -760.475149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.586323 (E_RNA)
where:
Base-Base interactions energy: -543.612
where: short stacking energy: -228.099
Base-Backbone interact. energy: -0.489
local terms energy: -220.484910
where:
bonds (distance) C4'-P energy: -39.816
bonds (distance) P-C4' energy: -45.275
flat angles C4'-P-C4' energy: -48.479
flat angles P-C4'-P energy: -33.894
tors. eta vs tors. theta energy: -53.021
Dist. restrs. and SS energy: 4.111 (S_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: 194
Temperature: 1.092857
Total energy: -723.592965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.592965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -725.315138 (E_RNA)
where:
Base-Base interactions energy: -497.844
where: short stacking energy: -199.114
Base-Backbone interact. energy: -1.450
local terms energy: -226.021671
where:
bonds (distance) C4'-P energy: -49.833
bonds (distance) P-C4' energy: -47.323
flat angles C4'-P-C4' energy: -49.102
flat angles P-C4'-P energy: -27.235
tors. eta vs tors. theta energy: -52.529
Dist. restrs. and SS energy: 1.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 194
Temperature: 1.157143
Total energy: -646.673760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.673760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.368728 (E_RNA)
where:
Base-Base interactions energy: -461.551
where: short stacking energy: -201.766
Base-Backbone interact. energy: 0.910
local terms energy: -186.727957
where:
bonds (distance) C4'-P energy: -29.155
bonds (distance) P-C4' energy: -33.735
flat angles C4'-P-C4' energy: -50.515
flat angles P-C4'-P energy: -24.358
tors. eta vs tors. theta energy: -48.966
Dist. restrs. and SS energy: 0.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 194
Temperature: 1.221429
Total energy: -606.943678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.943678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.295177 (E_RNA)
where:
Base-Base interactions energy: -423.207
where: short stacking energy: -182.001
Base-Backbone interact. energy: 0.012
local terms energy: -185.099825
where:
bonds (distance) C4'-P energy: -39.727
bonds (distance) P-C4' energy: -39.586
flat angles C4'-P-C4' energy: -47.577
flat angles P-C4'-P energy: -24.729
tors. eta vs tors. theta energy: -33.481
Dist. restrs. and SS energy: 1.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 194
Temperature: 1.285714
Total energy: -584.229904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.229904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.231070 (E_RNA)
where:
Base-Base interactions energy: -411.796
where: short stacking energy: -180.763
Base-Backbone interact. energy: -0.754
local terms energy: -172.681523
where:
bonds (distance) C4'-P energy: -35.711
bonds (distance) P-C4' energy: -29.356
flat angles C4'-P-C4' energy: -35.185
flat angles P-C4'-P energy: -29.601
tors. eta vs tors. theta energy: -42.829
Dist. restrs. and SS energy: 1.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 194
Temperature: 1.350000
Total energy: -482.171223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.171223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.835429 (E_RNA)
where:
Base-Base interactions energy: -327.908
where: short stacking energy: -156.041
Base-Backbone interact. energy: 1.978
local terms energy: -159.906172
where:
bonds (distance) C4'-P energy: -25.871
bonds (distance) P-C4' energy: -45.083
flat angles C4'-P-C4' energy: -32.312
flat angles P-C4'-P energy: -27.705
tors. eta vs tors. theta energy: -28.935
Dist. restrs. and SS energy: 3.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 195
Temperature: 0.900000
Total energy: -810.141488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.141488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.099197 (E_RNA)
where:
Base-Base interactions energy: -570.560
where: short stacking energy: -233.860
Base-Backbone interact. energy: -1.097
local terms energy: -239.441851
where:
bonds (distance) C4'-P energy: -42.236
bonds (distance) P-C4' energy: -54.318
flat angles C4'-P-C4' energy: -49.383
flat angles P-C4'-P energy: -33.427
tors. eta vs tors. theta energy: -60.077
Dist. restrs. and SS energy: 0.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 195
Temperature: 0.964286
Total energy: -800.492944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.492944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.867494 (E_RNA)
where:
Base-Base interactions energy: -558.756
where: short stacking energy: -256.092
Base-Backbone interact. energy: -2.756
local terms energy: -241.355542
where:
bonds (distance) C4'-P energy: -44.098
bonds (distance) P-C4' energy: -45.071
flat angles C4'-P-C4' energy: -55.060
flat angles P-C4'-P energy: -31.245
tors. eta vs tors. theta energy: -65.881
Dist. restrs. and SS energy: 2.375 (S_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: 195
Temperature: 1.028571
Total energy: -732.746381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -732.746381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -737.386160 (E_RNA)
where:
Base-Base interactions energy: -518.025
where: short stacking energy: -214.453
Base-Backbone interact. energy: 0.381
local terms energy: -219.742321
where:
bonds (distance) C4'-P energy: -48.812
bonds (distance) P-C4' energy: -42.392
flat angles C4'-P-C4' energy: -46.494
flat angles P-C4'-P energy: -28.344
tors. eta vs tors. theta energy: -53.700
Dist. restrs. and SS energy: 4.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 195
Temperature: 1.092857
Total energy: -708.223649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.223649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.825093 (E_RNA)
where:
Base-Base interactions energy: -498.186
where: short stacking energy: -204.754
Base-Backbone interact. energy: 0.313
local terms energy: -210.952315
where:
bonds (distance) C4'-P energy: -41.662
bonds (distance) P-C4' energy: -37.318
flat angles C4'-P-C4' energy: -48.362
flat angles P-C4'-P energy: -26.394
tors. eta vs tors. theta energy: -57.215
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 195
Temperature: 1.157143
Total energy: -663.190288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.190288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.199694 (E_RNA)
where:
Base-Base interactions energy: -443.624
where: short stacking energy: -191.625
Base-Backbone interact. energy: -0.661
local terms energy: -219.914831
where:
bonds (distance) C4'-P energy: -40.136
bonds (distance) P-C4' energy: -43.172
flat angles C4'-P-C4' energy: -49.852
flat angles P-C4'-P energy: -34.340
tors. eta vs tors. theta energy: -52.415
Dist. restrs. and SS energy: 1.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 195
Temperature: 1.221429
Total energy: -622.268947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.268947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.242251 (E_RNA)
where:
Base-Base interactions energy: -430.453
where: short stacking energy: -181.833
Base-Backbone interact. energy: -0.236
local terms energy: -192.553305
where:
bonds (distance) C4'-P energy: -28.769
bonds (distance) P-C4' energy: -39.322
flat angles C4'-P-C4' energy: -48.858
flat angles P-C4'-P energy: -31.811
tors. eta vs tors. theta energy: -43.793
Dist. restrs. and SS energy: 0.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 195
Temperature: 1.285714
Total energy: -574.312604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.312604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.496586 (E_RNA)
where:
Base-Base interactions energy: -394.937
where: short stacking energy: -163.688
Base-Backbone interact. energy: -1.536
local terms energy: -179.023412
where:
bonds (distance) C4'-P energy: -31.130
bonds (distance) P-C4' energy: -46.321
flat angles C4'-P-C4' energy: -38.832
flat angles P-C4'-P energy: -25.652
tors. eta vs tors. theta energy: -37.088
Dist. restrs. and SS energy: 1.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 195
Temperature: 1.350000
Total energy: -483.749837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.749837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.350084 (E_RNA)
where:
Base-Base interactions energy: -332.506
where: short stacking energy: -153.636
Base-Backbone interact. energy: 1.329
local terms energy: -157.173623
where:
bonds (distance) C4'-P energy: -28.078
bonds (distance) P-C4' energy: -36.187
flat angles C4'-P-C4' energy: -36.445
flat angles P-C4'-P energy: -27.388
tors. eta vs tors. theta energy: -29.076
Dist. restrs. and SS energy: 4.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 196
Temperature: 0.900000
Total energy: -802.848528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.848528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.202176 (E_RNA)
where:
Base-Base interactions energy: -560.546
where: short stacking energy: -254.724
Base-Backbone interact. energy: -0.205
local terms energy: -243.451179
where:
bonds (distance) C4'-P energy: -42.195
bonds (distance) P-C4' energy: -44.337
flat angles C4'-P-C4' energy: -54.418
flat angles P-C4'-P energy: -35.583
tors. eta vs tors. theta energy: -66.918
Dist. restrs. and SS energy: 1.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 196
Temperature: 0.964286
Total energy: -802.374774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.374774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.396810 (E_RNA)
where:
Base-Base interactions energy: -563.789
where: short stacking energy: -237.760
Base-Backbone interact. energy: 4.322
local terms energy: -243.930027
where:
bonds (distance) C4'-P energy: -47.149
bonds (distance) P-C4' energy: -46.402
flat angles C4'-P-C4' energy: -53.061
flat angles P-C4'-P energy: -37.596
tors. eta vs tors. theta energy: -59.722
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: 3, replica: 3
=====================================
Write number: 196
Temperature: 1.028571
Total energy: -757.277570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.277570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.491479 (E_RNA)
where:
Base-Base interactions energy: -527.779
where: short stacking energy: -223.105
Base-Backbone interact. energy: -3.088
local terms energy: -231.624153
where:
bonds (distance) C4'-P energy: -48.171
bonds (distance) P-C4' energy: -46.892
flat angles C4'-P-C4' energy: -49.520
flat angles P-C4'-P energy: -32.184
tors. eta vs tors. theta energy: -54.856
Dist. restrs. and SS energy: 5.214 (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: 1
=====================================
Write number: 196
Temperature: 1.092857
Total energy: -690.720684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.720684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.381194 (E_RNA)
where:
Base-Base interactions energy: -469.214
where: short stacking energy: -211.790
Base-Backbone interact. energy: -0.781
local terms energy: -222.385926
where:
bonds (distance) C4'-P energy: -35.117
bonds (distance) P-C4' energy: -52.989
flat angles C4'-P-C4' energy: -53.813
flat angles P-C4'-P energy: -20.161
tors. eta vs tors. theta energy: -60.306
Dist. restrs. and SS energy: 1.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 196
Temperature: 1.157143
Total energy: -624.856496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.856496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.275520 (E_RNA)
where:
Base-Base interactions energy: -433.032
where: short stacking energy: -172.207
Base-Backbone interact. energy: 5.218
local terms energy: -197.460884
where:
bonds (distance) C4'-P energy: -39.199
bonds (distance) P-C4' energy: -36.829
flat angles C4'-P-C4' energy: -49.911
flat angles P-C4'-P energy: -33.815
tors. eta vs tors. theta energy: -37.706
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: 2
=====================================
Write number: 196
Temperature: 1.221429
Total energy: -628.567352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.567352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.004080 (E_RNA)
where:
Base-Base interactions energy: -440.432
where: short stacking energy: -190.202
Base-Backbone interact. energy: -1.117
local terms energy: -188.455007
where:
bonds (distance) C4'-P energy: -36.036
bonds (distance) P-C4' energy: -30.099
flat angles C4'-P-C4' energy: -51.666
flat angles P-C4'-P energy: -19.903
tors. eta vs tors. theta energy: -50.752
Dist. restrs. and SS energy: 1.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 196
Temperature: 1.285714
Total energy: -570.437703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.437703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.897858 (E_RNA)
where:
Base-Base interactions energy: -395.051
where: short stacking energy: -164.602
Base-Backbone interact. energy: 2.844
local terms energy: -179.691407
where:
bonds (distance) C4'-P energy: -37.449
bonds (distance) P-C4' energy: -36.590
flat angles C4'-P-C4' energy: -43.084
flat angles P-C4'-P energy: -23.619
tors. eta vs tors. theta energy: -38.950
Dist. restrs. and SS energy: 1.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 196
Temperature: 1.350000
Total energy: -480.637592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.637592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.460934 (E_RNA)
where:
Base-Base interactions energy: -312.918
where: short stacking energy: -110.471
Base-Backbone interact. energy: -0.567
local terms energy: -168.976317
where:
bonds (distance) C4'-P energy: -40.559
bonds (distance) P-C4' energy: -41.179
flat angles C4'-P-C4' energy: -42.846
flat angles P-C4'-P energy: -26.406
tors. eta vs tors. theta energy: -17.986
Dist. restrs. and SS energy: 1.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 197
Temperature: 0.900000
Total energy: -805.763998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.763998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.100150 (E_RNA)
where:
Base-Base interactions energy: -565.198
where: short stacking energy: -247.924
Base-Backbone interact. energy: 0.262
local terms energy: -242.164188
where:
bonds (distance) C4'-P energy: -46.349
bonds (distance) P-C4' energy: -45.231
flat angles C4'-P-C4' energy: -50.875
flat angles P-C4'-P energy: -32.779
tors. eta vs tors. theta energy: -66.931
Dist. restrs. and SS energy: 1.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 197
Temperature: 0.964286
Total energy: -809.894182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.894182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.621203 (E_RNA)
where:
Base-Base interactions energy: -575.774
where: short stacking energy: -243.648
Base-Backbone interact. energy: -0.461
local terms energy: -234.386023
where:
bonds (distance) C4'-P energy: -43.655
bonds (distance) P-C4' energy: -46.611
flat angles C4'-P-C4' energy: -52.489
flat angles P-C4'-P energy: -29.521
tors. eta vs tors. theta energy: -62.110
Dist. restrs. and SS energy: 0.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 197
Temperature: 1.028571
Total energy: -764.518264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.518264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.667793 (E_RNA)
where:
Base-Base interactions energy: -548.016
where: short stacking energy: -228.786
Base-Backbone interact. energy: 0.503
local terms energy: -224.154605
where:
bonds (distance) C4'-P energy: -41.953
bonds (distance) P-C4' energy: -45.816
flat angles C4'-P-C4' energy: -55.329
flat angles P-C4'-P energy: -28.412
tors. eta vs tors. theta energy: -52.645
Dist. restrs. and SS energy: 7.150 (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: 1
=====================================
Write number: 197
Temperature: 1.092857
Total energy: -725.778985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -725.778985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.580764 (E_RNA)
where:
Base-Base interactions energy: -502.487
where: short stacking energy: -212.159
Base-Backbone interact. energy: -2.257
local terms energy: -222.836773
where:
bonds (distance) C4'-P energy: -41.713
bonds (distance) P-C4' energy: -43.499
flat angles C4'-P-C4' energy: -43.796
flat angles P-C4'-P energy: -30.597
tors. eta vs tors. theta energy: -63.232
Dist. restrs. and SS energy: 1.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 197
Temperature: 1.157143
Total energy: -627.638345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.638345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.355108 (E_RNA)
where:
Base-Base interactions energy: -421.472
where: short stacking energy: -187.790
Base-Backbone interact. energy: -0.736
local terms energy: -207.141383
where:
bonds (distance) C4'-P energy: -43.462
bonds (distance) P-C4' energy: -49.145
flat angles C4'-P-C4' energy: -41.706
flat angles P-C4'-P energy: -26.709
tors. eta vs tors. theta energy: -46.119
Dist. restrs. and SS energy: 0.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.994 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 197
Temperature: 1.221429
Total energy: -606.507787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.507787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.196773 (E_RNA)
where:
Base-Base interactions energy: -415.014
where: short stacking energy: -177.556
Base-Backbone interact. energy: 0.228
local terms energy: -193.410913
where:
bonds (distance) C4'-P energy: -36.501
bonds (distance) P-C4' energy: -40.770
flat angles C4'-P-C4' energy: -38.884
flat angles P-C4'-P energy: -35.891
tors. eta vs tors. theta energy: -41.365
Dist. restrs. and SS energy: 1.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 197
Temperature: 1.285714
Total energy: -596.960315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.960315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.923615 (E_RNA)
where:
Base-Base interactions energy: -408.545
where: short stacking energy: -184.872
Base-Backbone interact. energy: -0.141
local terms energy: -189.237493
where:
bonds (distance) C4'-P energy: -33.562
bonds (distance) P-C4' energy: -41.165
flat angles C4'-P-C4' energy: -43.110
flat angles P-C4'-P energy: -22.546
tors. eta vs tors. theta energy: -48.854
Dist. restrs. and SS energy: 0.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 197
Temperature: 1.350000
Total energy: -462.368880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.368880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.062355 (E_RNA)
where:
Base-Base interactions energy: -321.310
where: short stacking energy: -134.777
Base-Backbone interact. energy: -0.044
local terms energy: -149.227661
where:
bonds (distance) C4'-P energy: -29.156
bonds (distance) P-C4' energy: -41.715
flat angles C4'-P-C4' energy: -29.955
flat angles P-C4'-P energy: -22.961
tors. eta vs tors. theta energy: -25.440
Dist. restrs. and SS energy: 7.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 198
Temperature: 0.900000
Total energy: -808.636426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.636426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.372917 (E_RNA)
where:
Base-Base interactions energy: -576.779
where: short stacking energy: -247.255
Base-Backbone interact. energy: -0.712
local terms energy: -231.882204
where:
bonds (distance) C4'-P energy: -40.117
bonds (distance) P-C4' energy: -49.036
flat angles C4'-P-C4' energy: -41.299
flat angles P-C4'-P energy: -36.394
tors. eta vs tors. theta energy: -65.037
Dist. restrs. and SS energy: 0.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 198
Temperature: 0.964286
Total energy: -783.700406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.700406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.832990 (E_RNA)
where:
Base-Base interactions energy: -559.065
where: short stacking energy: -238.048
Base-Backbone interact. energy: 0.404
local terms energy: -226.172379
where:
bonds (distance) C4'-P energy: -37.694
bonds (distance) P-C4' energy: -51.755
flat angles C4'-P-C4' energy: -46.041
flat angles P-C4'-P energy: -26.272
tors. eta vs tors. theta energy: -64.410
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: 3, replica: 1
=====================================
Write number: 198
Temperature: 1.028571
Total energy: -753.022039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.022039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -754.591558 (E_RNA)
where:
Base-Base interactions energy: -535.221
where: short stacking energy: -222.007
Base-Backbone interact. energy: -1.708
local terms energy: -217.662798
where:
bonds (distance) C4'-P energy: -31.117
bonds (distance) P-C4' energy: -46.877
flat angles C4'-P-C4' energy: -54.790
flat angles P-C4'-P energy: -24.554
tors. eta vs tors. theta energy: -60.325
Dist. restrs. and SS energy: 1.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 198
Temperature: 1.092857
Total energy: -734.181953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -734.181953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -740.435456 (E_RNA)
where:
Base-Base interactions energy: -525.663
where: short stacking energy: -244.671
Base-Backbone interact. energy: -1.775
local terms energy: -212.997879
where:
bonds (distance) C4'-P energy: -41.918
bonds (distance) P-C4' energy: -37.479
flat angles C4'-P-C4' energy: -47.946
flat angles P-C4'-P energy: -32.324
tors. eta vs tors. theta energy: -53.331
Dist. restrs. and SS energy: 6.254 (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: 8
=====================================
Write number: 198
Temperature: 1.157143
Total energy: -625.352510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.352510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.386744 (E_RNA)
where:
Base-Base interactions energy: -421.953
where: short stacking energy: -174.166
Base-Backbone interact. energy: -1.566
local terms energy: -202.867186
where:
bonds (distance) C4'-P energy: -44.163
bonds (distance) P-C4' energy: -44.163
flat angles C4'-P-C4' energy: -41.090
flat angles P-C4'-P energy: -36.341
tors. eta vs tors. theta energy: -37.110
Dist. restrs. and SS energy: 1.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 198
Temperature: 1.221429
Total energy: -603.325140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.325140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.551196 (E_RNA)
where:
Base-Base interactions energy: -404.581
where: short stacking energy: -177.739
Base-Backbone interact. energy: -0.518
local terms energy: -198.452596
where:
bonds (distance) C4'-P energy: -38.665
bonds (distance) P-C4' energy: -45.161
flat angles C4'-P-C4' energy: -41.993
flat angles P-C4'-P energy: -32.747
tors. eta vs tors. theta energy: -39.887
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: 198
Temperature: 1.285714
Total energy: -588.534582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.534582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.719996 (E_RNA)
where:
Base-Base interactions energy: -421.499
where: short stacking energy: -184.970
Base-Backbone interact. energy: 3.796
local terms energy: -173.218701
where:
bonds (distance) C4'-P energy: -37.389
bonds (distance) P-C4' energy: -41.270
flat angles C4'-P-C4' energy: -35.661
flat angles P-C4'-P energy: -12.190
tors. eta vs tors. theta energy: -46.708
Dist. restrs. and SS energy: 1.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.202 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 198
Temperature: 1.350000
Total energy: -516.898608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.898608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.594113 (E_RNA)
where:
Base-Base interactions energy: -371.404
where: short stacking energy: -164.257
Base-Backbone interact. energy: 0.359
local terms energy: -149.548944
where:
bonds (distance) C4'-P energy: -32.651
bonds (distance) P-C4' energy: -34.064
flat angles C4'-P-C4' energy: -29.381
flat angles P-C4'-P energy: -25.067
tors. eta vs tors. theta energy: -28.386
Dist. restrs. and SS energy: 3.696 (S_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: 199
Temperature: 0.900000
Total energy: -810.571897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.571897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.763581 (E_RNA)
where:
Base-Base interactions energy: -559.838
where: short stacking energy: -236.627
Base-Backbone interact. energy: -1.481
local terms energy: -250.443995
where:
bonds (distance) C4'-P energy: -42.051
bonds (distance) P-C4' energy: -47.005
flat angles C4'-P-C4' energy: -53.650
flat angles P-C4'-P energy: -37.570
tors. eta vs tors. theta energy: -70.168
Dist. restrs. and SS energy: 1.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 199
Temperature: 0.964286
Total energy: -786.795489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.795489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.376456 (E_RNA)
where:
Base-Base interactions energy: -550.845
where: short stacking energy: -242.247
Base-Backbone interact. energy: -1.264
local terms energy: -236.267544
where:
bonds (distance) C4'-P energy: -41.980
bonds (distance) P-C4' energy: -43.926
flat angles C4'-P-C4' energy: -50.017
flat angles P-C4'-P energy: -32.569
tors. eta vs tors. theta energy: -67.776
Dist. restrs. and SS energy: 1.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 199
Temperature: 1.028571
Total energy: -754.323094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.323094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -754.831716 (E_RNA)
where:
Base-Base interactions energy: -531.758
where: short stacking energy: -223.612
Base-Backbone interact. energy: -0.435
local terms energy: -222.639321
where:
bonds (distance) C4'-P energy: -38.155
bonds (distance) P-C4' energy: -52.210
flat angles C4'-P-C4' energy: -46.257
flat angles P-C4'-P energy: -28.636
tors. eta vs tors. theta energy: -57.382
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: 4, replica: 3
=====================================
Write number: 199
Temperature: 1.092857
Total energy: -723.773163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.773163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.482593 (E_RNA)
where:
Base-Base interactions energy: -524.635
where: short stacking energy: -220.509
Base-Backbone interact. energy: -0.495
local terms energy: -202.352986
where:
bonds (distance) C4'-P energy: -42.167
bonds (distance) P-C4' energy: -37.985
flat angles C4'-P-C4' energy: -42.547
flat angles P-C4'-P energy: -30.256
tors. eta vs tors. theta energy: -49.399
Dist. restrs. and SS energy: 3.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 199
Temperature: 1.157143
Total energy: -630.243633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.243633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.124802 (E_RNA)
where:
Base-Base interactions energy: -437.853
where: short stacking energy: -190.525
Base-Backbone interact. energy: 1.774
local terms energy: -195.045001
where:
bonds (distance) C4'-P energy: -37.046
bonds (distance) P-C4' energy: -38.291
flat angles C4'-P-C4' energy: -41.206
flat angles P-C4'-P energy: -29.575
tors. eta vs tors. theta energy: -48.927
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: 6, replica: 7
=====================================
Write number: 199
Temperature: 1.221429
Total energy: -599.712783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.712783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.617425 (E_RNA)
where:
Base-Base interactions energy: -412.355
where: short stacking energy: -190.436
Base-Backbone interact. energy: -0.983
local terms energy: -187.280333
where:
bonds (distance) C4'-P energy: -36.856
bonds (distance) P-C4' energy: -26.901
flat angles C4'-P-C4' energy: -43.901
flat angles P-C4'-P energy: -36.184
tors. eta vs tors. theta energy: -43.439
Dist. restrs. and SS energy: 0.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 199
Temperature: 1.285714
Total energy: -611.922355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.922355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.755284 (E_RNA)
where:
Base-Base interactions energy: -427.440
where: short stacking energy: -191.610
Base-Backbone interact. energy: -0.505
local terms energy: -185.811058
where:
bonds (distance) C4'-P energy: -33.201
bonds (distance) P-C4' energy: -33.193
flat angles C4'-P-C4' energy: -50.306
flat angles P-C4'-P energy: -24.115
tors. eta vs tors. theta energy: -44.995
Dist. restrs. and SS energy: 1.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 199
Temperature: 1.350000
Total energy: -524.361622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.361622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.080276 (E_RNA)
where:
Base-Base interactions energy: -367.759
where: short stacking energy: -156.994
Base-Backbone interact. energy: -1.250
local terms energy: -159.069412
where:
bonds (distance) C4'-P energy: -46.009
bonds (distance) P-C4' energy: -21.791
flat angles C4'-P-C4' energy: -33.816
flat angles P-C4'-P energy: -23.234
tors. eta vs tors. theta energy: -34.218
Dist. restrs. and SS energy: 2.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 200
Temperature: 0.900000
Total energy: -803.616601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.616601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.512902 (E_RNA)
where:
Base-Base interactions energy: -569.078
where: short stacking energy: -247.085
Base-Backbone interact. energy: -1.034
local terms energy: -235.400156
where:
bonds (distance) C4'-P energy: -43.357
bonds (distance) P-C4' energy: -40.049
flat angles C4'-P-C4' energy: -49.968
flat angles P-C4'-P energy: -37.436
tors. eta vs tors. theta energy: -64.591
Dist. restrs. and SS energy: 1.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 200
Temperature: 0.964286
Total energy: -788.818103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.818103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.184940 (E_RNA)
where:
Base-Base interactions energy: -567.823
where: short stacking energy: -241.432
Base-Backbone interact. energy: -0.876
local terms energy: -221.485327
where:
bonds (distance) C4'-P energy: -39.018
bonds (distance) P-C4' energy: -46.140
flat angles C4'-P-C4' energy: -46.634
flat angles P-C4'-P energy: -22.566
tors. eta vs tors. theta energy: -67.127
Dist. restrs. and SS energy: 1.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 200
Temperature: 1.028571
Total energy: -748.335271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.335271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.723596 (E_RNA)
where:
Base-Base interactions energy: -550.903
where: short stacking energy: -231.127
Base-Backbone interact. energy: 2.399
local terms energy: -200.219622
where:
bonds (distance) C4'-P energy: -27.142
bonds (distance) P-C4' energy: -48.112
flat angles C4'-P-C4' energy: -44.258
flat angles P-C4'-P energy: -25.149
tors. eta vs tors. theta energy: -55.558
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: 3
=====================================
Write number: 200
Temperature: 1.092857
Total energy: -742.870211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.870211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.669932 (E_RNA)
where:
Base-Base interactions energy: -534.870
where: short stacking energy: -218.428
Base-Backbone interact. energy: 1.593
local terms energy: -216.393393
where:
bonds (distance) C4'-P energy: -41.530
bonds (distance) P-C4' energy: -41.639
flat angles C4'-P-C4' energy: -47.344
flat angles P-C4'-P energy: -29.709
tors. eta vs tors. theta energy: -56.171
Dist. restrs. and SS energy: 6.800 (S_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: 200
Temperature: 1.157143
Total energy: -622.039012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.039012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.580930 (E_RNA)
where:
Base-Base interactions energy: -426.878
where: short stacking energy: -184.245
Base-Backbone interact. energy: -1.931
local terms energy: -193.772568
where:
bonds (distance) C4'-P energy: -44.883
bonds (distance) P-C4' energy: -44.669
flat angles C4'-P-C4' energy: -40.916
flat angles P-C4'-P energy: -16.401
tors. eta vs tors. theta energy: -46.904
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: 7
=====================================
Write number: 200
Temperature: 1.221429
Total energy: -591.435993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.435993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.137994 (E_RNA)
where:
Base-Base interactions energy: -418.205
where: short stacking energy: -177.076
Base-Backbone interact. energy: -0.501
local terms energy: -174.431384
where:
bonds (distance) C4'-P energy: -26.852
bonds (distance) P-C4' energy: -37.239
flat angles C4'-P-C4' energy: -32.923
flat angles P-C4'-P energy: -36.126
tors. eta vs tors. theta energy: -41.291
Dist. restrs. and SS energy: 1.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 200
Temperature: 1.285714
Total energy: -598.557214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.557214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.720221 (E_RNA)
where:
Base-Base interactions energy: -418.057
where: short stacking energy: -170.954
Base-Backbone interact. energy: -0.252
local terms energy: -181.556416
where:
bonds (distance) C4'-P energy: -38.109
bonds (distance) P-C4' energy: -32.099
flat angles C4'-P-C4' energy: -42.831
flat angles P-C4'-P energy: -27.637
tors. eta vs tors. theta energy: -40.880
Dist. restrs. and SS energy: 1.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 200
Temperature: 1.350000
Total energy: -526.281822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.281822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.250036 (E_RNA)
where:
Base-Base interactions energy: -356.114
where: short stacking energy: -156.767
Base-Backbone interact. energy: -2.170
local terms energy: -169.965515
where:
bonds (distance) C4'-P energy: -22.409
bonds (distance) P-C4' energy: -48.535
flat angles C4'-P-C4' energy: -41.638
flat angles P-C4'-P energy: -28.796
tors. eta vs tors. theta energy: -28.587
Dist. restrs. and SS energy: 1.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 201
Temperature: 0.900000
Total energy: -797.995372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.995372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.327333 (E_RNA)
where:
Base-Base interactions energy: -559.561
where: short stacking energy: -234.287
Base-Backbone interact. energy: -0.865
local terms energy: -238.901516
where:
bonds (distance) C4'-P energy: -43.821
bonds (distance) P-C4' energy: -43.084
flat angles C4'-P-C4' energy: -51.845
flat angles P-C4'-P energy: -38.802
tors. eta vs tors. theta energy: -61.350
Dist. restrs. and SS energy: 1.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 201
Temperature: 0.964286
Total energy: -790.994193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.994193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.307757 (E_RNA)
where:
Base-Base interactions energy: -543.052
where: short stacking energy: -233.877
Base-Backbone interact. energy: -0.227
local terms energy: -249.029354
where:
bonds (distance) C4'-P energy: -44.527
bonds (distance) P-C4' energy: -53.188
flat angles C4'-P-C4' energy: -48.852
flat angles P-C4'-P energy: -40.661
tors. eta vs tors. theta energy: -61.802
Dist. restrs. and SS energy: 1.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 201
Temperature: 1.028571
Total energy: -732.816130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -732.816130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.270162 (E_RNA)
where:
Base-Base interactions energy: -516.536
where: short stacking energy: -211.134
Base-Backbone interact. energy: -0.806
local terms energy: -215.927812
where:
bonds (distance) C4'-P energy: -40.028
bonds (distance) P-C4' energy: -43.984
flat angles C4'-P-C4' energy: -45.500
flat angles P-C4'-P energy: -25.349
tors. eta vs tors. theta energy: -61.067
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 201
Temperature: 1.092857
Total energy: -701.123951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.123951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.558569 (E_RNA)
where:
Base-Base interactions energy: -512.941
where: short stacking energy: -210.841
Base-Backbone interact. energy: 0.242
local terms energy: -195.858618
where:
bonds (distance) C4'-P energy: -29.641
bonds (distance) P-C4' energy: -37.542
flat angles C4'-P-C4' energy: -43.353
flat angles P-C4'-P energy: -30.764
tors. eta vs tors. theta energy: -54.558
Dist. restrs. and SS energy: 7.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 201
Temperature: 1.157143
Total energy: -630.315393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.315393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.483272 (E_RNA)
where:
Base-Base interactions energy: -436.297
where: short stacking energy: -191.481
Base-Backbone interact. energy: 0.950
local terms energy: -196.136050
where:
bonds (distance) C4'-P energy: -32.414
bonds (distance) P-C4' energy: -45.898
flat angles C4'-P-C4' energy: -40.804
flat angles P-C4'-P energy: -30.824
tors. eta vs tors. theta energy: -46.196
Dist. restrs. and SS energy: 1.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 201
Temperature: 1.221429
Total energy: -595.296333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.296333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.119716 (E_RNA)
where:
Base-Base interactions energy: -396.614
where: short stacking energy: -175.524
Base-Backbone interact. energy: 1.521
local terms energy: -202.444665
where:
bonds (distance) C4'-P energy: -29.028
bonds (distance) P-C4' energy: -47.295
flat angles C4'-P-C4' energy: -47.352
flat angles P-C4'-P energy: -30.142
tors. eta vs tors. theta energy: -48.627
Dist. restrs. and SS energy: 1.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 201
Temperature: 1.285714
Total energy: -545.235172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.235172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.057279 (E_RNA)
where:
Base-Base interactions energy: -385.922
where: short stacking energy: -160.681
Base-Backbone interact. energy: -0.591
local terms energy: -162.544693
where:
bonds (distance) C4'-P energy: -37.471
bonds (distance) P-C4' energy: -34.932
flat angles C4'-P-C4' energy: -35.881
flat angles P-C4'-P energy: -19.643
tors. eta vs tors. theta energy: -34.617
Dist. restrs. and SS energy: 3.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 201
Temperature: 1.350000
Total energy: -477.608696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.608696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.201501 (E_RNA)
where:
Base-Base interactions energy: -321.105
where: short stacking energy: -135.574
Base-Backbone interact. energy: -0.081
local terms energy: -165.015490
where:
bonds (distance) C4'-P energy: -36.415
bonds (distance) P-C4' energy: -40.816
flat angles C4'-P-C4' energy: -36.611
flat angles P-C4'-P energy: -25.786
tors. eta vs tors. theta energy: -25.388
Dist. restrs. and SS energy: 8.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 202
Temperature: 0.900000
Total energy: -793.896124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.896124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.298799 (E_RNA)
where:
Base-Base interactions energy: -559.706
where: short stacking energy: -231.265
Base-Backbone interact. energy: 0.081
local terms energy: -235.673375
where:
bonds (distance) C4'-P energy: -40.414
bonds (distance) P-C4' energy: -45.851
flat angles C4'-P-C4' energy: -49.785
flat angles P-C4'-P energy: -39.005
tors. eta vs tors. theta energy: -60.618
Dist. restrs. and SS energy: 1.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 202
Temperature: 0.964286
Total energy: -790.121397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.121397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.340686 (E_RNA)
where:
Base-Base interactions energy: -560.817
where: short stacking energy: -236.907
Base-Backbone interact. energy: -0.455
local terms energy: -230.068221
where:
bonds (distance) C4'-P energy: -41.724
bonds (distance) P-C4' energy: -43.525
flat angles C4'-P-C4' energy: -51.075
flat angles P-C4'-P energy: -27.041
tors. eta vs tors. theta energy: -66.703
Dist. restrs. and SS energy: 1.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 202
Temperature: 1.028571
Total energy: -758.763263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.763263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.676911 (E_RNA)
where:
Base-Base interactions energy: -523.364
where: short stacking energy: -220.428
Base-Backbone interact. energy: -0.646
local terms energy: -235.666819
where:
bonds (distance) C4'-P energy: -44.136
bonds (distance) P-C4' energy: -47.300
flat angles C4'-P-C4' energy: -46.454
flat angles P-C4'-P energy: -32.555
tors. eta vs tors. theta energy: -65.222
Dist. restrs. and SS energy: 0.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 202
Temperature: 1.092857
Total energy: -711.843913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.843913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.240010 (E_RNA)
where:
Base-Base interactions energy: -497.145
where: short stacking energy: -206.775
Base-Backbone interact. energy: -1.021
local terms energy: -218.074180
where:
bonds (distance) C4'-P energy: -49.821
bonds (distance) P-C4' energy: -43.669
flat angles C4'-P-C4' energy: -41.675
flat angles P-C4'-P energy: -29.239
tors. eta vs tors. theta energy: -53.670
Dist. restrs. and SS energy: 4.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 202
Temperature: 1.157143
Total energy: -617.943321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.943321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.298747 (E_RNA)
where:
Base-Base interactions energy: -436.170
where: short stacking energy: -187.159
Base-Backbone interact. energy: 0.259
local terms energy: -182.387734
where:
bonds (distance) C4'-P energy: -37.285
bonds (distance) P-C4' energy: -37.100
flat angles C4'-P-C4' energy: -36.142
flat angles P-C4'-P energy: -29.917
tors. eta vs tors. theta energy: -41.943
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: 6, replica: 8
=====================================
Write number: 202
Temperature: 1.221429
Total energy: -617.085607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.085607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.758418 (E_RNA)
where:
Base-Base interactions energy: -416.010
where: short stacking energy: -174.400
Base-Backbone interact. energy: -0.449
local terms energy: -202.299394
where:
bonds (distance) C4'-P energy: -35.594
bonds (distance) P-C4' energy: -38.301
flat angles C4'-P-C4' energy: -49.323
flat angles P-C4'-P energy: -31.154
tors. eta vs tors. theta energy: -47.927
Dist. restrs. and SS energy: 1.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 202
Temperature: 1.285714
Total energy: -573.456605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.456605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.101177 (E_RNA)
where:
Base-Base interactions energy: -407.413
where: short stacking energy: -180.619
Base-Backbone interact. energy: 0.036
local terms energy: -167.724727
where:
bonds (distance) C4'-P energy: -26.725
bonds (distance) P-C4' energy: -40.786
flat angles C4'-P-C4' energy: -36.268
flat angles P-C4'-P energy: -24.128
tors. eta vs tors. theta energy: -39.818
Dist. restrs. and SS energy: 1.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 202
Temperature: 1.350000
Total energy: -500.684508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.684508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.018927 (E_RNA)
where:
Base-Base interactions energy: -349.389
where: short stacking energy: -140.482
Base-Backbone interact. energy: 1.415
local terms energy: -155.044318
where:
bonds (distance) C4'-P energy: -20.304
bonds (distance) P-C4' energy: -35.721
flat angles C4'-P-C4' energy: -44.171
flat angles P-C4'-P energy: -32.298
tors. eta vs tors. theta energy: -22.551
Dist. restrs. and SS energy: 2.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 203
Temperature: 0.900000
Total energy: -824.667909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.667909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.884359 (E_RNA)
where:
Base-Base interactions energy: -578.297
where: short stacking energy: -250.230
Base-Backbone interact. energy: -0.687
local terms energy: -247.899582
where:
bonds (distance) C4'-P energy: -40.305
bonds (distance) P-C4' energy: -46.590
flat angles C4'-P-C4' energy: -53.815
flat angles P-C4'-P energy: -41.800
tors. eta vs tors. theta energy: -65.389
Dist. restrs. and SS energy: 2.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 203
Temperature: 0.964286
Total energy: -805.945724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.945724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.708006 (E_RNA)
where:
Base-Base interactions energy: -558.907
where: short stacking energy: -238.724
Base-Backbone interact. energy: -1.340
local terms energy: -248.461070
where:
bonds (distance) C4'-P energy: -41.797
bonds (distance) P-C4' energy: -55.019
flat angles C4'-P-C4' energy: -51.403
flat angles P-C4'-P energy: -38.633
tors. eta vs tors. theta energy: -61.609
Dist. restrs. and SS energy: 2.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 203
Temperature: 1.028571
Total energy: -747.234881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.234881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.093054 (E_RNA)
where:
Base-Base interactions energy: -534.181
where: short stacking energy: -228.517
Base-Backbone interact. energy: -0.798
local terms energy: -213.114222
where:
bonds (distance) C4'-P energy: -33.344
bonds (distance) P-C4' energy: -44.950
flat angles C4'-P-C4' energy: -47.401
flat angles P-C4'-P energy: -31.624
tors. eta vs tors. theta energy: -55.795
Dist. restrs. and SS energy: 0.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 203
Temperature: 1.092857
Total energy: -732.768748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -732.768748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -737.077114 (E_RNA)
where:
Base-Base interactions energy: -530.366
where: short stacking energy: -225.751
Base-Backbone interact. energy: -0.616
local terms energy: -206.094772
where:
bonds (distance) C4'-P energy: -43.074
bonds (distance) P-C4' energy: -37.049
flat angles C4'-P-C4' energy: -48.269
flat angles P-C4'-P energy: -24.929
tors. eta vs tors. theta energy: -52.773
Dist. restrs. and SS energy: 4.308 (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: 2
=====================================
Write number: 203
Temperature: 1.157143
Total energy: -583.462706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.462706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.571709 (E_RNA)
where:
Base-Base interactions energy: -397.845
where: short stacking energy: -162.697
Base-Backbone interact. energy: -1.220
local terms energy: -186.506133
where:
bonds (distance) C4'-P energy: -42.338
bonds (distance) P-C4' energy: -41.489
flat angles C4'-P-C4' energy: -44.181
flat angles P-C4'-P energy: -23.022
tors. eta vs tors. theta energy: -35.476
Dist. restrs. and SS energy: 2.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 203
Temperature: 1.221429
Total energy: -590.189204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.189204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.562246 (E_RNA)
where:
Base-Base interactions energy: -412.330
where: short stacking energy: -175.835
Base-Backbone interact. energy: -0.649
local terms energy: -178.583121
where:
bonds (distance) C4'-P energy: -36.409
bonds (distance) P-C4' energy: -34.179
flat angles C4'-P-C4' energy: -32.408
flat angles P-C4'-P energy: -34.624
tors. eta vs tors. theta energy: -40.963
Dist. restrs. and SS energy: 1.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 203
Temperature: 1.285714
Total energy: -577.943878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.943878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.110532 (E_RNA)
where:
Base-Base interactions energy: -394.110
where: short stacking energy: -173.952
Base-Backbone interact. energy: -0.813
local terms energy: -184.186731
where:
bonds (distance) C4'-P energy: -26.641
bonds (distance) P-C4' energy: -40.627
flat angles C4'-P-C4' energy: -45.260
flat angles P-C4'-P energy: -28.269
tors. eta vs tors. theta energy: -43.390
Dist. restrs. and SS energy: 1.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 203
Temperature: 1.350000
Total energy: -516.731774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.731774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.039516 (E_RNA)
where:
Base-Base interactions energy: -375.868
where: short stacking energy: -148.381
Base-Backbone interact. energy: 0.322
local terms energy: -144.493597
where:
bonds (distance) C4'-P energy: -25.645
bonds (distance) P-C4' energy: -25.630
flat angles C4'-P-C4' energy: -43.276
flat angles P-C4'-P energy: -20.530
tors. eta vs tors. theta energy: -29.412
Dist. restrs. and SS energy: 3.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 204
Temperature: 0.900000
Total energy: -822.799382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.799382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.929352 (E_RNA)
where:
Base-Base interactions energy: -576.276
where: short stacking energy: -242.181
Base-Backbone interact. energy: -0.078
local terms energy: -247.575084
where:
bonds (distance) C4'-P energy: -44.767
bonds (distance) P-C4' energy: -53.805
flat angles C4'-P-C4' energy: -58.570
flat angles P-C4'-P energy: -28.782
tors. eta vs tors. theta energy: -61.652
Dist. restrs. and SS energy: 1.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 204
Temperature: 0.964286
Total energy: -799.059068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.059068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.806950 (E_RNA)
where:
Base-Base interactions energy: -573.237
where: short stacking energy: -231.647
Base-Backbone interact. energy: 1.163
local terms energy: -228.732713
where:
bonds (distance) C4'-P energy: -43.700
bonds (distance) P-C4' energy: -41.991
flat angles C4'-P-C4' energy: -49.167
flat angles P-C4'-P energy: -28.904
tors. eta vs tors. theta energy: -64.971
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: 3, replica: 1
=====================================
Write number: 204
Temperature: 1.028571
Total energy: -754.404933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.404933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -756.201589 (E_RNA)
where:
Base-Base interactions energy: -524.419
where: short stacking energy: -230.952
Base-Backbone interact. energy: -1.791
local terms energy: -229.991252
where:
bonds (distance) C4'-P energy: -37.649
bonds (distance) P-C4' energy: -47.751
flat angles C4'-P-C4' energy: -52.026
flat angles P-C4'-P energy: -29.907
tors. eta vs tors. theta energy: -62.658
Dist. restrs. and SS energy: 1.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 204
Temperature: 1.092857
Total energy: -746.946849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.946849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -750.639907 (E_RNA)
where:
Base-Base interactions energy: -535.099
where: short stacking energy: -236.534
Base-Backbone interact. energy: -0.740
local terms energy: -214.801129
where:
bonds (distance) C4'-P energy: -35.267
bonds (distance) P-C4' energy: -47.927
flat angles C4'-P-C4' energy: -47.722
flat angles P-C4'-P energy: -23.842
tors. eta vs tors. theta energy: -60.043
Dist. restrs. and SS energy: 3.693 (S_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: 204
Temperature: 1.157143
Total energy: -634.399440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.399440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.754555 (E_RNA)
where:
Base-Base interactions energy: -443.592
where: short stacking energy: -194.215
Base-Backbone interact. energy: -0.346
local terms energy: -191.816872
where:
bonds (distance) C4'-P energy: -45.952
bonds (distance) P-C4' energy: -28.431
flat angles C4'-P-C4' energy: -46.648
flat angles P-C4'-P energy: -23.783
tors. eta vs tors. theta energy: -47.001
Dist. restrs. and SS energy: 1.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 204
Temperature: 1.221429
Total energy: -583.800892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.800892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.399355 (E_RNA)
where:
Base-Base interactions energy: -406.249
where: short stacking energy: -180.446
Base-Backbone interact. energy: -0.287
local terms energy: -177.863969
where:
bonds (distance) C4'-P energy: -39.849
bonds (distance) P-C4' energy: -43.081
flat angles C4'-P-C4' energy: -32.921
flat angles P-C4'-P energy: -18.005
tors. eta vs tors. theta energy: -44.008
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: 6
=====================================
Write number: 204
Temperature: 1.285714
Total energy: -531.274601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.274601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.594354 (E_RNA)
where:
Base-Base interactions energy: -360.160
where: short stacking energy: -141.262
Base-Backbone interact. energy: -0.223
local terms energy: -179.210972
where:
bonds (distance) C4'-P energy: -38.237
bonds (distance) P-C4' energy: -37.166
flat angles C4'-P-C4' energy: -42.480
flat angles P-C4'-P energy: -30.575
tors. eta vs tors. theta energy: -30.752
Dist. restrs. and SS energy: 8.320 (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: 7
=====================================
Write number: 204
Temperature: 1.350000
Total energy: -551.482016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.482016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.980546 (E_RNA)
where:
Base-Base interactions energy: -383.318
where: short stacking energy: -169.384
Base-Backbone interact. energy: 1.174
local terms energy: -172.836661
where:
bonds (distance) C4'-P energy: -28.373
bonds (distance) P-C4' energy: -40.648
flat angles C4'-P-C4' energy: -41.742
flat angles P-C4'-P energy: -22.738
tors. eta vs tors. theta energy: -39.336
Dist. restrs. and SS energy: 3.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 205
Temperature: 0.900000
Total energy: -825.544466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.544466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.982242 (E_RNA)
where:
Base-Base interactions energy: -579.038
where: short stacking energy: -247.672
Base-Backbone interact. energy: -1.568
local terms energy: -246.376652
where:
bonds (distance) C4'-P energy: -48.523
bonds (distance) P-C4' energy: -47.152
flat angles C4'-P-C4' energy: -54.484
flat angles P-C4'-P energy: -36.462
tors. eta vs tors. theta energy: -59.756
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: 2, replica: 4
=====================================
Write number: 205
Temperature: 0.964286
Total energy: -779.915117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.915117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.312980 (E_RNA)
where:
Base-Base interactions energy: -549.091
where: short stacking energy: -235.004
Base-Backbone interact. energy: -0.465
local terms energy: -231.757035
where:
bonds (distance) C4'-P energy: -42.674
bonds (distance) P-C4' energy: -49.526
flat angles C4'-P-C4' energy: -47.597
flat angles P-C4'-P energy: -30.375
tors. eta vs tors. theta energy: -61.584
Dist. restrs. and SS energy: 1.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 205
Temperature: 1.028571
Total energy: -747.758859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.758859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.124411 (E_RNA)
where:
Base-Base interactions energy: -523.645
where: short stacking energy: -226.309
Base-Backbone interact. energy: 0.143
local terms energy: -224.622509
where:
bonds (distance) C4'-P energy: -38.890
bonds (distance) P-C4' energy: -40.453
flat angles C4'-P-C4' energy: -51.131
flat angles P-C4'-P energy: -36.410
tors. eta vs tors. theta energy: -57.739
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: 4, replica: 3
=====================================
Write number: 205
Temperature: 1.092857
Total energy: -756.839003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.839003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.758796 (E_RNA)
where:
Base-Base interactions energy: -531.686
where: short stacking energy: -231.749
Base-Backbone interact. energy: -1.154
local terms energy: -227.918867
where:
bonds (distance) C4'-P energy: -40.084
bonds (distance) P-C4' energy: -43.208
flat angles C4'-P-C4' energy: -48.805
flat angles P-C4'-P energy: -36.567
tors. eta vs tors. theta energy: -59.256
Dist. restrs. and SS energy: 3.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 205
Temperature: 1.157143
Total energy: -637.534150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.534150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.162886 (E_RNA)
where:
Base-Base interactions energy: -436.462
where: short stacking energy: -198.804
Base-Backbone interact. energy: -0.439
local terms energy: -202.261718
where:
bonds (distance) C4'-P energy: -30.243
bonds (distance) P-C4' energy: -48.811
flat angles C4'-P-C4' energy: -38.190
flat angles P-C4'-P energy: -35.657
tors. eta vs tors. theta energy: -49.360
Dist. restrs. and SS energy: 1.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 205
Temperature: 1.221429
Total energy: -612.811945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.811945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.885244 (E_RNA)
where:
Base-Base interactions energy: -443.393
where: short stacking energy: -203.408
Base-Backbone interact. energy: -0.937
local terms energy: -169.555286
where:
bonds (distance) C4'-P energy: -29.409
bonds (distance) P-C4' energy: -31.603
flat angles C4'-P-C4' energy: -45.799
flat angles P-C4'-P energy: -27.277
tors. eta vs tors. theta energy: -35.467
Dist. restrs. and SS energy: 1.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 205
Temperature: 1.285714
Total energy: -541.167676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.167676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.205526 (E_RNA)
where:
Base-Base interactions energy: -363.490
where: short stacking energy: -152.171
Base-Backbone interact. energy: -0.460
local terms energy: -180.254837
where:
bonds (distance) C4'-P energy: -42.818
bonds (distance) P-C4' energy: -36.878
flat angles C4'-P-C4' energy: -45.405
flat angles P-C4'-P energy: -20.112
tors. eta vs tors. theta energy: -35.042
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: 8, replica: 7
=====================================
Write number: 205
Temperature: 1.350000
Total energy: -549.455288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.455288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.405826 (E_RNA)
where:
Base-Base interactions energy: -390.746
where: short stacking energy: -171.313
Base-Backbone interact. energy: -1.073
local terms energy: -158.587356
where:
bonds (distance) C4'-P energy: -29.093
bonds (distance) P-C4' energy: -27.456
flat angles C4'-P-C4' energy: -37.641
flat angles P-C4'-P energy: -20.596
tors. eta vs tors. theta energy: -43.801
Dist. restrs. and SS energy: 0.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 206
Temperature: 0.900000
Total energy: -826.021271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.021271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.908869 (E_RNA)
where:
Base-Base interactions energy: -574.301
where: short stacking energy: -253.210
Base-Backbone interact. energy: 1.511
local terms energy: -255.118782
where:
bonds (distance) C4'-P energy: -46.735
bonds (distance) P-C4' energy: -53.121
flat angles C4'-P-C4' energy: -55.752
flat angles P-C4'-P energy: -34.903
tors. eta vs tors. theta energy: -64.608
Dist. restrs. and SS energy: 1.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 206
Temperature: 0.964286
Total energy: -795.804453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.804453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.292540 (E_RNA)
where:
Base-Base interactions energy: -575.615
where: short stacking energy: -250.606
Base-Backbone interact. energy: 0.586
local terms energy: -223.264205
where:
bonds (distance) C4'-P energy: -40.915
bonds (distance) P-C4' energy: -47.421
flat angles C4'-P-C4' energy: -46.746
flat angles P-C4'-P energy: -28.513
tors. eta vs tors. theta energy: -59.669
Dist. restrs. and SS energy: 2.488 (S_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: 206
Temperature: 1.028571
Total energy: -760.428484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -760.428484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.525211 (E_RNA)
where:
Base-Base interactions energy: -546.966
where: short stacking energy: -234.776
Base-Backbone interact. energy: -1.363
local terms energy: -216.195919
where:
bonds (distance) C4'-P energy: -42.356
bonds (distance) P-C4' energy: -38.074
flat angles C4'-P-C4' energy: -43.195
flat angles P-C4'-P energy: -28.832
tors. eta vs tors. theta energy: -63.739
Dist. restrs. and SS energy: 4.097 (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: 1
=====================================
Write number: 206
Temperature: 1.092857
Total energy: -727.411886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.411886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.816613 (E_RNA)
where:
Base-Base interactions energy: -510.287
where: short stacking energy: -217.095
Base-Backbone interact. energy: -1.432
local terms energy: -216.097429
where:
bonds (distance) C4'-P energy: -32.201
bonds (distance) P-C4' energy: -48.746
flat angles C4'-P-C4' energy: -47.420
flat angles P-C4'-P energy: -27.588
tors. eta vs tors. theta energy: -60.142
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 206
Temperature: 1.157143
Total energy: -656.943328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.943328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.478769 (E_RNA)
where:
Base-Base interactions energy: -434.804
where: short stacking energy: -192.783
Base-Backbone interact. energy: -0.665
local terms energy: -222.009459
where:
bonds (distance) C4'-P energy: -35.863
bonds (distance) P-C4' energy: -45.482
flat angles C4'-P-C4' energy: -50.459
flat angles P-C4'-P energy: -40.952
tors. eta vs tors. theta energy: -49.253
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: 2
=====================================
Write number: 206
Temperature: 1.221429
Total energy: -561.917681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.917681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.895539 (E_RNA)
where:
Base-Base interactions energy: -394.626
where: short stacking energy: -177.270
Base-Backbone interact. energy: -1.513
local terms energy: -166.756921
where:
bonds (distance) C4'-P energy: -28.353
bonds (distance) P-C4' energy: -33.376
flat angles C4'-P-C4' energy: -39.175
flat angles P-C4'-P energy: -34.497
tors. eta vs tors. theta energy: -31.356
Dist. restrs. and SS energy: 0.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 206
Temperature: 1.285714
Total energy: -535.002764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.002764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.985601 (E_RNA)
where:
Base-Base interactions energy: -381.067
where: short stacking energy: -146.639
Base-Backbone interact. energy: -1.235
local terms energy: -158.683133
where:
bonds (distance) C4'-P energy: -40.544
bonds (distance) P-C4' energy: -31.669
flat angles C4'-P-C4' energy: -31.007
flat angles P-C4'-P energy: -23.114
tors. eta vs tors. theta energy: -32.350
Dist. restrs. and SS energy: 5.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 206
Temperature: 1.350000
Total energy: -540.404865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.404865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.116181 (E_RNA)
where:
Base-Base interactions energy: -356.199
where: short stacking energy: -157.101
Base-Backbone interact. energy: 0.000
local terms energy: -188.918146
where:
bonds (distance) C4'-P energy: -41.470
bonds (distance) P-C4' energy: -31.765
flat angles C4'-P-C4' energy: -48.310
flat angles P-C4'-P energy: -30.829
tors. eta vs tors. theta energy: -36.544
Dist. restrs. and SS energy: 4.711 (S_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: 207
Temperature: 0.900000
Total energy: -821.352006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.352006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.642305 (E_RNA)
where:
Base-Base interactions energy: -586.728
where: short stacking energy: -248.426
Base-Backbone interact. energy: -0.522
local terms energy: -235.392259
where:
bonds (distance) C4'-P energy: -52.404
bonds (distance) P-C4' energy: -36.052
flat angles C4'-P-C4' energy: -49.957
flat angles P-C4'-P energy: -33.470
tors. eta vs tors. theta energy: -63.509
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: 2, replica: 4
=====================================
Write number: 207
Temperature: 0.964286
Total energy: -758.873952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.873952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.016977 (E_RNA)
where:
Base-Base interactions energy: -537.324
where: short stacking energy: -232.460
Base-Backbone interact. energy: -2.198
local terms energy: -220.495216
where:
bonds (distance) C4'-P energy: -40.554
bonds (distance) P-C4' energy: -34.972
flat angles C4'-P-C4' energy: -50.150
flat angles P-C4'-P energy: -31.156
tors. eta vs tors. theta energy: -63.663
Dist. restrs. and SS energy: 1.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 207
Temperature: 1.028571
Total energy: -751.423128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.423128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.868168 (E_RNA)
where:
Base-Base interactions energy: -530.393
where: short stacking energy: -221.756
Base-Backbone interact. energy: 2.468
local terms energy: -229.943713
where:
bonds (distance) C4'-P energy: -45.792
bonds (distance) P-C4' energy: -49.280
flat angles C4'-P-C4' energy: -52.631
flat angles P-C4'-P energy: -28.770
tors. eta vs tors. theta energy: -53.470
Dist. restrs. and SS energy: 6.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 207
Temperature: 1.092857
Total energy: -722.777022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.777022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.133060 (E_RNA)
where:
Base-Base interactions energy: -503.807
where: short stacking energy: -220.111
Base-Backbone interact. energy: 0.454
local terms energy: -220.779901
where:
bonds (distance) C4'-P energy: -41.703
bonds (distance) P-C4' energy: -37.288
flat angles C4'-P-C4' energy: -47.115
flat angles P-C4'-P energy: -31.843
tors. eta vs tors. theta energy: -62.831
Dist. restrs. and SS energy: 1.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 207
Temperature: 1.157143
Total energy: -661.221336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.221336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.815708 (E_RNA)
where:
Base-Base interactions energy: -442.171
where: short stacking energy: -188.107
Base-Backbone interact. energy: -0.341
local terms energy: -219.303373
where:
bonds (distance) C4'-P energy: -40.774
bonds (distance) P-C4' energy: -43.121
flat angles C4'-P-C4' energy: -46.169
flat angles P-C4'-P energy: -36.755
tors. eta vs tors. theta energy: -52.484
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: 6, replica: 6
=====================================
Write number: 207
Temperature: 1.221429
Total energy: -539.878013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.878013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.957594 (E_RNA)
where:
Base-Base interactions energy: -365.374
where: short stacking energy: -153.949
Base-Backbone interact. energy: -1.037
local terms energy: -178.546701
where:
bonds (distance) C4'-P energy: -43.516
bonds (distance) P-C4' energy: -36.753
flat angles C4'-P-C4' energy: -41.430
flat angles P-C4'-P energy: -27.621
tors. eta vs tors. theta energy: -29.227
Dist. restrs. and SS energy: 5.080 (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: 2
=====================================
Write number: 207
Temperature: 1.285714
Total energy: -554.055852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.055852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.536973 (E_RNA)
where:
Base-Base interactions energy: -373.384
where: short stacking energy: -153.466
Base-Backbone interact. energy: -1.379
local terms energy: -180.774434
where:
bonds (distance) C4'-P energy: -42.242
bonds (distance) P-C4' energy: -44.374
flat angles C4'-P-C4' energy: -41.136
flat angles P-C4'-P energy: -21.689
tors. eta vs tors. theta energy: -31.334
Dist. restrs. and SS energy: 1.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 207
Temperature: 1.350000
Total energy: -561.673845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.673845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.520236 (E_RNA)
where:
Base-Base interactions energy: -399.857
where: short stacking energy: -164.378
Base-Backbone interact. energy: -0.365
local terms energy: -162.297737
where:
bonds (distance) C4'-P energy: -27.305
bonds (distance) P-C4' energy: -47.527
flat angles C4'-P-C4' energy: -30.613
flat angles P-C4'-P energy: -20.778
tors. eta vs tors. theta energy: -36.074
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: 1, replica: 5
=====================================
Write number: 208
Temperature: 0.900000
Total energy: -812.980669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.980669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.435745 (E_RNA)
where:
Base-Base interactions energy: -563.326
where: short stacking energy: -242.821
Base-Backbone interact. energy: -0.857
local terms energy: -250.252649
where:
bonds (distance) C4'-P energy: -47.447
bonds (distance) P-C4' energy: -55.312
flat angles C4'-P-C4' energy: -52.931
flat angles P-C4'-P energy: -33.977
tors. eta vs tors. theta energy: -60.586
Dist. restrs. and SS energy: 1.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 208
Temperature: 0.964286
Total energy: -778.832763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.832763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.414489 (E_RNA)
where:
Base-Base interactions energy: -543.195
where: short stacking energy: -233.212
Base-Backbone interact. energy: 0.573
local terms energy: -237.792027
where:
bonds (distance) C4'-P energy: -43.988
bonds (distance) P-C4' energy: -40.522
flat angles C4'-P-C4' energy: -54.419
flat angles P-C4'-P energy: -36.847
tors. eta vs tors. theta energy: -62.016
Dist. restrs. and SS energy: 1.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 208
Temperature: 1.028571
Total energy: -748.879268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.879268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -754.722722 (E_RNA)
where:
Base-Base interactions energy: -526.048
where: short stacking energy: -213.324
Base-Backbone interact. energy: -0.518
local terms energy: -228.157032
where:
bonds (distance) C4'-P energy: -50.907
bonds (distance) P-C4' energy: -36.159
flat angles C4'-P-C4' energy: -49.976
flat angles P-C4'-P energy: -36.827
tors. eta vs tors. theta energy: -54.288
Dist. restrs. and SS energy: 5.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 208
Temperature: 1.092857
Total energy: -688.173580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.173580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.364788 (E_RNA)
where:
Base-Base interactions energy: -477.080
where: short stacking energy: -199.643
Base-Backbone interact. energy: -0.497
local terms energy: -211.787899
where:
bonds (distance) C4'-P energy: -41.053
bonds (distance) P-C4' energy: -36.556
flat angles C4'-P-C4' energy: -48.875
flat angles P-C4'-P energy: -27.029
tors. eta vs tors. theta energy: -58.276
Dist. restrs. and SS energy: 1.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 208
Temperature: 1.157143
Total energy: -614.075067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.075067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.705476 (E_RNA)
where:
Base-Base interactions energy: -427.240
where: short stacking energy: -188.421
Base-Backbone interact. energy: 1.352
local terms energy: -188.818012
where:
bonds (distance) C4'-P energy: -33.405
bonds (distance) P-C4' energy: -38.967
flat angles C4'-P-C4' energy: -41.905
flat angles P-C4'-P energy: -27.304
tors. eta vs tors. theta energy: -47.237
Dist. restrs. and SS energy: 0.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 208
Temperature: 1.221429
Total energy: -566.139874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.139874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.462437 (E_RNA)
where:
Base-Base interactions energy: -386.975
where: short stacking energy: -171.790
Base-Backbone interact. energy: -0.375
local terms energy: -180.112481
where:
bonds (distance) C4'-P energy: -43.252
bonds (distance) P-C4' energy: -28.432
flat angles C4'-P-C4' energy: -50.709
flat angles P-C4'-P energy: -20.022
tors. eta vs tors. theta energy: -37.697
Dist. restrs. and SS energy: 1.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 208
Temperature: 1.285714
Total energy: -573.887435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.887435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.339863 (E_RNA)
where:
Base-Base interactions energy: -386.575
where: short stacking energy: -168.351
Base-Backbone interact. energy: 2.283
local terms energy: -190.048617
where:
bonds (distance) C4'-P energy: -38.074
bonds (distance) P-C4' energy: -42.769
flat angles C4'-P-C4' energy: -43.679
flat angles P-C4'-P energy: -27.581
tors. eta vs tors. theta energy: -37.944
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 208
Temperature: 1.350000
Total energy: -530.502147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.502147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.030867 (E_RNA)
where:
Base-Base interactions energy: -379.208
where: short stacking energy: -146.582
Base-Backbone interact. energy: -1.175
local terms energy: -150.648581
where:
bonds (distance) C4'-P energy: -33.201
bonds (distance) P-C4' energy: -34.461
flat angles C4'-P-C4' energy: -47.296
flat angles P-C4'-P energy: -13.071
tors. eta vs tors. theta energy: -22.620
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: 5
=====================================
Write number: 209
Temperature: 0.900000
Total energy: -810.394273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.394273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.327463 (E_RNA)
where:
Base-Base interactions energy: -568.896
where: short stacking energy: -246.242
Base-Backbone interact. energy: -0.625
local terms energy: -242.805738
where:
bonds (distance) C4'-P energy: -46.135
bonds (distance) P-C4' energy: -42.233
flat angles C4'-P-C4' energy: -51.577
flat angles P-C4'-P energy: -39.362
tors. eta vs tors. theta energy: -63.499
Dist. restrs. and SS energy: 1.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 209
Temperature: 0.964286
Total energy: -755.056514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.056514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.621475 (E_RNA)
where:
Base-Base interactions energy: -535.831
where: short stacking energy: -225.839
Base-Backbone interact. energy: -2.194
local terms energy: -221.595870
where:
bonds (distance) C4'-P energy: -45.643
bonds (distance) P-C4' energy: -44.057
flat angles C4'-P-C4' energy: -45.931
flat angles P-C4'-P energy: -34.224
tors. eta vs tors. theta energy: -51.741
Dist. restrs. and SS energy: 4.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 209
Temperature: 1.028571
Total energy: -770.890060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.890060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.325050 (E_RNA)
where:
Base-Base interactions energy: -537.220
where: short stacking energy: -230.898
Base-Backbone interact. energy: -2.017
local terms energy: -234.088085
where:
bonds (distance) C4'-P energy: -46.570
bonds (distance) P-C4' energy: -42.466
flat angles C4'-P-C4' energy: -51.859
flat angles P-C4'-P energy: -34.968
tors. eta vs tors. theta energy: -58.224
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: 4, replica: 1
=====================================
Write number: 209
Temperature: 1.092857
Total energy: -676.239682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.239682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.773913 (E_RNA)
where:
Base-Base interactions energy: -461.698
where: short stacking energy: -194.905
Base-Backbone interact. energy: -1.075
local terms energy: -214.001391
where:
bonds (distance) C4'-P energy: -40.166
bonds (distance) P-C4' energy: -47.825
flat angles C4'-P-C4' energy: -46.137
flat angles P-C4'-P energy: -26.917
tors. eta vs tors. theta energy: -52.956
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: 8
=====================================
Write number: 209
Temperature: 1.157143
Total energy: -607.492245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.492245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.778616 (E_RNA)
where:
Base-Base interactions energy: -415.145
where: short stacking energy: -187.611
Base-Backbone interact. energy: -0.654
local terms energy: -192.979065
where:
bonds (distance) C4'-P energy: -36.562
bonds (distance) P-C4' energy: -41.367
flat angles C4'-P-C4' energy: -48.150
flat angles P-C4'-P energy: -28.993
tors. eta vs tors. theta energy: -37.907
Dist. restrs. and SS energy: 1.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 209
Temperature: 1.221429
Total energy: -615.642542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.642542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.486388 (E_RNA)
where:
Base-Base interactions energy: -425.562
where: short stacking energy: -176.828
Base-Backbone interact. energy: -1.042
local terms energy: -189.882281
where:
bonds (distance) C4'-P energy: -43.438
bonds (distance) P-C4' energy: -39.637
flat angles C4'-P-C4' energy: -36.329
flat angles P-C4'-P energy: -27.238
tors. eta vs tors. theta energy: -43.242
Dist. restrs. and SS energy: 0.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 209
Temperature: 1.285714
Total energy: -576.022166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.022166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.437035 (E_RNA)
where:
Base-Base interactions energy: -404.992
where: short stacking energy: -169.875
Base-Backbone interact. energy: 1.147
local terms energy: -174.591876
where:
bonds (distance) C4'-P energy: -35.960
bonds (distance) P-C4' energy: -43.874
flat angles C4'-P-C4' energy: -36.252
flat angles P-C4'-P energy: -22.635
tors. eta vs tors. theta energy: -35.872
Dist. restrs. and SS energy: 2.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 209
Temperature: 1.350000
Total energy: -530.179524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.179524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.901085 (E_RNA)
where:
Base-Base interactions energy: -367.444
where: short stacking energy: -162.592
Base-Backbone interact. energy: -1.189
local terms energy: -163.267672
where:
bonds (distance) C4'-P energy: -20.343
bonds (distance) P-C4' energy: -28.403
flat angles C4'-P-C4' energy: -45.092
flat angles P-C4'-P energy: -28.115
tors. eta vs tors. theta energy: -41.315
Dist. restrs. and SS energy: 1.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 210
Temperature: 0.900000
Total energy: -818.746093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.746093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.674295 (E_RNA)
where:
Base-Base interactions energy: -592.031
where: short stacking energy: -255.755
Base-Backbone interact. energy: 0.238
local terms energy: -228.881097
where:
bonds (distance) C4'-P energy: -46.046
bonds (distance) P-C4' energy: -35.674
flat angles C4'-P-C4' energy: -51.903
flat angles P-C4'-P energy: -34.205
tors. eta vs tors. theta energy: -61.054
Dist. restrs. and SS energy: 1.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 210
Temperature: 0.964286
Total energy: -745.805396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.805396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.904563 (E_RNA)
where:
Base-Base interactions energy: -526.765
where: short stacking energy: -217.547
Base-Backbone interact. energy: -1.258
local terms energy: -221.880862
where:
bonds (distance) C4'-P energy: -45.249
bonds (distance) P-C4' energy: -41.684
flat angles C4'-P-C4' energy: -45.801
flat angles P-C4'-P energy: -34.701
tors. eta vs tors. theta energy: -54.445
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: 3, replica: 4
=====================================
Write number: 210
Temperature: 1.028571
Total energy: -774.852214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.852214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.262514 (E_RNA)
where:
Base-Base interactions energy: -557.318
where: short stacking energy: -250.100
Base-Backbone interact. energy: 0.708
local terms energy: -221.652549
where:
bonds (distance) C4'-P energy: -39.940
bonds (distance) P-C4' energy: -45.914
flat angles C4'-P-C4' energy: -47.337
flat angles P-C4'-P energy: -26.178
tors. eta vs tors. theta energy: -62.283
Dist. restrs. and SS energy: 3.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 210
Temperature: 1.092857
Total energy: -684.426342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.426342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.902715 (E_RNA)
where:
Base-Base interactions energy: -480.348
where: short stacking energy: -200.630
Base-Backbone interact. energy: -0.737
local terms energy: -203.818080
where:
bonds (distance) C4'-P energy: -38.173
bonds (distance) P-C4' energy: -47.288
flat angles C4'-P-C4' energy: -41.826
flat angles P-C4'-P energy: -30.863
tors. eta vs tors. theta energy: -45.668
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 210
Temperature: 1.157143
Total energy: -647.915949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.915949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.439323 (E_RNA)
where:
Base-Base interactions energy: -456.925
where: short stacking energy: -202.560
Base-Backbone interact. energy: -0.184
local terms energy: -192.329934
where:
bonds (distance) C4'-P energy: -40.672
bonds (distance) P-C4' energy: -39.410
flat angles C4'-P-C4' energy: -39.662
flat angles P-C4'-P energy: -23.473
tors. eta vs tors. theta energy: -49.112
Dist. restrs. and SS energy: 1.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 210
Temperature: 1.221429
Total energy: -605.633007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.633007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.491434 (E_RNA)
where:
Base-Base interactions energy: -424.509
where: short stacking energy: -164.845
Base-Backbone interact. energy: 0.843
local terms energy: -182.824816
where:
bonds (distance) C4'-P energy: -44.293
bonds (distance) P-C4' energy: -36.174
flat angles C4'-P-C4' energy: -42.145
flat angles P-C4'-P energy: -22.822
tors. eta vs tors. theta energy: -37.391
Dist. restrs. and SS energy: 0.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 210
Temperature: 1.285714
Total energy: -527.500313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.500313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.629883 (E_RNA)
where:
Base-Base interactions energy: -364.058
where: short stacking energy: -147.472
Base-Backbone interact. energy: -0.218
local terms energy: -164.354384
where:
bonds (distance) C4'-P energy: -46.397
bonds (distance) P-C4' energy: -39.682
flat angles C4'-P-C4' energy: -25.584
flat angles P-C4'-P energy: -24.037
tors. eta vs tors. theta energy: -28.654
Dist. restrs. and SS energy: 1.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 210
Temperature: 1.350000
Total energy: -500.425025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.425025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.351849 (E_RNA)
where:
Base-Base interactions energy: -364.323
where: short stacking energy: -136.859
Base-Backbone interact. energy: -0.718
local terms energy: -137.310750
where:
bonds (distance) C4'-P energy: -37.672
bonds (distance) P-C4' energy: -29.040
flat angles C4'-P-C4' energy: -33.169
flat angles P-C4'-P energy: -17.821
tors. eta vs tors. theta energy: -19.609
Dist. restrs. and SS energy: 1.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 211
Temperature: 0.900000
Total energy: -817.920784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.920784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.992639 (E_RNA)
where:
Base-Base interactions energy: -572.058
where: short stacking energy: -238.542
Base-Backbone interact. energy: 1.008
local terms energy: -248.943085
where:
bonds (distance) C4'-P energy: -44.996
bonds (distance) P-C4' energy: -50.642
flat angles C4'-P-C4' energy: -52.836
flat angles P-C4'-P energy: -36.232
tors. eta vs tors. theta energy: -64.237
Dist. restrs. and SS energy: 2.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 211
Temperature: 0.964286
Total energy: -775.213020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.213020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.876766 (E_RNA)
where:
Base-Base interactions energy: -547.024
where: short stacking energy: -228.744
Base-Backbone interact. energy: -1.379
local terms energy: -227.473043
where:
bonds (distance) C4'-P energy: -52.060
bonds (distance) P-C4' energy: -37.075
flat angles C4'-P-C4' energy: -50.949
flat angles P-C4'-P energy: -30.031
tors. eta vs tors. theta energy: -57.357
Dist. restrs. and SS energy: 0.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 211
Temperature: 1.028571
Total energy: -754.348770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.348770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.886376 (E_RNA)
where:
Base-Base interactions energy: -538.478
where: short stacking energy: -240.372
Base-Backbone interact. energy: -0.195
local terms energy: -220.212898
where:
bonds (distance) C4'-P energy: -42.003
bonds (distance) P-C4' energy: -37.315
flat angles C4'-P-C4' energy: -52.376
flat angles P-C4'-P energy: -32.166
tors. eta vs tors. theta energy: -56.353
Dist. restrs. and SS energy: 4.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 211
Temperature: 1.092857
Total energy: -649.716246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.716246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.757266 (E_RNA)
where:
Base-Base interactions energy: -445.912
where: short stacking energy: -193.053
Base-Backbone interact. energy: -0.304
local terms energy: -205.541233
where:
bonds (distance) C4'-P energy: -35.774
bonds (distance) P-C4' energy: -48.818
flat angles C4'-P-C4' energy: -40.904
flat angles P-C4'-P energy: -30.420
tors. eta vs tors. theta energy: -49.625
Dist. restrs. and SS energy: 2.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 211
Temperature: 1.157143
Total energy: -655.551999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.551999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.389008 (E_RNA)
where:
Base-Base interactions energy: -451.333
where: short stacking energy: -187.537
Base-Backbone interact. energy: -1.074
local terms energy: -203.981640
where:
bonds (distance) C4'-P energy: -41.143
bonds (distance) P-C4' energy: -40.150
flat angles C4'-P-C4' energy: -36.878
flat angles P-C4'-P energy: -36.914
tors. eta vs tors. theta energy: -48.897
Dist. restrs. and SS energy: 0.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 211
Temperature: 1.221429
Total energy: -629.085658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.085658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.359687 (E_RNA)
where:
Base-Base interactions energy: -443.594
where: short stacking energy: -198.074
Base-Backbone interact. energy: -2.230
local terms energy: -183.536402
where:
bonds (distance) C4'-P energy: -26.570
bonds (distance) P-C4' energy: -33.569
flat angles C4'-P-C4' energy: -47.843
flat angles P-C4'-P energy: -27.106
tors. eta vs tors. theta energy: -48.449
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: 7
=====================================
Write number: 211
Temperature: 1.285714
Total energy: -557.288479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.288479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.030230 (E_RNA)
where:
Base-Base interactions energy: -376.843
where: short stacking energy: -162.055
Base-Backbone interact. energy: -2.091
local terms energy: -179.096631
where:
bonds (distance) C4'-P energy: -28.027
bonds (distance) P-C4' energy: -35.853
flat angles C4'-P-C4' energy: -44.953
flat angles P-C4'-P energy: -37.332
tors. eta vs tors. theta energy: -32.932
Dist. restrs. and SS energy: 0.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 211
Temperature: 1.350000
Total energy: -563.574794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.574794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.244788 (E_RNA)
where:
Base-Base interactions energy: -390.975
where: short stacking energy: -169.156
Base-Backbone interact. energy: -1.301
local terms energy: -172.363285
where:
bonds (distance) C4'-P energy: -31.347
bonds (distance) P-C4' energy: -36.299
flat angles C4'-P-C4' energy: -46.993
flat angles P-C4'-P energy: -24.796
tors. eta vs tors. theta energy: -32.928
Dist. restrs. and SS energy: 0.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 212
Temperature: 0.900000
Total energy: -811.973799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.973799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.553408 (E_RNA)
where:
Base-Base interactions energy: -574.628
where: short stacking energy: -247.448
Base-Backbone interact. energy: -0.050
local terms energy: -238.875361
where:
bonds (distance) C4'-P energy: -53.412
bonds (distance) P-C4' energy: -45.926
flat angles C4'-P-C4' energy: -42.886
flat angles P-C4'-P energy: -40.180
tors. eta vs tors. theta energy: -56.471
Dist. restrs. and SS energy: 1.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 212
Temperature: 0.964286
Total energy: -784.519485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.519485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.254222 (E_RNA)
where:
Base-Base interactions energy: -557.362
where: short stacking energy: -235.477
Base-Backbone interact. energy: -0.057
local terms energy: -228.834976
where:
bonds (distance) C4'-P energy: -42.882
bonds (distance) P-C4' energy: -39.464
flat angles C4'-P-C4' energy: -52.863
flat angles P-C4'-P energy: -31.553
tors. eta vs tors. theta energy: -62.074
Dist. restrs. and SS energy: 1.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 212
Temperature: 1.028571
Total energy: -754.565826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.565826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.555637 (E_RNA)
where:
Base-Base interactions energy: -531.874
where: short stacking energy: -221.560
Base-Backbone interact. energy: -0.938
local terms energy: -228.743586
where:
bonds (distance) C4'-P energy: -50.487
bonds (distance) P-C4' energy: -44.693
flat angles C4'-P-C4' energy: -51.193
flat angles P-C4'-P energy: -24.986
tors. eta vs tors. theta energy: -57.385
Dist. restrs. and SS energy: 6.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 212
Temperature: 1.092857
Total energy: -671.917238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.917238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.718892 (E_RNA)
where:
Base-Base interactions energy: -474.218
where: short stacking energy: -206.069
Base-Backbone interact. energy: 1.081
local terms energy: -200.581952
where:
bonds (distance) C4'-P energy: -44.159
bonds (distance) P-C4' energy: -41.555
flat angles C4'-P-C4' energy: -42.592
flat angles P-C4'-P energy: -29.348
tors. eta vs tors. theta energy: -42.929
Dist. restrs. and SS energy: 1.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 212
Temperature: 1.157143
Total energy: -656.643242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.643242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.490426 (E_RNA)
where:
Base-Base interactions energy: -450.757
where: short stacking energy: -199.129
Base-Backbone interact. energy: -0.506
local terms energy: -206.227359
where:
bonds (distance) C4'-P energy: -32.712
bonds (distance) P-C4' energy: -45.769
flat angles C4'-P-C4' energy: -44.580
flat angles P-C4'-P energy: -25.468
tors. eta vs tors. theta energy: -57.698
Dist. restrs. and SS energy: 0.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 212
Temperature: 1.221429
Total energy: -615.320802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.320802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.098871 (E_RNA)
where:
Base-Base interactions energy: -410.568
where: short stacking energy: -167.038
Base-Backbone interact. energy: -1.041
local terms energy: -204.490031
where:
bonds (distance) C4'-P energy: -39.874
bonds (distance) P-C4' energy: -49.420
flat angles C4'-P-C4' energy: -48.446
flat angles P-C4'-P energy: -23.480
tors. eta vs tors. theta energy: -43.270
Dist. restrs. and SS energy: 0.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 212
Temperature: 1.285714
Total energy: -580.926229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.926229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.404278 (E_RNA)
where:
Base-Base interactions energy: -387.932
where: short stacking energy: -153.241
Base-Backbone interact. energy: -0.820
local terms energy: -192.652400
where:
bonds (distance) C4'-P energy: -44.651
bonds (distance) P-C4' energy: -44.488
flat angles C4'-P-C4' energy: -37.368
flat angles P-C4'-P energy: -22.593
tors. eta vs tors. theta energy: -43.552
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 212
Temperature: 1.350000
Total energy: -549.682995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.682995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.900140 (E_RNA)
where:
Base-Base interactions energy: -364.131
where: short stacking energy: -150.473
Base-Backbone interact. energy: -1.887
local terms energy: -184.882340
where:
bonds (distance) C4'-P energy: -39.058
bonds (distance) P-C4' energy: -45.111
flat angles C4'-P-C4' energy: -39.788
flat angles P-C4'-P energy: -24.587
tors. eta vs tors. theta energy: -36.339
Dist. restrs. and SS energy: 1.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 213
Temperature: 0.900000
Total energy: -816.163545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.163545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.323789 (E_RNA)
where:
Base-Base interactions energy: -586.857
where: short stacking energy: -248.807
Base-Backbone interact. energy: -1.117
local terms energy: -229.349281
where:
bonds (distance) C4'-P energy: -39.288
bonds (distance) P-C4' energy: -49.150
flat angles C4'-P-C4' energy: -52.737
flat angles P-C4'-P energy: -27.331
tors. eta vs tors. theta energy: -60.842
Dist. restrs. and SS energy: 1.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 213
Temperature: 0.964286
Total energy: -795.102115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.102115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.230958 (E_RNA)
where:
Base-Base interactions energy: -571.214
where: short stacking energy: -248.275
Base-Backbone interact. energy: -0.908
local terms energy: -225.109170
where:
bonds (distance) C4'-P energy: -44.050
bonds (distance) P-C4' energy: -29.342
flat angles C4'-P-C4' energy: -54.597
flat angles P-C4'-P energy: -31.654
tors. eta vs tors. theta energy: -65.466
Dist. restrs. and SS energy: 2.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 213
Temperature: 1.028571
Total energy: -758.979542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.979542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.650869 (E_RNA)
where:
Base-Base interactions energy: -553.570
where: short stacking energy: -228.278
Base-Backbone interact. energy: -0.640
local terms energy: -211.440771
where:
bonds (distance) C4'-P energy: -45.684
bonds (distance) P-C4' energy: -39.147
flat angles C4'-P-C4' energy: -39.167
flat angles P-C4'-P energy: -27.448
tors. eta vs tors. theta energy: -59.995
Dist. restrs. and SS energy: 6.671 (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: 213
Temperature: 1.092857
Total energy: -684.375770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.375770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.009324 (E_RNA)
where:
Base-Base interactions energy: -470.017
where: short stacking energy: -210.703
Base-Backbone interact. energy: -0.321
local terms energy: -214.671374
where:
bonds (distance) C4'-P energy: -36.374
bonds (distance) P-C4' energy: -45.243
flat angles C4'-P-C4' energy: -47.644
flat angles P-C4'-P energy: -30.125
tors. eta vs tors. theta energy: -55.285
Dist. restrs. and SS energy: 0.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 213
Temperature: 1.157143
Total energy: -669.218821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.218821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.626208 (E_RNA)
where:
Base-Base interactions energy: -480.294
where: short stacking energy: -207.780
Base-Backbone interact. energy: -0.765
local terms energy: -188.567589
where:
bonds (distance) C4'-P energy: -36.137
bonds (distance) P-C4' energy: -34.493
flat angles C4'-P-C4' energy: -42.059
flat angles P-C4'-P energy: -31.172
tors. eta vs tors. theta energy: -44.708
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: 6, replica: 1
=====================================
Write number: 213
Temperature: 1.221429
Total energy: -621.432530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.432530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.103942 (E_RNA)
where:
Base-Base interactions energy: -437.645
where: short stacking energy: -182.863
Base-Backbone interact. energy: -0.403
local terms energy: -184.055872
where:
bonds (distance) C4'-P energy: -26.294
bonds (distance) P-C4' energy: -43.040
flat angles C4'-P-C4' energy: -48.291
flat angles P-C4'-P energy: -21.910
tors. eta vs tors. theta energy: -44.521
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: 6
=====================================
Write number: 213
Temperature: 1.285714
Total energy: -579.876081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.876081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.401935 (E_RNA)
where:
Base-Base interactions energy: -393.803
where: short stacking energy: -154.131
Base-Backbone interact. energy: -1.428
local terms energy: -185.171099
where:
bonds (distance) C4'-P energy: -35.528
bonds (distance) P-C4' energy: -49.699
flat angles C4'-P-C4' energy: -36.596
flat angles P-C4'-P energy: -28.098
tors. eta vs tors. theta energy: -35.249
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: 8, replica: 7
=====================================
Write number: 213
Temperature: 1.350000
Total energy: -532.586330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.586330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.447251 (E_RNA)
where:
Base-Base interactions energy: -362.545
where: short stacking energy: -140.018
Base-Backbone interact. energy: -0.249
local terms energy: -170.653509
where:
bonds (distance) C4'-P energy: -32.639
bonds (distance) P-C4' energy: -46.845
flat angles C4'-P-C4' energy: -37.572
flat angles P-C4'-P energy: -16.805
tors. eta vs tors. theta energy: -36.793
Dist. restrs. and SS energy: 0.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 214
Temperature: 0.900000
Total energy: -813.226861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.226861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.678117 (E_RNA)
where:
Base-Base interactions energy: -566.084
where: short stacking energy: -243.618
Base-Backbone interact. energy: -0.463
local terms energy: -248.131009
where:
bonds (distance) C4'-P energy: -48.709
bonds (distance) P-C4' energy: -46.811
flat angles C4'-P-C4' energy: -51.061
flat angles P-C4'-P energy: -42.500
tors. eta vs tors. theta energy: -59.050
Dist. restrs. and SS energy: 1.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 214
Temperature: 0.964286
Total energy: -787.592149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.592149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.377565 (E_RNA)
where:
Base-Base interactions energy: -558.636
where: short stacking energy: -219.413
Base-Backbone interact. energy: -0.939
local terms energy: -228.802247
where:
bonds (distance) C4'-P energy: -43.616
bonds (distance) P-C4' energy: -45.791
flat angles C4'-P-C4' energy: -47.855
flat angles P-C4'-P energy: -28.417
tors. eta vs tors. theta energy: -63.123
Dist. restrs. and SS energy: 0.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 214
Temperature: 1.028571
Total energy: -764.663629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.663629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.874482 (E_RNA)
where:
Base-Base interactions energy: -543.414
where: short stacking energy: -223.223
Base-Backbone interact. energy: -0.772
local terms energy: -227.688579
where:
bonds (distance) C4'-P energy: -35.948
bonds (distance) P-C4' energy: -47.156
flat angles C4'-P-C4' energy: -44.975
flat angles P-C4'-P energy: -35.592
tors. eta vs tors. theta energy: -64.017
Dist. restrs. and SS energy: 7.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 214
Temperature: 1.092857
Total energy: -690.257312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.257312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.814342 (E_RNA)
where:
Base-Base interactions energy: -462.447
where: short stacking energy: -192.237
Base-Backbone interact. energy: -0.469
local terms energy: -228.897902
where:
bonds (distance) C4'-P energy: -46.480
bonds (distance) P-C4' energy: -45.644
flat angles C4'-P-C4' energy: -50.530
flat angles P-C4'-P energy: -34.387
tors. eta vs tors. theta energy: -51.857
Dist. restrs. and SS energy: 1.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 214
Temperature: 1.157143
Total energy: -654.941894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.941894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.655881 (E_RNA)
where:
Base-Base interactions energy: -462.453
where: short stacking energy: -187.478
Base-Backbone interact. energy: -0.948
local terms energy: -192.255115
where:
bonds (distance) C4'-P energy: -38.939
bonds (distance) P-C4' energy: -40.290
flat angles C4'-P-C4' energy: -37.802
flat angles P-C4'-P energy: -29.980
tors. eta vs tors. theta energy: -45.243
Dist. restrs. and SS energy: 0.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 214
Temperature: 1.221429
Total energy: -598.053391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.053391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.098119 (E_RNA)
where:
Base-Base interactions energy: -406.650
where: short stacking energy: -173.714
Base-Backbone interact. energy: -1.611
local terms energy: -190.836466
where:
bonds (distance) C4'-P energy: -39.445
bonds (distance) P-C4' energy: -41.302
flat angles C4'-P-C4' energy: -38.983
flat angles P-C4'-P energy: -28.243
tors. eta vs tors. theta energy: -42.863
Dist. restrs. and SS energy: 1.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 214
Temperature: 1.285714
Total energy: -591.420874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.420874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.147499 (E_RNA)
where:
Base-Base interactions energy: -411.856
where: short stacking energy: -170.979
Base-Backbone interact. energy: -0.492
local terms energy: -180.799080
where:
bonds (distance) C4'-P energy: -26.398
bonds (distance) P-C4' energy: -37.359
flat angles C4'-P-C4' energy: -47.498
flat angles P-C4'-P energy: -26.550
tors. eta vs tors. theta energy: -42.994
Dist. restrs. and SS energy: 1.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 214
Temperature: 1.350000
Total energy: -547.394827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.394827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.911198 (E_RNA)
where:
Base-Base interactions energy: -372.547
where: short stacking energy: -167.723
Base-Backbone interact. energy: -1.457
local terms energy: -173.907070
where:
bonds (distance) C4'-P energy: -29.882
bonds (distance) P-C4' energy: -36.390
flat angles C4'-P-C4' energy: -38.343
flat angles P-C4'-P energy: -24.970
tors. eta vs tors. theta energy: -44.322
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: 1, replica: 5
=====================================
Write number: 215
Temperature: 0.900000
Total energy: -816.034118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.034118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.759944 (E_RNA)
where:
Base-Base interactions energy: -581.664
where: short stacking energy: -245.096
Base-Backbone interact. energy: 0.004
local terms energy: -236.099628
where:
bonds (distance) C4'-P energy: -38.521
bonds (distance) P-C4' energy: -55.962
flat angles C4'-P-C4' energy: -55.826
flat angles P-C4'-P energy: -28.005
tors. eta vs tors. theta energy: -57.786
Dist. restrs. and SS energy: 1.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 215
Temperature: 0.964286
Total energy: -769.666159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.666159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.594988 (E_RNA)
where:
Base-Base interactions energy: -545.659
where: short stacking energy: -223.883
Base-Backbone interact. energy: -0.381
local terms energy: -225.554322
where:
bonds (distance) C4'-P energy: -40.186
bonds (distance) P-C4' energy: -47.386
flat angles C4'-P-C4' energy: -45.715
flat angles P-C4'-P energy: -34.041
tors. eta vs tors. theta energy: -58.227
Dist. restrs. and SS energy: 1.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 215
Temperature: 1.028571
Total energy: -744.669698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -744.669698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -750.733182 (E_RNA)
where:
Base-Base interactions energy: -527.879
where: short stacking energy: -220.260
Base-Backbone interact. energy: -0.413
local terms energy: -222.441223
where:
bonds (distance) C4'-P energy: -39.646
bonds (distance) P-C4' energy: -46.657
flat angles C4'-P-C4' energy: -52.852
flat angles P-C4'-P energy: -32.349
tors. eta vs tors. theta energy: -50.937
Dist. restrs. and SS energy: 6.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 215
Temperature: 1.092857
Total energy: -694.225607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.225607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.823496 (E_RNA)
where:
Base-Base interactions energy: -474.041
where: short stacking energy: -214.020
Base-Backbone interact. energy: 0.140
local terms energy: -220.922323
where:
bonds (distance) C4'-P energy: -38.018
bonds (distance) P-C4' energy: -46.685
flat angles C4'-P-C4' energy: -47.472
flat angles P-C4'-P energy: -34.109
tors. eta vs tors. theta energy: -54.637
Dist. restrs. and SS energy: 0.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 215
Temperature: 1.157143
Total energy: -672.382465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.382465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.031211 (E_RNA)
where:
Base-Base interactions energy: -478.749
where: short stacking energy: -182.367
Base-Backbone interact. energy: -1.029
local terms energy: -193.253119
where:
bonds (distance) C4'-P energy: -42.640
bonds (distance) P-C4' energy: -40.924
flat angles C4'-P-C4' energy: -33.420
flat angles P-C4'-P energy: -30.987
tors. eta vs tors. theta energy: -45.282
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 215
Temperature: 1.221429
Total energy: -611.434124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.434124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.104881 (E_RNA)
where:
Base-Base interactions energy: -428.264
where: short stacking energy: -192.377
Base-Backbone interact. energy: 2.178
local terms energy: -186.018670
where:
bonds (distance) C4'-P energy: -41.310
bonds (distance) P-C4' energy: -32.121
flat angles C4'-P-C4' energy: -39.503
flat angles P-C4'-P energy: -28.986
tors. eta vs tors. theta energy: -44.099
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: 1
=====================================
Write number: 215
Temperature: 1.285714
Total energy: -554.969974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.969974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.703693 (E_RNA)
where:
Base-Base interactions energy: -403.905
where: short stacking energy: -183.357
Base-Backbone interact. energy: 1.452
local terms energy: -153.251377
where:
bonds (distance) C4'-P energy: -17.068
bonds (distance) P-C4' energy: -37.555
flat angles C4'-P-C4' energy: -44.633
flat angles P-C4'-P energy: -15.606
tors. eta vs tors. theta energy: -38.389
Dist. restrs. and SS energy: 0.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 215
Temperature: 1.350000
Total energy: -547.514453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.514453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.481543 (E_RNA)
where:
Base-Base interactions energy: -367.008
where: short stacking energy: -157.000
Base-Backbone interact. energy: 0.273
local terms energy: -185.746353
where:
bonds (distance) C4'-P energy: -37.227
bonds (distance) P-C4' energy: -37.222
flat angles C4'-P-C4' energy: -51.380
flat angles P-C4'-P energy: -22.352
tors. eta vs tors. theta energy: -37.564
Dist. restrs. and SS energy: 4.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 216
Temperature: 0.900000
Total energy: -805.032287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.032287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.081222 (E_RNA)
where:
Base-Base interactions energy: -560.149
where: short stacking energy: -234.904
Base-Backbone interact. energy: -0.000
local terms energy: -245.931515
where:
bonds (distance) C4'-P energy: -48.333
bonds (distance) P-C4' energy: -46.070
flat angles C4'-P-C4' energy: -54.312
flat angles P-C4'-P energy: -37.557
tors. eta vs tors. theta energy: -59.659
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: 2, replica: 4
=====================================
Write number: 216
Temperature: 0.964286
Total energy: -784.455457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.455457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.987662 (E_RNA)
where:
Base-Base interactions energy: -549.068
where: short stacking energy: -222.194
Base-Backbone interact. energy: 1.986
local terms energy: -238.905901
where:
bonds (distance) C4'-P energy: -44.767
bonds (distance) P-C4' energy: -50.337
flat angles C4'-P-C4' energy: -51.753
flat angles P-C4'-P energy: -36.705
tors. eta vs tors. theta energy: -55.344
Dist. restrs. and SS energy: 1.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 216
Temperature: 1.028571
Total energy: -747.317901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.317901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.681520 (E_RNA)
where:
Base-Base interactions energy: -511.845
where: short stacking energy: -221.244
Base-Backbone interact. energy: -1.312
local terms energy: -239.524549
where:
bonds (distance) C4'-P energy: -45.029
bonds (distance) P-C4' energy: -42.041
flat angles C4'-P-C4' energy: -52.767
flat angles P-C4'-P energy: -40.089
tors. eta vs tors. theta energy: -59.599
Dist. restrs. and SS energy: 5.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 216
Temperature: 1.092857
Total energy: -687.906672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.906672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.054113 (E_RNA)
where:
Base-Base interactions energy: -463.513
where: short stacking energy: -220.006
Base-Backbone interact. energy: -0.512
local terms energy: -225.029826
where:
bonds (distance) C4'-P energy: -35.809
bonds (distance) P-C4' energy: -54.683
flat angles C4'-P-C4' energy: -48.337
flat angles P-C4'-P energy: -29.735
tors. eta vs tors. theta energy: -56.465
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: 8
=====================================
Write number: 216
Temperature: 1.157143
Total energy: -653.714252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.714252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.987677 (E_RNA)
where:
Base-Base interactions energy: -461.231
where: short stacking energy: -178.075
Base-Backbone interact. energy: -1.775
local terms energy: -190.981524
where:
bonds (distance) C4'-P energy: -47.339
bonds (distance) P-C4' energy: -36.118
flat angles C4'-P-C4' energy: -42.211
flat angles P-C4'-P energy: -26.374
tors. eta vs tors. theta energy: -38.939
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: 6
=====================================
Write number: 216
Temperature: 1.221429
Total energy: -596.627517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.627517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.314819 (E_RNA)
where:
Base-Base interactions energy: -413.554
where: short stacking energy: -170.788
Base-Backbone interact. energy: 0.115
local terms energy: -184.875322
where:
bonds (distance) C4'-P energy: -37.107
bonds (distance) P-C4' energy: -42.405
flat angles C4'-P-C4' energy: -39.371
flat angles P-C4'-P energy: -27.197
tors. eta vs tors. theta energy: -38.796
Dist. restrs. and SS energy: 1.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 216
Temperature: 1.285714
Total energy: -576.016786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.016786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.642014 (E_RNA)
where:
Base-Base interactions energy: -388.295
where: short stacking energy: -167.628
Base-Backbone interact. energy: -0.295
local terms energy: -189.052327
where:
bonds (distance) C4'-P energy: -41.220
bonds (distance) P-C4' energy: -40.420
flat angles C4'-P-C4' energy: -41.752
flat angles P-C4'-P energy: -28.167
tors. eta vs tors. theta energy: -37.494
Dist. restrs. and SS energy: 1.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 216
Temperature: 1.350000
Total energy: -556.281503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.281503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.845884 (E_RNA)
where:
Base-Base interactions energy: -383.206
where: short stacking energy: -163.377
Base-Backbone interact. energy: -0.384
local terms energy: -173.256801
where:
bonds (distance) C4'-P energy: -39.864
bonds (distance) P-C4' energy: -41.107
flat angles C4'-P-C4' energy: -37.311
flat angles P-C4'-P energy: -20.776
tors. eta vs tors. theta energy: -34.199
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 217
Temperature: 0.900000
Total energy: -812.747834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.747834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.599216 (E_RNA)
where:
Base-Base interactions energy: -568.182
where: short stacking energy: -243.295
Base-Backbone interact. energy: 0.938
local terms energy: -246.355644
where:
bonds (distance) C4'-P energy: -46.243
bonds (distance) P-C4' energy: -46.673
flat angles C4'-P-C4' energy: -54.984
flat angles P-C4'-P energy: -39.871
tors. eta vs tors. theta energy: -58.585
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: 2, replica: 4
=====================================
Write number: 217
Temperature: 0.964286
Total energy: -767.117211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.117211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.409281 (E_RNA)
where:
Base-Base interactions energy: -541.186
where: short stacking energy: -226.708
Base-Backbone interact. energy: -1.105
local terms energy: -226.117306
where:
bonds (distance) C4'-P energy: -48.154
bonds (distance) P-C4' energy: -38.942
flat angles C4'-P-C4' energy: -48.568
flat angles P-C4'-P energy: -29.671
tors. eta vs tors. theta energy: -60.783
Dist. restrs. and SS energy: 1.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 217
Temperature: 1.028571
Total energy: -760.197034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -760.197034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.792430 (E_RNA)
where:
Base-Base interactions energy: -542.844
where: short stacking energy: -236.770
Base-Backbone interact. energy: -0.540
local terms energy: -222.408247
where:
bonds (distance) C4'-P energy: -48.336
bonds (distance) P-C4' energy: -38.705
flat angles C4'-P-C4' energy: -43.579
flat angles P-C4'-P energy: -34.158
tors. eta vs tors. theta energy: -57.631
Dist. restrs. and SS energy: 5.595 (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: 2
=====================================
Write number: 217
Temperature: 1.092857
Total energy: -687.101527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.101527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.488664 (E_RNA)
where:
Base-Base interactions energy: -476.568
where: short stacking energy: -225.848
Base-Backbone interact. energy: -0.458
local terms energy: -210.462522
where:
bonds (distance) C4'-P energy: -39.982
bonds (distance) P-C4' energy: -37.209
flat angles C4'-P-C4' energy: -44.575
flat angles P-C4'-P energy: -28.379
tors. eta vs tors. theta energy: -60.317
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 217
Temperature: 1.157143
Total energy: -659.125676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.125676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.551512 (E_RNA)
where:
Base-Base interactions energy: -478.849
where: short stacking energy: -197.146
Base-Backbone interact. energy: -1.321
local terms energy: -179.381486
where:
bonds (distance) C4'-P energy: -35.671
bonds (distance) P-C4' energy: -35.152
flat angles C4'-P-C4' energy: -41.003
flat angles P-C4'-P energy: -21.346
tors. eta vs tors. theta energy: -46.210
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: 6
=====================================
Write number: 217
Temperature: 1.221429
Total energy: -589.958740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.958740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.022223 (E_RNA)
where:
Base-Base interactions energy: -409.962
where: short stacking energy: -175.976
Base-Backbone interact. energy: -0.276
local terms energy: -180.784310
where:
bonds (distance) C4'-P energy: -35.302
bonds (distance) P-C4' energy: -24.987
flat angles C4'-P-C4' energy: -44.216
flat angles P-C4'-P energy: -33.657
tors. eta vs tors. theta energy: -42.622
Dist. restrs. and SS energy: 1.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 217
Temperature: 1.285714
Total energy: -581.756501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.756501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.052706 (E_RNA)
where:
Base-Base interactions energy: -390.183
where: short stacking energy: -172.954
Base-Backbone interact. energy: -0.719
local terms energy: -191.150749
where:
bonds (distance) C4'-P energy: -43.717
bonds (distance) P-C4' energy: -46.390
flat angles C4'-P-C4' energy: -44.480
flat angles P-C4'-P energy: -15.372
tors. eta vs tors. theta energy: -41.191
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 217
Temperature: 1.350000
Total energy: -557.155648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.155648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.901025 (E_RNA)
where:
Base-Base interactions energy: -374.191
where: short stacking energy: -153.710
Base-Backbone interact. energy: -0.432
local terms energy: -186.277771
where:
bonds (distance) C4'-P energy: -37.522
bonds (distance) P-C4' energy: -36.920
flat angles C4'-P-C4' energy: -43.360
flat angles P-C4'-P energy: -29.862
tors. eta vs tors. theta energy: -38.614
Dist. restrs. and SS energy: 3.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 218
Temperature: 0.900000
Total energy: -815.006397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.006397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.069866 (E_RNA)
where:
Base-Base interactions energy: -560.915
where: short stacking energy: -243.906
Base-Backbone interact. energy: 0.351
local terms energy: -255.505278
where:
bonds (distance) C4'-P energy: -49.889
bonds (distance) P-C4' energy: -48.540
flat angles C4'-P-C4' energy: -56.497
flat angles P-C4'-P energy: -39.569
tors. eta vs tors. theta energy: -61.011
Dist. restrs. and SS energy: 1.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 218
Temperature: 0.964286
Total energy: -780.675524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.675524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.556484 (E_RNA)
where:
Base-Base interactions energy: -546.685
where: short stacking energy: -225.217
Base-Backbone interact. energy: -2.658
local terms energy: -232.213625
where:
bonds (distance) C4'-P energy: -39.291
bonds (distance) P-C4' energy: -45.428
flat angles C4'-P-C4' energy: -49.732
flat angles P-C4'-P energy: -34.477
tors. eta vs tors. theta energy: -63.286
Dist. restrs. and SS energy: 0.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 218
Temperature: 1.028571
Total energy: -719.320021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.320021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.922714 (E_RNA)
where:
Base-Base interactions energy: -498.065
where: short stacking energy: -229.703
Base-Backbone interact. energy: -0.419
local terms energy: -221.438510
where:
bonds (distance) C4'-P energy: -34.026
bonds (distance) P-C4' energy: -54.035
flat angles C4'-P-C4' energy: -43.156
flat angles P-C4'-P energy: -36.374
tors. eta vs tors. theta energy: -53.847
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 218
Temperature: 1.092857
Total energy: -715.042125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.042125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.605111 (E_RNA)
where:
Base-Base interactions energy: -529.844
where: short stacking energy: -225.171
Base-Backbone interact. energy: 2.840
local terms energy: -193.601237
where:
bonds (distance) C4'-P energy: -35.468
bonds (distance) P-C4' energy: -33.394
flat angles C4'-P-C4' energy: -42.617
flat angles P-C4'-P energy: -31.914
tors. eta vs tors. theta energy: -50.209
Dist. restrs. and SS energy: 5.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 218
Temperature: 1.157143
Total energy: -636.906749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.906749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.158486 (E_RNA)
where:
Base-Base interactions energy: -455.374
where: short stacking energy: -178.531
Base-Backbone interact. energy: -0.524
local terms energy: -182.432962
where:
bonds (distance) C4'-P energy: -40.528
bonds (distance) P-C4' energy: -31.212
flat angles C4'-P-C4' energy: -39.558
flat angles P-C4'-P energy: -22.860
tors. eta vs tors. theta energy: -48.275
Dist. restrs. and SS energy: 1.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 218
Temperature: 1.221429
Total energy: -571.949082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.949082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.345874 (E_RNA)
where:
Base-Base interactions energy: -400.320
where: short stacking energy: -154.343
Base-Backbone interact. energy: -1.508
local terms energy: -170.518684
where:
bonds (distance) C4'-P energy: -48.784
bonds (distance) P-C4' energy: -33.646
flat angles C4'-P-C4' energy: -36.887
flat angles P-C4'-P energy: -18.060
tors. eta vs tors. theta energy: -33.142
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: 1
=====================================
Write number: 218
Temperature: 1.285714
Total energy: -584.901683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.901683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.419541 (E_RNA)
where:
Base-Base interactions energy: -419.876
where: short stacking energy: -181.276
Base-Backbone interact. energy: 2.751
local terms energy: -169.295135
where:
bonds (distance) C4'-P energy: -24.303
bonds (distance) P-C4' energy: -32.320
flat angles C4'-P-C4' energy: -42.270
flat angles P-C4'-P energy: -29.953
tors. eta vs tors. theta energy: -40.449
Dist. restrs. and SS energy: 1.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 218
Temperature: 1.350000
Total energy: -548.351476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.351476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.239159 (E_RNA)
where:
Base-Base interactions energy: -376.661
where: short stacking energy: -153.531
Base-Backbone interact. energy: -0.695
local terms energy: -171.883368
where:
bonds (distance) C4'-P energy: -31.786
bonds (distance) P-C4' energy: -35.949
flat angles C4'-P-C4' energy: -46.180
flat angles P-C4'-P energy: -29.690
tors. eta vs tors. theta energy: -28.278
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: 1, replica: 5
=====================================
Write number: 219
Temperature: 0.900000
Total energy: -792.894148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.894148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.179620 (E_RNA)
where:
Base-Base interactions energy: -568.320
where: short stacking energy: -236.718
Base-Backbone interact. energy: -1.117
local terms energy: -224.742969
where:
bonds (distance) C4'-P energy: -33.199
bonds (distance) P-C4' energy: -47.726
flat angles C4'-P-C4' energy: -47.215
flat angles P-C4'-P energy: -38.426
tors. eta vs tors. theta energy: -58.178
Dist. restrs. and SS energy: 1.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 219
Temperature: 0.964286
Total energy: -790.922836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.922836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.536279 (E_RNA)
where:
Base-Base interactions energy: -550.729
where: short stacking energy: -221.983
Base-Backbone interact. energy: -1.789
local terms energy: -240.017520
where:
bonds (distance) C4'-P energy: -43.806
bonds (distance) P-C4' energy: -44.803
flat angles C4'-P-C4' energy: -53.549
flat angles P-C4'-P energy: -37.991
tors. eta vs tors. theta energy: -59.869
Dist. restrs. and SS energy: 1.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 219
Temperature: 1.028571
Total energy: -723.926448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.926448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.773731 (E_RNA)
where:
Base-Base interactions energy: -494.547
where: short stacking energy: -224.935
Base-Backbone interact. energy: 3.513
local terms energy: -233.740164
where:
bonds (distance) C4'-P energy: -44.641
bonds (distance) P-C4' energy: -46.730
flat angles C4'-P-C4' energy: -46.798
flat angles P-C4'-P energy: -39.417
tors. eta vs tors. theta energy: -56.154
Dist. restrs. and SS energy: 0.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 219
Temperature: 1.092857
Total energy: -739.897510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -739.897510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -747.321232 (E_RNA)
where:
Base-Base interactions energy: -526.952
where: short stacking energy: -212.849
Base-Backbone interact. energy: -1.167
local terms energy: -219.201786
where:
bonds (distance) C4'-P energy: -46.921
bonds (distance) P-C4' energy: -40.786
flat angles C4'-P-C4' energy: -54.948
flat angles P-C4'-P energy: -23.896
tors. eta vs tors. theta energy: -52.650
Dist. restrs. and SS energy: 7.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 219
Temperature: 1.157143
Total energy: -637.593558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.593558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.361191 (E_RNA)
where:
Base-Base interactions energy: -472.582
where: short stacking energy: -193.880
Base-Backbone interact. energy: -0.536
local terms energy: -165.243638
where:
bonds (distance) C4'-P energy: -27.023
bonds (distance) P-C4' energy: -27.989
flat angles C4'-P-C4' energy: -38.749
flat angles P-C4'-P energy: -26.357
tors. eta vs tors. theta energy: -45.126
Dist. restrs. and SS energy: 0.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 219
Temperature: 1.221429
Total energy: -578.202744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.202744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.316952 (E_RNA)
where:
Base-Base interactions energy: -398.170
where: short stacking energy: -179.366
Base-Backbone interact. energy: -0.442
local terms energy: -181.705183
where:
bonds (distance) C4'-P energy: -34.553
bonds (distance) P-C4' energy: -42.375
flat angles C4'-P-C4' energy: -43.226
flat angles P-C4'-P energy: -23.208
tors. eta vs tors. theta energy: -38.343
Dist. restrs. and SS energy: 2.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 219
Temperature: 1.285714
Total energy: -567.020971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.020971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.325931 (E_RNA)
where:
Base-Base interactions energy: -393.417
where: short stacking energy: -172.237
Base-Backbone interact. energy: -1.553
local terms energy: -173.355203
where:
bonds (distance) C4'-P energy: -40.288
bonds (distance) P-C4' energy: -31.389
flat angles C4'-P-C4' energy: -43.418
flat angles P-C4'-P energy: -24.091
tors. eta vs tors. theta energy: -34.168
Dist. restrs. and SS energy: 1.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 219
Temperature: 1.350000
Total energy: -531.823885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.823885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.742036 (E_RNA)
where:
Base-Base interactions energy: -361.457
where: short stacking energy: -149.106
Base-Backbone interact. energy: -0.578
local terms energy: -170.706509
where:
bonds (distance) C4'-P energy: -34.637
bonds (distance) P-C4' energy: -32.552
flat angles C4'-P-C4' energy: -43.738
flat angles P-C4'-P energy: -30.022
tors. eta vs tors. theta energy: -29.757
Dist. restrs. and SS energy: 0.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 220
Temperature: 0.900000
Total energy: -834.186410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.186410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.583774 (E_RNA)
where:
Base-Base interactions energy: -585.549
where: short stacking energy: -258.021
Base-Backbone interact. energy: -1.970
local terms energy: -248.065473
where:
bonds (distance) C4'-P energy: -44.238
bonds (distance) P-C4' energy: -46.973
flat angles C4'-P-C4' energy: -52.121
flat angles P-C4'-P energy: -39.669
tors. eta vs tors. theta energy: -65.064
Dist. restrs. and SS energy: 1.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 220
Temperature: 0.964286
Total energy: -791.650564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.650564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.114112 (E_RNA)
where:
Base-Base interactions energy: -571.381
where: short stacking energy: -233.224
Base-Backbone interact. energy: -1.042
local terms energy: -220.690963
where:
bonds (distance) C4'-P energy: -37.397
bonds (distance) P-C4' energy: -42.950
flat angles C4'-P-C4' energy: -48.269
flat angles P-C4'-P energy: -28.722
tors. eta vs tors. theta energy: -63.352
Dist. restrs. and SS energy: 1.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 220
Temperature: 1.028571
Total energy: -756.429399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.429399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.678803 (E_RNA)
where:
Base-Base interactions energy: -535.139
where: short stacking energy: -229.260
Base-Backbone interact. energy: -0.171
local terms energy: -227.368885
where:
bonds (distance) C4'-P energy: -46.595
bonds (distance) P-C4' energy: -38.870
flat angles C4'-P-C4' energy: -49.952
flat angles P-C4'-P energy: -36.812
tors. eta vs tors. theta energy: -55.140
Dist. restrs. and SS energy: 6.249 (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: 2
=====================================
Write number: 220
Temperature: 1.092857
Total energy: -698.690664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.690664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.606365 (E_RNA)
where:
Base-Base interactions energy: -476.783
where: short stacking energy: -212.473
Base-Backbone interact. energy: 2.232
local terms energy: -225.055446
where:
bonds (distance) C4'-P energy: -45.580
bonds (distance) P-C4' energy: -51.321
flat angles C4'-P-C4' energy: -44.579
flat angles P-C4'-P energy: -21.711
tors. eta vs tors. theta energy: -61.864
Dist. restrs. and SS energy: 0.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 220
Temperature: 1.157143
Total energy: -628.392937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.392937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.201194 (E_RNA)
where:
Base-Base interactions energy: -426.108
where: short stacking energy: -171.568
Base-Backbone interact. energy: 0.224
local terms energy: -203.318027
where:
bonds (distance) C4'-P energy: -40.366
bonds (distance) P-C4' energy: -46.956
flat angles C4'-P-C4' energy: -49.596
flat angles P-C4'-P energy: -25.625
tors. eta vs tors. theta energy: -40.775
Dist. restrs. and SS energy: 0.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 220
Temperature: 1.221429
Total energy: -610.723303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.723303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.231654 (E_RNA)
where:
Base-Base interactions energy: -430.405
where: short stacking energy: -184.155
Base-Backbone interact. energy: -1.076
local terms energy: -179.750065
where:
bonds (distance) C4'-P energy: -39.723
bonds (distance) P-C4' energy: -26.495
flat angles C4'-P-C4' energy: -46.610
flat angles P-C4'-P energy: -26.226
tors. eta vs tors. theta energy: -40.697
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: 7, replica: 7
=====================================
Write number: 220
Temperature: 1.285714
Total energy: -541.727336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.727336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.931683 (E_RNA)
where:
Base-Base interactions energy: -365.540
where: short stacking energy: -140.336
Base-Backbone interact. energy: -0.848
local terms energy: -180.543785
where:
bonds (distance) C4'-P energy: -33.831
bonds (distance) P-C4' energy: -48.488
flat angles C4'-P-C4' energy: -34.643
flat angles P-C4'-P energy: -29.478
tors. eta vs tors. theta energy: -34.103
Dist. restrs. and SS energy: 5.204 (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: 6
=====================================
Write number: 220
Temperature: 1.350000
Total energy: -552.025657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.025657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.249355 (E_RNA)
where:
Base-Base interactions energy: -387.060
where: short stacking energy: -152.796
Base-Backbone interact. energy: 0.732
local terms energy: -166.921375
where:
bonds (distance) C4'-P energy: -32.635
bonds (distance) P-C4' energy: -30.168
flat angles C4'-P-C4' energy: -42.260
flat angles P-C4'-P energy: -30.364
tors. eta vs tors. theta energy: -31.493
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: 5
=====================================
Write number: 221
Temperature: 0.900000
Total energy: -816.956160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.956160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.377451 (E_RNA)
where:
Base-Base interactions energy: -573.569
where: short stacking energy: -245.360
Base-Backbone interact. energy: -0.380
local terms energy: -244.427898
where:
bonds (distance) C4'-P energy: -44.023
bonds (distance) P-C4' energy: -50.438
flat angles C4'-P-C4' energy: -50.961
flat angles P-C4'-P energy: -32.652
tors. eta vs tors. theta energy: -66.354
Dist. restrs. and SS energy: 1.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 221
Temperature: 0.964286
Total energy: -793.449180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.449180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.872728 (E_RNA)
where:
Base-Base interactions energy: -555.907
where: short stacking energy: -236.123
Base-Backbone interact. energy: -1.943
local terms energy: -238.023268
where:
bonds (distance) C4'-P energy: -41.212
bonds (distance) P-C4' energy: -48.474
flat angles C4'-P-C4' energy: -47.033
flat angles P-C4'-P energy: -38.414
tors. eta vs tors. theta energy: -62.890
Dist. restrs. and SS energy: 2.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 221
Temperature: 1.028571
Total energy: -724.737460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -724.737460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.061772 (E_RNA)
where:
Base-Base interactions energy: -507.713
where: short stacking energy: -216.524
Base-Backbone interact. energy: -1.540
local terms energy: -223.808650
where:
bonds (distance) C4'-P energy: -40.289
bonds (distance) P-C4' energy: -49.154
flat angles C4'-P-C4' energy: -52.995
flat angles P-C4'-P energy: -30.721
tors. eta vs tors. theta energy: -50.650
Dist. restrs. and SS energy: 8.324 (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: 2
=====================================
Write number: 221
Temperature: 1.092857
Total energy: -684.895840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.895840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.349707 (E_RNA)
where:
Base-Base interactions energy: -456.590
where: short stacking energy: -205.079
Base-Backbone interact. energy: 0.120
local terms energy: -228.879249
where:
bonds (distance) C4'-P energy: -42.646
bonds (distance) P-C4' energy: -40.073
flat angles C4'-P-C4' energy: -51.848
flat angles P-C4'-P energy: -29.652
tors. eta vs tors. theta energy: -64.660
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 221
Temperature: 1.157143
Total energy: -641.039388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.039388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.832351 (E_RNA)
where:
Base-Base interactions energy: -443.690
where: short stacking energy: -191.365
Base-Backbone interact. energy: -0.876
local terms energy: -197.266409
where:
bonds (distance) C4'-P energy: -31.564
bonds (distance) P-C4' energy: -38.280
flat angles C4'-P-C4' energy: -49.100
flat angles P-C4'-P energy: -30.090
tors. eta vs tors. theta energy: -48.233
Dist. restrs. and SS energy: 0.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 221
Temperature: 1.221429
Total energy: -593.897271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.897271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.488116 (E_RNA)
where:
Base-Base interactions energy: -415.697
where: short stacking energy: -174.832
Base-Backbone interact. energy: 2.770
local terms energy: -182.561901
where:
bonds (distance) C4'-P energy: -38.746
bonds (distance) P-C4' energy: -36.984
flat angles C4'-P-C4' energy: -39.269
flat angles P-C4'-P energy: -26.590
tors. eta vs tors. theta energy: -40.973
Dist. restrs. and SS energy: 1.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 221
Temperature: 1.285714
Total energy: -550.248816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.248816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.793405 (E_RNA)
where:
Base-Base interactions energy: -378.792
where: short stacking energy: -149.648
Base-Backbone interact. energy: -0.983
local terms energy: -171.018121
where:
bonds (distance) C4'-P energy: -30.017
bonds (distance) P-C4' energy: -44.422
flat angles C4'-P-C4' energy: -47.643
flat angles P-C4'-P energy: -22.153
tors. eta vs tors. theta energy: -26.784
Dist. restrs. and SS energy: 0.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 221
Temperature: 1.350000
Total energy: -537.805878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.805878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.290093 (E_RNA)
where:
Base-Base interactions energy: -395.484
where: short stacking energy: -169.054
Base-Backbone interact. energy: -0.594
local terms energy: -143.113157
where:
bonds (distance) C4'-P energy: -30.994
bonds (distance) P-C4' energy: -32.160
flat angles C4'-P-C4' energy: -33.211
flat angles P-C4'-P energy: -15.278
tors. eta vs tors. theta energy: -31.470
Dist. restrs. and SS energy: 0.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 222
Temperature: 0.900000
Total energy: -804.720087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.720087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.158859 (E_RNA)
where:
Base-Base interactions energy: -566.253
where: short stacking energy: -246.899
Base-Backbone interact. energy: -0.283
local terms energy: -239.623091
where:
bonds (distance) C4'-P energy: -37.503
bonds (distance) P-C4' energy: -50.123
flat angles C4'-P-C4' energy: -55.541
flat angles P-C4'-P energy: -33.770
tors. eta vs tors. theta energy: -62.686
Dist. restrs. and SS energy: 1.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 222
Temperature: 0.964286
Total energy: -797.317764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.317764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.134295 (E_RNA)
where:
Base-Base interactions energy: -556.934
where: short stacking energy: -231.619
Base-Backbone interact. energy: 1.573
local terms energy: -243.773548
where:
bonds (distance) C4'-P energy: -46.274
bonds (distance) P-C4' energy: -48.363
flat angles C4'-P-C4' energy: -47.653
flat angles P-C4'-P energy: -39.297
tors. eta vs tors. theta energy: -62.187
Dist. restrs. and SS energy: 1.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 222
Temperature: 1.028571
Total energy: -724.561371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -724.561371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -734.329381 (E_RNA)
where:
Base-Base interactions energy: -522.733
where: short stacking energy: -219.209
Base-Backbone interact. energy: -0.522
local terms energy: -211.074831
where:
bonds (distance) C4'-P energy: -46.740
bonds (distance) P-C4' energy: -43.340
flat angles C4'-P-C4' energy: -45.358
flat angles P-C4'-P energy: -27.417
tors. eta vs tors. theta energy: -48.220
Dist. restrs. and SS energy: 9.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 222
Temperature: 1.092857
Total energy: -695.446536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.446536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.868226 (E_RNA)
where:
Base-Base interactions energy: -485.728
where: short stacking energy: -223.575
Base-Backbone interact. energy: 0.286
local terms energy: -210.426389
where:
bonds (distance) C4'-P energy: -37.001
bonds (distance) P-C4' energy: -35.775
flat angles C4'-P-C4' energy: -47.389
flat angles P-C4'-P energy: -24.654
tors. eta vs tors. theta energy: -65.607
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: 8
=====================================
Write number: 222
Temperature: 1.157143
Total energy: -668.008433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.008433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.837448 (E_RNA)
where:
Base-Base interactions energy: -454.534
where: short stacking energy: -220.151
Base-Backbone interact. energy: -1.482
local terms energy: -212.821430
where:
bonds (distance) C4'-P energy: -41.723
bonds (distance) P-C4' energy: -42.490
flat angles C4'-P-C4' energy: -50.051
flat angles P-C4'-P energy: -24.193
tors. eta vs tors. theta energy: -54.365
Dist. restrs. and SS energy: 0.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 222
Temperature: 1.221429
Total energy: -589.094034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.094034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.420592 (E_RNA)
where:
Base-Base interactions energy: -416.915
where: short stacking energy: -182.921
Base-Backbone interact. energy: 2.181
local terms energy: -176.686110
where:
bonds (distance) C4'-P energy: -32.528
bonds (distance) P-C4' energy: -41.645
flat angles C4'-P-C4' energy: -35.535
flat angles P-C4'-P energy: -24.277
tors. eta vs tors. theta energy: -42.702
Dist. restrs. and SS energy: 2.327 (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: 222
Temperature: 1.285714
Total energy: -553.633481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.633481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.631920 (E_RNA)
where:
Base-Base interactions energy: -385.570
where: short stacking energy: -158.071
Base-Backbone interact. energy: -1.060
local terms energy: -168.001126
where:
bonds (distance) C4'-P energy: -42.175
bonds (distance) P-C4' energy: -28.274
flat angles C4'-P-C4' energy: -35.407
flat angles P-C4'-P energy: -26.759
tors. eta vs tors. theta energy: -35.386
Dist. restrs. and SS energy: 0.998 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 222
Temperature: 1.350000
Total energy: -562.618844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.618844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.898984 (E_RNA)
where:
Base-Base interactions energy: -386.619
where: short stacking energy: -155.459
Base-Backbone interact. energy: -1.755
local terms energy: -175.525192
where:
bonds (distance) C4'-P energy: -39.712
bonds (distance) P-C4' energy: -38.095
flat angles C4'-P-C4' energy: -39.647
flat angles P-C4'-P energy: -29.702
tors. eta vs tors. theta energy: -28.368
Dist. restrs. and SS energy: 1.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 223
Temperature: 0.900000
Total energy: -806.799922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.799922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.519040 (E_RNA)
where:
Base-Base interactions energy: -556.299
where: short stacking energy: -242.521
Base-Backbone interact. energy: -0.269
local terms energy: -251.950959
where:
bonds (distance) C4'-P energy: -50.123
bonds (distance) P-C4' energy: -48.641
flat angles C4'-P-C4' energy: -53.040
flat angles P-C4'-P energy: -31.490
tors. eta vs tors. theta energy: -68.656
Dist. restrs. and SS energy: 1.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 223
Temperature: 0.964286
Total energy: -783.358213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.358213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.697121 (E_RNA)
where:
Base-Base interactions energy: -543.117
where: short stacking energy: -233.302
Base-Backbone interact. energy: -1.123
local terms energy: -240.456574
where:
bonds (distance) C4'-P energy: -43.075
bonds (distance) P-C4' energy: -48.223
flat angles C4'-P-C4' energy: -45.301
flat angles P-C4'-P energy: -36.728
tors. eta vs tors. theta energy: -67.129
Dist. restrs. and SS energy: 1.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 223
Temperature: 1.028571
Total energy: -721.021359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.021359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.761333 (E_RNA)
where:
Base-Base interactions energy: -504.088
where: short stacking energy: -209.941
Base-Backbone interact. energy: -2.131
local terms energy: -223.542072
where:
bonds (distance) C4'-P energy: -43.516
bonds (distance) P-C4' energy: -45.246
flat angles C4'-P-C4' energy: -50.811
flat angles P-C4'-P energy: -33.128
tors. eta vs tors. theta energy: -50.840
Dist. restrs. and SS energy: 8.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 223
Temperature: 1.092857
Total energy: -668.625536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.625536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.406645 (E_RNA)
where:
Base-Base interactions energy: -461.885
where: short stacking energy: -218.355
Base-Backbone interact. energy: 0.734
local terms energy: -208.256097
where:
bonds (distance) C4'-P energy: -41.185
bonds (distance) P-C4' energy: -41.229
flat angles C4'-P-C4' energy: -42.837
flat angles P-C4'-P energy: -29.228
tors. eta vs tors. theta energy: -53.777
Dist. restrs. and SS energy: 0.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 223
Temperature: 1.157143
Total energy: -677.779838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.779838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.836990 (E_RNA)
where:
Base-Base interactions energy: -455.952
where: short stacking energy: -212.645
Base-Backbone interact. energy: -0.102
local terms energy: -222.783013
where:
bonds (distance) C4'-P energy: -42.344
bonds (distance) P-C4' energy: -44.290
flat angles C4'-P-C4' energy: -49.858
flat angles P-C4'-P energy: -28.494
tors. eta vs tors. theta energy: -57.796
Dist. restrs. and SS energy: 1.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 223
Temperature: 1.221429
Total energy: -611.292684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.292684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.059370 (E_RNA)
where:
Base-Base interactions energy: -423.187
where: short stacking energy: -185.430
Base-Backbone interact. energy: -0.174
local terms energy: -189.698022
where:
bonds (distance) C4'-P energy: -34.230
bonds (distance) P-C4' energy: -35.113
flat angles C4'-P-C4' energy: -45.864
flat angles P-C4'-P energy: -32.316
tors. eta vs tors. theta energy: -42.175
Dist. restrs. and SS energy: 1.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 223
Temperature: 1.285714
Total energy: -578.164391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.164391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.151889 (E_RNA)
where:
Base-Base interactions energy: -393.124
where: short stacking energy: -164.801
Base-Backbone interact. energy: -0.674
local terms energy: -186.354593
where:
bonds (distance) C4'-P energy: -34.738
bonds (distance) P-C4' energy: -42.171
flat angles C4'-P-C4' energy: -42.459
flat angles P-C4'-P energy: -27.853
tors. eta vs tors. theta energy: -39.134
Dist. restrs. and SS energy: 1.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 223
Temperature: 1.350000
Total energy: -525.370780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.370780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.682808 (E_RNA)
where:
Base-Base interactions energy: -360.491
where: short stacking energy: -157.076
Base-Backbone interact. energy: 1.713
local terms energy: -166.904883
where:
bonds (distance) C4'-P energy: -35.798
bonds (distance) P-C4' energy: -41.912
flat angles C4'-P-C4' energy: -32.928
flat angles P-C4'-P energy: -18.749
tors. eta vs tors. theta energy: -37.518
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: 4
=====================================
Write number: 224
Temperature: 0.900000
Total energy: -793.742951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.742951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.702204 (E_RNA)
where:
Base-Base interactions energy: -559.211
where: short stacking energy: -233.269
Base-Backbone interact. energy: -0.177
local terms energy: -235.314045
where:
bonds (distance) C4'-P energy: -40.743
bonds (distance) P-C4' energy: -45.665
flat angles C4'-P-C4' energy: -49.522
flat angles P-C4'-P energy: -37.268
tors. eta vs tors. theta energy: -62.116
Dist. restrs. and SS energy: 0.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 224
Temperature: 0.964286
Total energy: -795.295390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.295390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.522808 (E_RNA)
where:
Base-Base interactions energy: -545.660
where: short stacking energy: -226.960
Base-Backbone interact. energy: -0.353
local terms energy: -250.509810
where:
bonds (distance) C4'-P energy: -46.262
bonds (distance) P-C4' energy: -44.194
flat angles C4'-P-C4' energy: -56.296
flat angles P-C4'-P energy: -36.730
tors. eta vs tors. theta energy: -67.029
Dist. restrs. and SS energy: 1.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 224
Temperature: 1.028571
Total energy: -723.238804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.238804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.501424 (E_RNA)
where:
Base-Base interactions energy: -507.577
where: short stacking energy: -212.294
Base-Backbone interact. energy: 0.502
local terms energy: -222.427262
where:
bonds (distance) C4'-P energy: -47.637
bonds (distance) P-C4' energy: -44.490
flat angles C4'-P-C4' energy: -45.949
flat angles P-C4'-P energy: -32.428
tors. eta vs tors. theta energy: -51.922
Dist. restrs. and SS energy: 6.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 224
Temperature: 1.092857
Total energy: -634.229552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.229552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.082266 (E_RNA)
where:
Base-Base interactions energy: -428.539
where: short stacking energy: -182.932
Base-Backbone interact. energy: 0.285
local terms energy: -206.828356
where:
bonds (distance) C4'-P energy: -34.692
bonds (distance) P-C4' energy: -42.995
flat angles C4'-P-C4' energy: -54.848
flat angles P-C4'-P energy: -33.745
tors. eta vs tors. theta energy: -40.548
Dist. restrs. and SS energy: 0.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 224
Temperature: 1.157143
Total energy: -693.603661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.603661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.493683 (E_RNA)
where:
Base-Base interactions energy: -487.958
where: short stacking energy: -217.588
Base-Backbone interact. energy: -0.447
local terms energy: -206.088463
where:
bonds (distance) C4'-P energy: -31.393
bonds (distance) P-C4' energy: -43.521
flat angles C4'-P-C4' energy: -44.603
flat angles P-C4'-P energy: -27.638
tors. eta vs tors. theta energy: -58.933
Dist. restrs. and SS energy: 0.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 224
Temperature: 1.221429
Total energy: -613.327082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.327082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.110135 (E_RNA)
where:
Base-Base interactions energy: -433.976
where: short stacking energy: -194.184
Base-Backbone interact. energy: -1.024
local terms energy: -179.109730
where:
bonds (distance) C4'-P energy: -37.982
bonds (distance) P-C4' energy: -33.086
flat angles C4'-P-C4' energy: -37.935
flat angles P-C4'-P energy: -26.656
tors. eta vs tors. theta energy: -43.451
Dist. restrs. and SS energy: 0.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 224
Temperature: 1.285714
Total energy: -549.311248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.311248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.164924 (E_RNA)
where:
Base-Base interactions energy: -384.045
where: short stacking energy: -165.036
Base-Backbone interact. energy: 2.989
local terms energy: -169.109286
where:
bonds (distance) C4'-P energy: -42.585
bonds (distance) P-C4' energy: -20.493
flat angles C4'-P-C4' energy: -41.570
flat angles P-C4'-P energy: -21.108
tors. eta vs tors. theta energy: -43.354
Dist. restrs. and SS energy: 0.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 224
Temperature: 1.350000
Total energy: -570.137786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.137786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.780919 (E_RNA)
where:
Base-Base interactions energy: -409.996
where: short stacking energy: -174.475
Base-Backbone interact. energy: -0.850
local terms energy: -159.934983
where:
bonds (distance) C4'-P energy: -30.933
bonds (distance) P-C4' energy: -28.469
flat angles C4'-P-C4' energy: -42.048
flat angles P-C4'-P energy: -22.579
tors. eta vs tors. theta energy: -35.906
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: 1, replica: 4
=====================================
Write number: 225
Temperature: 0.900000
Total energy: -796.972345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.972345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.557832 (E_RNA)
where:
Base-Base interactions energy: -573.062
where: short stacking energy: -234.015
Base-Backbone interact. energy: 0.089
local terms energy: -225.585153
where:
bonds (distance) C4'-P energy: -39.809
bonds (distance) P-C4' energy: -33.987
flat angles C4'-P-C4' energy: -52.462
flat angles P-C4'-P energy: -37.851
tors. eta vs tors. theta energy: -61.476
Dist. restrs. and SS energy: 1.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 225
Temperature: 0.964286
Total energy: -795.298583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.298583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.872176 (E_RNA)
where:
Base-Base interactions energy: -568.326
where: short stacking energy: -241.314
Base-Backbone interact. energy: -0.918
local terms energy: -227.628071
where:
bonds (distance) C4'-P energy: -42.663
bonds (distance) P-C4' energy: -44.481
flat angles C4'-P-C4' energy: -46.923
flat angles P-C4'-P energy: -26.932
tors. eta vs tors. theta energy: -66.630
Dist. restrs. and SS energy: 1.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 225
Temperature: 1.028571
Total energy: -749.582374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.582374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.415944 (E_RNA)
where:
Base-Base interactions energy: -532.688
where: short stacking energy: -226.514
Base-Backbone interact. energy: 0.239
local terms energy: -222.966773
where:
bonds (distance) C4'-P energy: -39.275
bonds (distance) P-C4' energy: -45.119
flat angles C4'-P-C4' energy: -52.251
flat angles P-C4'-P energy: -31.548
tors. eta vs tors. theta energy: -54.774
Dist. restrs. and SS energy: 5.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 225
Temperature: 1.092857
Total energy: -709.641483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.641483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.347514 (E_RNA)
where:
Base-Base interactions energy: -475.739
where: short stacking energy: -220.645
Base-Backbone interact. energy: -1.141
local terms energy: -233.467459
where:
bonds (distance) C4'-P energy: -40.740
bonds (distance) P-C4' energy: -42.588
flat angles C4'-P-C4' energy: -47.885
flat angles P-C4'-P energy: -39.920
tors. eta vs tors. theta energy: -62.335
Dist. restrs. and SS energy: 0.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 225
Temperature: 1.157143
Total energy: -623.240408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.240408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.020389 (E_RNA)
where:
Base-Base interactions energy: -425.773
where: short stacking energy: -200.968
Base-Backbone interact. energy: -1.472
local terms energy: -197.774891
where:
bonds (distance) C4'-P energy: -39.585
bonds (distance) P-C4' energy: -43.787
flat angles C4'-P-C4' energy: -41.614
flat angles P-C4'-P energy: -22.965
tors. eta vs tors. theta energy: -49.824
Dist. restrs. and SS energy: 1.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 225
Temperature: 1.221429
Total energy: -616.169188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.169188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.413515 (E_RNA)
where:
Base-Base interactions energy: -421.277
where: short stacking energy: -189.856
Base-Backbone interact. energy: -0.681
local terms energy: -194.454883
where:
bonds (distance) C4'-P energy: -30.899
bonds (distance) P-C4' energy: -48.136
flat angles C4'-P-C4' energy: -40.596
flat angles P-C4'-P energy: -29.707
tors. eta vs tors. theta energy: -45.116
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: 7
=====================================
Write number: 225
Temperature: 1.285714
Total energy: -545.614379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.614379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.034127 (E_RNA)
where:
Base-Base interactions energy: -364.222
where: short stacking energy: -160.173
Base-Backbone interact. energy: 0.881
local terms energy: -183.693066
where:
bonds (distance) C4'-P energy: -35.323
bonds (distance) P-C4' energy: -44.914
flat angles C4'-P-C4' energy: -44.401
flat angles P-C4'-P energy: -27.385
tors. eta vs tors. theta energy: -31.670
Dist. restrs. and SS energy: 1.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 225
Temperature: 1.350000
Total energy: -539.880536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.880536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.265357 (E_RNA)
where:
Base-Base interactions energy: -379.926
where: short stacking energy: -159.705
Base-Backbone interact. energy: -0.609
local terms energy: -160.730762
where:
bonds (distance) C4'-P energy: -35.054
bonds (distance) P-C4' energy: -35.029
flat angles C4'-P-C4' energy: -31.160
flat angles P-C4'-P energy: -22.169
tors. eta vs tors. theta energy: -37.319
Dist. restrs. and SS energy: 1.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 226
Temperature: 0.900000
Total energy: -816.701020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.701020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.335175 (E_RNA)
where:
Base-Base interactions energy: -570.550
where: short stacking energy: -237.165
Base-Backbone interact. energy: -0.132
local terms energy: -247.653773
where:
bonds (distance) C4'-P energy: -45.634
bonds (distance) P-C4' energy: -51.517
flat angles C4'-P-C4' energy: -51.784
flat angles P-C4'-P energy: -39.733
tors. eta vs tors. theta energy: -58.986
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: 2, replica: 4
=====================================
Write number: 226
Temperature: 0.964286
Total energy: -794.427527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.427527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.957703 (E_RNA)
where:
Base-Base interactions energy: -557.027
where: short stacking energy: -222.178
Base-Backbone interact. energy: -0.942
local terms energy: -237.988373
where:
bonds (distance) C4'-P energy: -39.659
bonds (distance) P-C4' energy: -47.838
flat angles C4'-P-C4' energy: -52.612
flat angles P-C4'-P energy: -35.306
tors. eta vs tors. theta energy: -62.573
Dist. restrs. and SS energy: 1.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 226
Temperature: 1.028571
Total energy: -759.978258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.978258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.067088 (E_RNA)
where:
Base-Base interactions energy: -539.917
where: short stacking energy: -222.591
Base-Backbone interact. energy: -1.114
local terms energy: -225.036297
where:
bonds (distance) C4'-P energy: -38.119
bonds (distance) P-C4' energy: -46.729
flat angles C4'-P-C4' energy: -46.497
flat angles P-C4'-P energy: -35.158
tors. eta vs tors. theta energy: -58.533
Dist. restrs. and SS energy: 6.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 226
Temperature: 1.092857
Total energy: -703.747873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.747873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.112255 (E_RNA)
where:
Base-Base interactions energy: -502.669
where: short stacking energy: -236.765
Base-Backbone interact. energy: -0.982
local terms energy: -200.461067
where:
bonds (distance) C4'-P energy: -33.870
bonds (distance) P-C4' energy: -29.402
flat angles C4'-P-C4' energy: -44.159
flat angles P-C4'-P energy: -30.368
tors. eta vs tors. theta energy: -62.662
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: 8
=====================================
Write number: 226
Temperature: 1.157143
Total energy: -628.406705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.406705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.181100 (E_RNA)
where:
Base-Base interactions energy: -435.805
where: short stacking energy: -176.204
Base-Backbone interact. energy: -0.639
local terms energy: -192.736380
where:
bonds (distance) C4'-P energy: -26.554
bonds (distance) P-C4' energy: -44.839
flat angles C4'-P-C4' energy: -46.739
flat angles P-C4'-P energy: -34.900
tors. eta vs tors. theta energy: -39.704
Dist. restrs. and SS energy: 0.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 226
Temperature: 1.221429
Total energy: -591.553992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.553992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.662337 (E_RNA)
where:
Base-Base interactions energy: -394.221
where: short stacking energy: -174.380
Base-Backbone interact. energy: -1.120
local terms energy: -197.321029
where:
bonds (distance) C4'-P energy: -36.803
bonds (distance) P-C4' energy: -33.713
flat angles C4'-P-C4' energy: -53.896
flat angles P-C4'-P energy: -30.066
tors. eta vs tors. theta energy: -42.843
Dist. restrs. and SS energy: 1.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 226
Temperature: 1.285714
Total energy: -566.812024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.812024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.591281 (E_RNA)
where:
Base-Base interactions energy: -393.443
where: short stacking energy: -159.736
Base-Backbone interact. energy: 0.055
local terms energy: -174.203284
where:
bonds (distance) C4'-P energy: -34.687
bonds (distance) P-C4' energy: -42.613
flat angles C4'-P-C4' energy: -38.896
flat angles P-C4'-P energy: -26.382
tors. eta vs tors. theta energy: -31.625
Dist. restrs. and SS energy: 0.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 226
Temperature: 1.350000
Total energy: -532.626298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.626298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.166315 (E_RNA)
where:
Base-Base interactions energy: -359.574
where: short stacking energy: -148.318
Base-Backbone interact. energy: 0.848
local terms energy: -175.440056
where:
bonds (distance) C4'-P energy: -45.319
bonds (distance) P-C4' energy: -30.541
flat angles C4'-P-C4' energy: -32.319
flat angles P-C4'-P energy: -24.602
tors. eta vs tors. theta energy: -42.659
Dist. restrs. and SS energy: 1.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 227
Temperature: 0.900000
Total energy: -819.572980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.572980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.689345 (E_RNA)
where:
Base-Base interactions energy: -576.334
where: short stacking energy: -246.627
Base-Backbone interact. energy: -0.854
local terms energy: -243.500976
where:
bonds (distance) C4'-P energy: -42.133
bonds (distance) P-C4' energy: -54.834
flat angles C4'-P-C4' energy: -51.884
flat angles P-C4'-P energy: -38.712
tors. eta vs tors. theta energy: -55.937
Dist. restrs. and SS energy: 1.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 227
Temperature: 0.964286
Total energy: -775.035421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.035421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.847193 (E_RNA)
where:
Base-Base interactions energy: -556.412
where: short stacking energy: -232.845
Base-Backbone interact. energy: 1.703
local terms energy: -225.138302
where:
bonds (distance) C4'-P energy: -41.193
bonds (distance) P-C4' energy: -46.824
flat angles C4'-P-C4' energy: -47.728
flat angles P-C4'-P energy: -30.813
tors. eta vs tors. theta energy: -58.580
Dist. restrs. and SS energy: 4.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 227
Temperature: 1.028571
Total energy: -757.833983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.833983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.865415 (E_RNA)
where:
Base-Base interactions energy: -525.872
where: short stacking energy: -230.461
Base-Backbone interact. energy: 0.601
local terms energy: -234.594866
where:
bonds (distance) C4'-P energy: -43.652
bonds (distance) P-C4' energy: -41.175
flat angles C4'-P-C4' energy: -48.157
flat angles P-C4'-P energy: -36.670
tors. eta vs tors. theta energy: -64.941
Dist. restrs. and SS energy: 2.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 227
Temperature: 1.092857
Total energy: -680.424927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.424927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.303925 (E_RNA)
where:
Base-Base interactions energy: -476.945
where: short stacking energy: -217.865
Base-Backbone interact. energy: -0.777
local terms energy: -203.581823
where:
bonds (distance) C4'-P energy: -39.593
bonds (distance) P-C4' energy: -43.212
flat angles C4'-P-C4' energy: -50.278
flat angles P-C4'-P energy: -15.966
tors. eta vs tors. theta energy: -54.532
Dist. restrs. and SS energy: 0.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 227
Temperature: 1.157143
Total energy: -625.734913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.734913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.291307 (E_RNA)
where:
Base-Base interactions energy: -438.941
where: short stacking energy: -188.300
Base-Backbone interact. energy: -0.406
local terms energy: -187.253069
where:
bonds (distance) C4'-P energy: -38.428
bonds (distance) P-C4' energy: -30.869
flat angles C4'-P-C4' energy: -41.073
flat angles P-C4'-P energy: -35.394
tors. eta vs tors. theta energy: -41.489
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 227
Temperature: 1.221429
Total energy: -613.667668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.667668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.226095 (E_RNA)
where:
Base-Base interactions energy: -400.862
where: short stacking energy: -159.223
Base-Backbone interact. energy: -0.194
local terms energy: -214.170472
where:
bonds (distance) C4'-P energy: -40.361
bonds (distance) P-C4' energy: -43.325
flat angles C4'-P-C4' energy: -57.214
flat angles P-C4'-P energy: -29.009
tors. eta vs tors. theta energy: -44.262
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: 7, replica: 1
=====================================
Write number: 227
Temperature: 1.285714
Total energy: -562.114146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.114146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.923690 (E_RNA)
where:
Base-Base interactions energy: -384.076
where: short stacking energy: -163.602
Base-Backbone interact. energy: 0.303
local terms energy: -179.150651
where:
bonds (distance) C4'-P energy: -34.181
bonds (distance) P-C4' energy: -31.568
flat angles C4'-P-C4' energy: -51.421
flat angles P-C4'-P energy: -27.273
tors. eta vs tors. theta energy: -34.708
Dist. restrs. and SS energy: 0.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 227
Temperature: 1.350000
Total energy: -572.351809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.351809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.196537 (E_RNA)
where:
Base-Base interactions energy: -384.499
where: short stacking energy: -170.504
Base-Backbone interact. energy: -1.195
local terms energy: -188.502575
where:
bonds (distance) C4'-P energy: -30.278
bonds (distance) P-C4' energy: -48.147
flat angles C4'-P-C4' energy: -41.632
flat angles P-C4'-P energy: -21.993
tors. eta vs tors. theta energy: -46.452
Dist. restrs. and SS energy: 1.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 228
Temperature: 0.900000
Total energy: -841.324744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.324744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.546598 (E_RNA)
where:
Base-Base interactions energy: -599.096
where: short stacking energy: -252.052
Base-Backbone interact. energy: -1.959
local terms energy: -242.491821
where:
bonds (distance) C4'-P energy: -41.371
bonds (distance) P-C4' energy: -53.187
flat angles C4'-P-C4' energy: -49.111
flat angles P-C4'-P energy: -34.498
tors. eta vs tors. theta energy: -64.325
Dist. restrs. and SS energy: 2.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 228
Temperature: 0.964286
Total energy: -785.677628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.677628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.268798 (E_RNA)
where:
Base-Base interactions energy: -559.936
where: short stacking energy: -232.629
Base-Backbone interact. energy: -0.209
local terms energy: -229.123843
where:
bonds (distance) C4'-P energy: -45.892
bonds (distance) P-C4' energy: -46.353
flat angles C4'-P-C4' energy: -49.505
flat angles P-C4'-P energy: -28.299
tors. eta vs tors. theta energy: -59.075
Dist. restrs. and SS energy: 3.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 228
Temperature: 1.028571
Total energy: -776.070246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.070246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.840755 (E_RNA)
where:
Base-Base interactions energy: -537.929
where: short stacking energy: -233.305
Base-Backbone interact. energy: -0.160
local terms energy: -239.751683
where:
bonds (distance) C4'-P energy: -45.947
bonds (distance) P-C4' energy: -45.392
flat angles C4'-P-C4' energy: -57.536
flat angles P-C4'-P energy: -26.433
tors. eta vs tors. theta energy: -64.443
Dist. restrs. and SS energy: 1.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 228
Temperature: 1.092857
Total energy: -695.766667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.766667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.787626 (E_RNA)
where:
Base-Base interactions energy: -479.737
where: short stacking energy: -201.004
Base-Backbone interact. energy: -0.856
local terms energy: -216.194871
where:
bonds (distance) C4'-P energy: -40.188
bonds (distance) P-C4' energy: -43.462
flat angles C4'-P-C4' energy: -46.098
flat angles P-C4'-P energy: -37.278
tors. eta vs tors. theta energy: -49.169
Dist. restrs. and SS energy: 1.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 228
Temperature: 1.157143
Total energy: -644.177554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.177554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.557481 (E_RNA)
where:
Base-Base interactions energy: -435.780
where: short stacking energy: -187.163
Base-Backbone interact. energy: 0.215
local terms energy: -209.992619
where:
bonds (distance) C4'-P energy: -41.650
bonds (distance) P-C4' energy: -45.366
flat angles C4'-P-C4' energy: -46.983
flat angles P-C4'-P energy: -21.481
tors. eta vs tors. theta energy: -54.513
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: 6, replica: 8
=====================================
Write number: 228
Temperature: 1.221429
Total energy: -611.520410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.520410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.918975 (E_RNA)
where:
Base-Base interactions energy: -423.569
where: short stacking energy: -174.315
Base-Backbone interact. energy: -0.746
local terms energy: -187.604477
where:
bonds (distance) C4'-P energy: -39.242
bonds (distance) P-C4' energy: -35.797
flat angles C4'-P-C4' energy: -47.450
flat angles P-C4'-P energy: -25.683
tors. eta vs tors. theta energy: -39.432
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: 7, replica: 7
=====================================
Write number: 228
Temperature: 1.285714
Total energy: -571.022092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.022092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.913625 (E_RNA)
where:
Base-Base interactions energy: -390.575
where: short stacking energy: -178.849
Base-Backbone interact. energy: 0.286
local terms energy: -181.624414
where:
bonds (distance) C4'-P energy: -34.424
bonds (distance) P-C4' energy: -42.084
flat angles C4'-P-C4' energy: -35.859
flat angles P-C4'-P energy: -26.176
tors. eta vs tors. theta energy: -43.082
Dist. restrs. and SS energy: 0.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 228
Temperature: 1.350000
Total energy: -551.347938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.347938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.386539 (E_RNA)
where:
Base-Base interactions energy: -387.726
where: short stacking energy: -163.105
Base-Backbone interact. energy: 0.340
local terms energy: -165.001070
where:
bonds (distance) C4'-P energy: -36.606
bonds (distance) P-C4' energy: -29.627
flat angles C4'-P-C4' energy: -37.761
flat angles P-C4'-P energy: -28.867
tors. eta vs tors. theta energy: -32.140
Dist. restrs. and SS energy: 1.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 229
Temperature: 0.900000
Total energy: -833.793446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.793446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.997543 (E_RNA)
where:
Base-Base interactions energy: -587.683
where: short stacking energy: -243.020
Base-Backbone interact. energy: -2.323
local terms energy: -244.991059
where:
bonds (distance) C4'-P energy: -49.126
bonds (distance) P-C4' energy: -47.226
flat angles C4'-P-C4' energy: -53.930
flat angles P-C4'-P energy: -32.904
tors. eta vs tors. theta energy: -61.805
Dist. restrs. and SS energy: 1.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 229
Temperature: 0.964286
Total energy: -770.694166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.694166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.234379 (E_RNA)
where:
Base-Base interactions energy: -529.657
where: short stacking energy: -231.454
Base-Backbone interact. energy: -0.254
local terms energy: -245.323307
where:
bonds (distance) C4'-P energy: -45.931
bonds (distance) P-C4' energy: -51.136
flat angles C4'-P-C4' energy: -47.216
flat angles P-C4'-P energy: -40.535
tors. eta vs tors. theta energy: -60.505
Dist. restrs. and SS energy: 4.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 229
Temperature: 1.028571
Total energy: -764.061333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.061333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.197394 (E_RNA)
where:
Base-Base interactions energy: -545.759
where: short stacking energy: -221.559
Base-Backbone interact. energy: -1.498
local terms energy: -217.941231
where:
bonds (distance) C4'-P energy: -37.577
bonds (distance) P-C4' energy: -41.201
flat angles C4'-P-C4' energy: -52.373
flat angles P-C4'-P energy: -25.323
tors. eta vs tors. theta energy: -61.468
Dist. restrs. and SS energy: 1.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 229
Temperature: 1.092857
Total energy: -706.050046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.050046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.870989 (E_RNA)
where:
Base-Base interactions energy: -480.680
where: short stacking energy: -208.773
Base-Backbone interact. energy: -0.218
local terms energy: -225.973512
where:
bonds (distance) C4'-P energy: -37.798
bonds (distance) P-C4' energy: -51.762
flat angles C4'-P-C4' energy: -47.408
flat angles P-C4'-P energy: -29.227
tors. eta vs tors. theta energy: -59.780
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: 5, replica: 6
=====================================
Write number: 229
Temperature: 1.157143
Total energy: -630.441105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.441105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.354488 (E_RNA)
where:
Base-Base interactions energy: -438.214
where: short stacking energy: -184.207
Base-Backbone interact. energy: -1.304
local terms energy: -191.836747
where:
bonds (distance) C4'-P energy: -32.681
bonds (distance) P-C4' energy: -40.506
flat angles C4'-P-C4' energy: -40.270
flat angles P-C4'-P energy: -27.888
tors. eta vs tors. theta energy: -50.492
Dist. restrs. and SS energy: 0.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 229
Temperature: 1.221429
Total energy: -532.817343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.817343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.812448 (E_RNA)
where:
Base-Base interactions energy: -366.436
where: short stacking energy: -150.178
Base-Backbone interact. energy: 0.142
local terms energy: -167.517691
where:
bonds (distance) C4'-P energy: -38.125
bonds (distance) P-C4' energy: -41.459
flat angles C4'-P-C4' energy: -46.476
flat angles P-C4'-P energy: -12.302
tors. eta vs tors. theta energy: -29.155
Dist. restrs. and SS energy: 0.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 229
Temperature: 1.285714
Total energy: -556.215970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.215970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.124161 (E_RNA)
where:
Base-Base interactions energy: -395.229
where: short stacking energy: -172.654
Base-Backbone interact. energy: -0.455
local terms energy: -162.439858
where:
bonds (distance) C4'-P energy: -31.711
bonds (distance) P-C4' energy: -38.008
flat angles C4'-P-C4' energy: -35.099
flat angles P-C4'-P energy: -16.463
tors. eta vs tors. theta energy: -41.159
Dist. restrs. and SS energy: 1.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 229
Temperature: 1.350000
Total energy: -563.242420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.242420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.730988 (E_RNA)
where:
Base-Base interactions energy: -387.071
where: short stacking energy: -163.760
Base-Backbone interact. energy: -0.605
local terms energy: -177.054203
where:
bonds (distance) C4'-P energy: -33.975
bonds (distance) P-C4' energy: -42.289
flat angles C4'-P-C4' energy: -40.789
flat angles P-C4'-P energy: -28.584
tors. eta vs tors. theta energy: -31.417
Dist. restrs. and SS energy: 1.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 230
Temperature: 0.900000
Total energy: -834.135953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.135953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.905633 (E_RNA)
where:
Base-Base interactions energy: -585.336
where: short stacking energy: -245.770
Base-Backbone interact. energy: -1.292
local terms energy: -248.276988
where:
bonds (distance) C4'-P energy: -46.019
bonds (distance) P-C4' energy: -45.616
flat angles C4'-P-C4' energy: -54.730
flat angles P-C4'-P energy: -43.490
tors. eta vs tors. theta energy: -58.421
Dist. restrs. and SS energy: 0.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 230
Temperature: 0.964286
Total energy: -778.325662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.325662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.313603 (E_RNA)
where:
Base-Base interactions energy: -537.213
where: short stacking energy: -225.330
Base-Backbone interact. energy: 0.182
local terms energy: -245.281930
where:
bonds (distance) C4'-P energy: -50.117
bonds (distance) P-C4' energy: -48.501
flat angles C4'-P-C4' energy: -48.504
flat angles P-C4'-P energy: -39.920
tors. eta vs tors. theta energy: -58.240
Dist. restrs. and SS energy: 3.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 230
Temperature: 1.028571
Total energy: -794.555041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.555041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.583882 (E_RNA)
where:
Base-Base interactions energy: -565.551
where: short stacking energy: -246.866
Base-Backbone interact. energy: 0.366
local terms energy: -231.398272
where:
bonds (distance) C4'-P energy: -42.449
bonds (distance) P-C4' energy: -43.588
flat angles C4'-P-C4' energy: -50.838
flat angles P-C4'-P energy: -32.809
tors. eta vs tors. theta energy: -61.715
Dist. restrs. and SS energy: 2.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 230
Temperature: 1.092857
Total energy: -681.908077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.908077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.791074 (E_RNA)
where:
Base-Base interactions energy: -469.160
where: short stacking energy: -199.834
Base-Backbone interact. energy: -0.465
local terms energy: -213.166591
where:
bonds (distance) C4'-P energy: -39.744
bonds (distance) P-C4' energy: -46.271
flat angles C4'-P-C4' energy: -52.339
flat angles P-C4'-P energy: -21.367
tors. eta vs tors. theta energy: -53.445
Dist. restrs. and SS energy: 0.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 230
Temperature: 1.157143
Total energy: -645.720567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.720567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.915539 (E_RNA)
where:
Base-Base interactions energy: -442.089
where: short stacking energy: -208.937
Base-Backbone interact. energy: 0.890
local terms energy: -205.715864
where:
bonds (distance) C4'-P energy: -40.067
bonds (distance) P-C4' energy: -45.351
flat angles C4'-P-C4' energy: -38.887
flat angles P-C4'-P energy: -22.107
tors. eta vs tors. theta energy: -59.303
Dist. restrs. and SS energy: 1.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 230
Temperature: 1.221429
Total energy: -546.733375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.733375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.136226 (E_RNA)
where:
Base-Base interactions energy: -360.139
where: short stacking energy: -156.312
Base-Backbone interact. energy: -0.732
local terms energy: -188.264713
where:
bonds (distance) C4'-P energy: -43.220
bonds (distance) P-C4' energy: -52.736
flat angles C4'-P-C4' energy: -41.517
flat angles P-C4'-P energy: -21.785
tors. eta vs tors. theta energy: -29.006
Dist. restrs. and SS energy: 2.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 230
Temperature: 1.285714
Total energy: -555.244146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.244146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.473163 (E_RNA)
where:
Base-Base interactions energy: -386.614
where: short stacking energy: -153.843
Base-Backbone interact. energy: -1.678
local terms energy: -168.181815
where:
bonds (distance) C4'-P energy: -28.961
bonds (distance) P-C4' energy: -41.232
flat angles C4'-P-C4' energy: -37.632
flat angles P-C4'-P energy: -26.823
tors. eta vs tors. theta energy: -33.534
Dist. restrs. and SS energy: 1.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 230
Temperature: 1.350000
Total energy: -541.709682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.709682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.841098 (E_RNA)
where:
Base-Base interactions energy: -379.758
where: short stacking energy: -163.457
Base-Backbone interact. energy: -0.065
local terms energy: -164.018443
where:
bonds (distance) C4'-P energy: -45.884
bonds (distance) P-C4' energy: -26.160
flat angles C4'-P-C4' energy: -40.008
flat angles P-C4'-P energy: -22.618
tors. eta vs tors. theta energy: -29.347
Dist. restrs. and SS energy: 2.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 231
Temperature: 0.900000
Total energy: -823.581446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.581446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.879688 (E_RNA)
where:
Base-Base interactions energy: -585.454
where: short stacking energy: -250.487
Base-Backbone interact. energy: -0.767
local terms energy: -239.658897
where:
bonds (distance) C4'-P energy: -44.832
bonds (distance) P-C4' energy: -43.933
flat angles C4'-P-C4' energy: -50.946
flat angles P-C4'-P energy: -37.420
tors. eta vs tors. theta energy: -62.527
Dist. restrs. and SS energy: 2.298 (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: 4
=====================================
Write number: 231
Temperature: 0.964286
Total energy: -803.815195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.815195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.319384 (E_RNA)
where:
Base-Base interactions energy: -562.786
where: short stacking energy: -225.470
Base-Backbone interact. energy: -0.897
local terms energy: -241.635732
where:
bonds (distance) C4'-P energy: -42.855
bonds (distance) P-C4' energy: -54.596
flat angles C4'-P-C4' energy: -50.302
flat angles P-C4'-P energy: -34.974
tors. eta vs tors. theta energy: -58.908
Dist. restrs. and SS energy: 1.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 231
Temperature: 1.028571
Total energy: -761.237565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.237565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.111214 (E_RNA)
where:
Base-Base interactions energy: -548.880
where: short stacking energy: -233.760
Base-Backbone interact. energy: -0.776
local terms energy: -217.454468
where:
bonds (distance) C4'-P energy: -35.548
bonds (distance) P-C4' energy: -50.192
flat angles C4'-P-C4' energy: -55.492
flat angles P-C4'-P energy: -20.516
tors. eta vs tors. theta energy: -55.706
Dist. restrs. and SS energy: 5.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 231
Temperature: 1.092857
Total energy: -711.050361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.050361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.844462 (E_RNA)
where:
Base-Base interactions energy: -491.425
where: short stacking energy: -218.599
Base-Backbone interact. energy: -0.593
local terms energy: -219.826365
where:
bonds (distance) C4'-P energy: -39.498
bonds (distance) P-C4' energy: -49.898
flat angles C4'-P-C4' energy: -45.891
flat angles P-C4'-P energy: -30.346
tors. eta vs tors. theta energy: -54.193
Dist. restrs. and SS energy: 0.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 231
Temperature: 1.157143
Total energy: -623.559998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.559998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.906361 (E_RNA)
where:
Base-Base interactions energy: -435.800
where: short stacking energy: -187.997
Base-Backbone interact. energy: -0.621
local terms energy: -187.485094
where:
bonds (distance) C4'-P energy: -26.954
bonds (distance) P-C4' energy: -44.535
flat angles C4'-P-C4' energy: -42.344
flat angles P-C4'-P energy: -29.701
tors. eta vs tors. theta energy: -43.951
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 231
Temperature: 1.221429
Total energy: -591.204070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.204070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.840132 (E_RNA)
where:
Base-Base interactions energy: -406.799
where: short stacking energy: -161.930
Base-Backbone interact. energy: 0.927
local terms energy: -186.967660
where:
bonds (distance) C4'-P energy: -40.279
bonds (distance) P-C4' energy: -47.740
flat angles C4'-P-C4' energy: -37.482
flat angles P-C4'-P energy: -27.260
tors. eta vs tors. theta energy: -34.207
Dist. restrs. and SS energy: 1.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 231
Temperature: 1.285714
Total energy: -542.125414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.125414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.388333 (E_RNA)
where:
Base-Base interactions energy: -373.585
where: short stacking energy: -155.837
Base-Backbone interact. energy: -0.808
local terms energy: -168.995467
where:
bonds (distance) C4'-P energy: -40.435
bonds (distance) P-C4' energy: -42.000
flat angles C4'-P-C4' energy: -38.233
flat angles P-C4'-P energy: -14.902
tors. eta vs tors. theta energy: -33.425
Dist. restrs. and SS energy: 1.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 231
Temperature: 1.350000
Total energy: -539.498946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.498946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.827918 (E_RNA)
where:
Base-Base interactions energy: -382.407
where: short stacking energy: -155.479
Base-Backbone interact. energy: -0.963
local terms energy: -157.457563
where:
bonds (distance) C4'-P energy: -33.687
bonds (distance) P-C4' energy: -32.056
flat angles C4'-P-C4' energy: -38.347
flat angles P-C4'-P energy: -28.414
tors. eta vs tors. theta energy: -24.954
Dist. restrs. and SS energy: 1.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 232
Temperature: 0.900000
Total energy: -811.114488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.114488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.201985 (E_RNA)
where:
Base-Base interactions energy: -574.216
where: short stacking energy: -242.503
Base-Backbone interact. energy: -1.214
local terms energy: -237.772343
where:
bonds (distance) C4'-P energy: -44.245
bonds (distance) P-C4' energy: -47.142
flat angles C4'-P-C4' energy: -46.952
flat angles P-C4'-P energy: -35.071
tors. eta vs tors. theta energy: -64.362
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: 2, replica: 4
=====================================
Write number: 232
Temperature: 0.964286
Total energy: -788.913951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.913951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.460712 (E_RNA)
where:
Base-Base interactions energy: -550.014
where: short stacking energy: -231.797
Base-Backbone interact. energy: -0.651
local terms energy: -239.796446
where:
bonds (distance) C4'-P energy: -38.953
bonds (distance) P-C4' energy: -45.935
flat angles C4'-P-C4' energy: -54.622
flat angles P-C4'-P energy: -35.694
tors. eta vs tors. theta energy: -64.592
Dist. restrs. and SS energy: 1.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 232
Temperature: 1.028571
Total energy: -764.079303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.079303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.300090 (E_RNA)
where:
Base-Base interactions energy: -559.466
where: short stacking energy: -238.573
Base-Backbone interact. energy: -0.020
local terms energy: -209.813519
where:
bonds (distance) C4'-P energy: -30.538
bonds (distance) P-C4' energy: -42.487
flat angles C4'-P-C4' energy: -46.966
flat angles P-C4'-P energy: -31.943
tors. eta vs tors. theta energy: -57.880
Dist. restrs. and SS energy: 5.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 232
Temperature: 1.092857
Total energy: -706.712313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.712313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.344482 (E_RNA)
where:
Base-Base interactions energy: -473.916
where: short stacking energy: -207.841
Base-Backbone interact. energy: 1.213
local terms energy: -234.641210
where:
bonds (distance) C4'-P energy: -49.450
bonds (distance) P-C4' energy: -40.586
flat angles C4'-P-C4' energy: -46.754
flat angles P-C4'-P energy: -37.684
tors. eta vs tors. theta energy: -60.167
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: 5, replica: 1
=====================================
Write number: 232
Temperature: 1.157143
Total energy: -643.839033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.839033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.123217 (E_RNA)
where:
Base-Base interactions energy: -439.173
where: short stacking energy: -184.030
Base-Backbone interact. energy: -1.242
local terms energy: -204.709097
where:
bonds (distance) C4'-P energy: -46.677
bonds (distance) P-C4' energy: -44.315
flat angles C4'-P-C4' energy: -47.076
flat angles P-C4'-P energy: -23.111
tors. eta vs tors. theta energy: -43.531
Dist. restrs. and SS energy: 1.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 232
Temperature: 1.221429
Total energy: -594.993010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.993010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.096037 (E_RNA)
where:
Base-Base interactions energy: -410.986
where: short stacking energy: -163.209
Base-Backbone interact. energy: 0.108
local terms energy: -185.217998
where:
bonds (distance) C4'-P energy: -37.319
bonds (distance) P-C4' energy: -33.256
flat angles C4'-P-C4' energy: -42.307
flat angles P-C4'-P energy: -28.451
tors. eta vs tors. theta energy: -43.884
Dist. restrs. and SS energy: 1.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 232
Temperature: 1.285714
Total energy: -521.065704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.065704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.563660 (E_RNA)
where:
Base-Base interactions energy: -347.350
where: short stacking energy: -135.420
Base-Backbone interact. energy: -0.604
local terms energy: -174.609812
where:
bonds (distance) C4'-P energy: -29.670
bonds (distance) P-C4' energy: -45.379
flat angles C4'-P-C4' energy: -42.320
flat angles P-C4'-P energy: -30.829
tors. eta vs tors. theta energy: -26.412
Dist. restrs. and SS energy: 1.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 232
Temperature: 1.350000
Total energy: -534.189261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.189261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.764485 (E_RNA)
where:
Base-Base interactions energy: -365.149
where: short stacking energy: -155.310
Base-Backbone interact. energy: -0.759
local terms energy: -168.856828
where:
bonds (distance) C4'-P energy: -34.775
bonds (distance) P-C4' energy: -46.014
flat angles C4'-P-C4' energy: -27.626
flat angles P-C4'-P energy: -31.191
tors. eta vs tors. theta energy: -29.251
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: 5
=====================================
Write number: 233
Temperature: 0.900000
Total energy: -832.482316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.482316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.973356 (E_RNA)
where:
Base-Base interactions energy: -574.061
where: short stacking energy: -251.723
Base-Backbone interact. energy: -1.312
local terms energy: -258.601066
where:
bonds (distance) C4'-P energy: -53.793
bonds (distance) P-C4' energy: -46.249
flat angles C4'-P-C4' energy: -50.291
flat angles P-C4'-P energy: -40.009
tors. eta vs tors. theta energy: -68.260
Dist. restrs. and SS energy: 1.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 233
Temperature: 0.964286
Total energy: -788.633966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.633966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.595428 (E_RNA)
where:
Base-Base interactions energy: -548.896
where: short stacking energy: -225.610
Base-Backbone interact. energy: -0.931
local terms energy: -240.768364
where:
bonds (distance) C4'-P energy: -45.571
bonds (distance) P-C4' energy: -52.288
flat angles C4'-P-C4' energy: -44.089
flat angles P-C4'-P energy: -36.548
tors. eta vs tors. theta energy: -62.273
Dist. restrs. and SS energy: 1.961 (S_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: 233
Temperature: 1.028571
Total energy: -760.190603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -760.190603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.988414 (E_RNA)
where:
Base-Base interactions energy: -547.119
where: short stacking energy: -219.519
Base-Backbone interact. energy: 0.092
local terms energy: -219.961568
where:
bonds (distance) C4'-P energy: -42.804
bonds (distance) P-C4' energy: -43.259
flat angles C4'-P-C4' energy: -45.529
flat angles P-C4'-P energy: -38.530
tors. eta vs tors. theta energy: -49.839
Dist. restrs. and SS energy: 6.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 233
Temperature: 1.092857
Total energy: -677.978780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.978780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.094524 (E_RNA)
where:
Base-Base interactions energy: -477.195
where: short stacking energy: -205.127
Base-Backbone interact. energy: -0.535
local terms energy: -201.365272
where:
bonds (distance) C4'-P energy: -40.292
bonds (distance) P-C4' energy: -38.090
flat angles C4'-P-C4' energy: -40.271
flat angles P-C4'-P energy: -31.310
tors. eta vs tors. theta energy: -51.403
Dist. restrs. and SS energy: 1.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 233
Temperature: 1.157143
Total energy: -651.500149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.500149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.053821 (E_RNA)
where:
Base-Base interactions energy: -448.132
where: short stacking energy: -184.762
Base-Backbone interact. energy: 0.257
local terms energy: -205.178596
where:
bonds (distance) C4'-P energy: -43.097
bonds (distance) P-C4' energy: -46.934
flat angles C4'-P-C4' energy: -42.706
flat angles P-C4'-P energy: -24.555
tors. eta vs tors. theta energy: -47.887
Dist. restrs. and SS energy: 1.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 233
Temperature: 1.221429
Total energy: -555.923244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.923244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.875896 (E_RNA)
where:
Base-Base interactions energy: -360.675
where: short stacking energy: -156.963
Base-Backbone interact. energy: 0.315
local terms energy: -197.515643
where:
bonds (distance) C4'-P energy: -44.221
bonds (distance) P-C4' energy: -38.877
flat angles C4'-P-C4' energy: -48.827
flat angles P-C4'-P energy: -28.972
tors. eta vs tors. theta energy: -36.619
Dist. restrs. and SS energy: 1.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 233
Temperature: 1.285714
Total energy: -582.713682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.713682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.732162 (E_RNA)
where:
Base-Base interactions energy: -406.750
where: short stacking energy: -186.679
Base-Backbone interact. energy: -0.852
local terms energy: -176.130707
where:
bonds (distance) C4'-P energy: -33.772
bonds (distance) P-C4' energy: -38.980
flat angles C4'-P-C4' energy: -39.215
flat angles P-C4'-P energy: -21.854
tors. eta vs tors. theta energy: -42.309
Dist. restrs. and SS energy: 1.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 233
Temperature: 1.350000
Total energy: -527.550552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.550552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.236003 (E_RNA)
where:
Base-Base interactions energy: -369.668
where: short stacking energy: -157.601
Base-Backbone interact. energy: -1.061
local terms energy: -160.506949
where:
bonds (distance) C4'-P energy: -26.517
bonds (distance) P-C4' energy: -38.334
flat angles C4'-P-C4' energy: -44.711
flat angles P-C4'-P energy: -17.565
tors. eta vs tors. theta energy: -33.380
Dist. restrs. and SS energy: 3.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 234
Temperature: 0.900000
Total energy: -821.670639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.670639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.636301 (E_RNA)
where:
Base-Base interactions energy: -589.323
where: short stacking energy: -237.090
Base-Backbone interact. energy: -0.701
local terms energy: -233.613099
where:
bonds (distance) C4'-P energy: -50.157
bonds (distance) P-C4' energy: -43.313
flat angles C4'-P-C4' energy: -47.636
flat angles P-C4'-P energy: -32.123
tors. eta vs tors. theta energy: -60.384
Dist. restrs. and SS energy: 1.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 234
Temperature: 0.964286
Total energy: -795.209487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.209487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.702786 (E_RNA)
where:
Base-Base interactions energy: -567.299
where: short stacking energy: -242.793
Base-Backbone interact. energy: -0.830
local terms energy: -228.574358
where:
bonds (distance) C4'-P energy: -42.876
bonds (distance) P-C4' energy: -36.656
flat angles C4'-P-C4' energy: -48.920
flat angles P-C4'-P energy: -32.948
tors. eta vs tors. theta energy: -67.175
Dist. restrs. and SS energy: 1.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 234
Temperature: 1.028571
Total energy: -745.211436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.211436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.662803 (E_RNA)
where:
Base-Base interactions energy: -521.083
where: short stacking energy: -229.510
Base-Backbone interact. energy: 1.159
local terms energy: -232.738879
where:
bonds (distance) C4'-P energy: -33.585
bonds (distance) P-C4' energy: -51.341
flat angles C4'-P-C4' energy: -52.816
flat angles P-C4'-P energy: -37.822
tors. eta vs tors. theta energy: -57.175
Dist. restrs. and SS energy: 7.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 234
Temperature: 1.092857
Total energy: -712.751447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.751447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.686874 (E_RNA)
where:
Base-Base interactions energy: -490.961
where: short stacking energy: -225.380
Base-Backbone interact. energy: -0.367
local terms energy: -222.358861
where:
bonds (distance) C4'-P energy: -39.152
bonds (distance) P-C4' energy: -38.564
flat angles C4'-P-C4' energy: -44.792
flat angles P-C4'-P energy: -34.874
tors. eta vs tors. theta energy: -64.977
Dist. restrs. and SS energy: 0.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 234
Temperature: 1.157143
Total energy: -663.349020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.349020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.329652 (E_RNA)
where:
Base-Base interactions energy: -472.518
where: short stacking energy: -204.782
Base-Backbone interact. energy: -0.915
local terms energy: -190.896925
where:
bonds (distance) C4'-P energy: -34.636
bonds (distance) P-C4' energy: -35.339
flat angles C4'-P-C4' energy: -48.538
flat angles P-C4'-P energy: -25.989
tors. eta vs tors. theta energy: -46.394
Dist. restrs. and SS energy: 0.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 234
Temperature: 1.221429
Total energy: -527.021915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.021915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.831698 (E_RNA)
where:
Base-Base interactions energy: -363.492
where: short stacking energy: -165.579
Base-Backbone interact. energy: 0.854
local terms energy: -175.193525
where:
bonds (distance) C4'-P energy: -42.254
bonds (distance) P-C4' energy: -34.435
flat angles C4'-P-C4' energy: -51.686
flat angles P-C4'-P energy: -18.507
tors. eta vs tors. theta energy: -28.311
Dist. restrs. and SS energy: 10.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 234
Temperature: 1.285714
Total energy: -610.402445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.402445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.120663 (E_RNA)
where:
Base-Base interactions energy: -424.854
where: short stacking energy: -192.639
Base-Backbone interact. energy: -1.552
local terms energy: -184.714501
where:
bonds (distance) C4'-P energy: -39.425
bonds (distance) P-C4' energy: -23.707
flat angles C4'-P-C4' energy: -43.833
flat angles P-C4'-P energy: -25.662
tors. eta vs tors. theta energy: -52.087
Dist. restrs. and SS energy: 0.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 234
Temperature: 1.350000
Total energy: -502.388562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.388562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.814797 (E_RNA)
where:
Base-Base interactions energy: -336.676
where: short stacking energy: -136.349
Base-Backbone interact. energy: -0.897
local terms energy: -171.242449
where:
bonds (distance) C4'-P energy: -35.639
bonds (distance) P-C4' energy: -39.302
flat angles C4'-P-C4' energy: -42.513
flat angles P-C4'-P energy: -21.486
tors. eta vs tors. theta energy: -32.302
Dist. restrs. and SS energy: 6.426 (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: 5
=====================================
Write number: 235
Temperature: 0.900000
Total energy: -826.652301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.652301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.008403 (E_RNA)
where:
Base-Base interactions energy: -575.822
where: short stacking energy: -234.191
Base-Backbone interact. energy: -0.947
local terms energy: -251.239901
where:
bonds (distance) C4'-P energy: -48.398
bonds (distance) P-C4' energy: -48.356
flat angles C4'-P-C4' energy: -53.287
flat angles P-C4'-P energy: -41.862
tors. eta vs tors. theta energy: -59.336
Dist. restrs. and SS energy: 1.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 235
Temperature: 0.964286
Total energy: -791.847448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.847448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.764490 (E_RNA)
where:
Base-Base interactions energy: -559.896
where: short stacking energy: -238.698
Base-Backbone interact. energy: -0.363
local terms energy: -233.504827
where:
bonds (distance) C4'-P energy: -46.632
bonds (distance) P-C4' energy: -42.529
flat angles C4'-P-C4' energy: -52.732
flat angles P-C4'-P energy: -33.876
tors. eta vs tors. theta energy: -57.736
Dist. restrs. and SS energy: 1.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 235
Temperature: 1.028571
Total energy: -766.866368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -766.866368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.727603 (E_RNA)
where:
Base-Base interactions energy: -543.581
where: short stacking energy: -232.444
Base-Backbone interact. energy: 1.748
local terms energy: -231.894344
where:
bonds (distance) C4'-P energy: -43.489
bonds (distance) P-C4' energy: -40.926
flat angles C4'-P-C4' energy: -51.831
flat angles P-C4'-P energy: -37.236
tors. eta vs tors. theta energy: -58.413
Dist. restrs. and SS energy: 6.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 235
Temperature: 1.092857
Total energy: -665.664293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.664293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.223042 (E_RNA)
where:
Base-Base interactions energy: -467.921
where: short stacking energy: -197.216
Base-Backbone interact. energy: -0.458
local terms energy: -198.844769
where:
bonds (distance) C4'-P energy: -33.723
bonds (distance) P-C4' energy: -44.209
flat angles C4'-P-C4' energy: -44.925
flat angles P-C4'-P energy: -26.546
tors. eta vs tors. theta energy: -49.442
Dist. restrs. and SS energy: 1.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 235
Temperature: 1.157143
Total energy: -687.283404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.283404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.508751 (E_RNA)
where:
Base-Base interactions energy: -483.785
where: short stacking energy: -215.736
Base-Backbone interact. energy: -0.692
local terms energy: -204.032162
where:
bonds (distance) C4'-P energy: -45.178
bonds (distance) P-C4' energy: -42.816
flat angles C4'-P-C4' energy: -36.823
flat angles P-C4'-P energy: -28.263
tors. eta vs tors. theta energy: -50.953
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: 6, replica: 6
=====================================
Write number: 235
Temperature: 1.221429
Total energy: -625.662740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.662740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.973483 (E_RNA)
where:
Base-Base interactions energy: -420.241
where: short stacking energy: -186.772
Base-Backbone interact. energy: -0.684
local terms energy: -206.048645
where:
bonds (distance) C4'-P energy: -39.256
bonds (distance) P-C4' energy: -35.030
flat angles C4'-P-C4' energy: -50.420
flat angles P-C4'-P energy: -33.349
tors. eta vs tors. theta energy: -47.995
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: 7, replica: 7
=====================================
Write number: 235
Temperature: 1.285714
Total energy: -523.205876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.205876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.602928 (E_RNA)
where:
Base-Base interactions energy: -369.288
where: short stacking energy: -173.128
Base-Backbone interact. energy: -1.559
local terms energy: -155.755656
where:
bonds (distance) C4'-P energy: -28.524
bonds (distance) P-C4' energy: -35.025
flat angles C4'-P-C4' energy: -40.309
flat angles P-C4'-P energy: -15.305
tors. eta vs tors. theta energy: -36.592
Dist. restrs. and SS energy: 3.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 235
Temperature: 1.350000
Total energy: -515.579044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.579044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.492993 (E_RNA)
where:
Base-Base interactions energy: -346.275
where: short stacking energy: -151.087
Base-Backbone interact. energy: -0.582
local terms energy: -170.635684
where:
bonds (distance) C4'-P energy: -33.337
bonds (distance) P-C4' energy: -32.065
flat angles C4'-P-C4' energy: -45.423
flat angles P-C4'-P energy: -26.114
tors. eta vs tors. theta energy: -33.697
Dist. restrs. and SS energy: 1.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 236
Temperature: 0.900000
Total energy: -828.478635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.478635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.200303 (E_RNA)
where:
Base-Base interactions energy: -592.677
where: short stacking energy: -241.056
Base-Backbone interact. energy: -1.292
local terms energy: -235.231614
where:
bonds (distance) C4'-P energy: -42.294
bonds (distance) P-C4' energy: -47.020
flat angles C4'-P-C4' energy: -51.669
flat angles P-C4'-P energy: -34.751
tors. eta vs tors. theta energy: -59.498
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: 4
=====================================
Write number: 236
Temperature: 0.964286
Total energy: -799.595344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.595344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.918806 (E_RNA)
where:
Base-Base interactions energy: -564.108
where: short stacking energy: -236.219
Base-Backbone interact. energy: -0.882
local terms energy: -235.928946
where:
bonds (distance) C4'-P energy: -43.275
bonds (distance) P-C4' energy: -47.230
flat angles C4'-P-C4' energy: -52.669
flat angles P-C4'-P energy: -31.312
tors. eta vs tors. theta energy: -61.442
Dist. restrs. and SS energy: 1.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 236
Temperature: 1.028571
Total energy: -768.830523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.830523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.200221 (E_RNA)
where:
Base-Base interactions energy: -552.134
where: short stacking energy: -234.898
Base-Backbone interact. energy: 3.304
local terms energy: -225.370631
where:
bonds (distance) C4'-P energy: -44.346
bonds (distance) P-C4' energy: -42.919
flat angles C4'-P-C4' energy: -47.089
flat angles P-C4'-P energy: -32.806
tors. eta vs tors. theta energy: -58.210
Dist. restrs. and SS energy: 5.370 (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: 236
Temperature: 1.092857
Total energy: -658.845244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.845244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.783744 (E_RNA)
where:
Base-Base interactions energy: -455.982
where: short stacking energy: -195.330
Base-Backbone interact. energy: -0.526
local terms energy: -203.275753
where:
bonds (distance) C4'-P energy: -34.078
bonds (distance) P-C4' energy: -46.587
flat angles C4'-P-C4' energy: -50.100
flat angles P-C4'-P energy: -33.076
tors. eta vs tors. theta energy: -39.434
Dist. restrs. and SS energy: 0.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 236
Temperature: 1.157143
Total energy: -694.492394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.492394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.036303 (E_RNA)
where:
Base-Base interactions energy: -476.768
where: short stacking energy: -201.540
Base-Backbone interact. energy: -0.123
local terms energy: -218.145288
where:
bonds (distance) C4'-P energy: -43.466
bonds (distance) P-C4' energy: -40.140
flat angles C4'-P-C4' energy: -48.482
flat angles P-C4'-P energy: -31.877
tors. eta vs tors. theta energy: -54.180
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: 236
Temperature: 1.221429
Total energy: -602.860063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.860063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.193957 (E_RNA)
where:
Base-Base interactions energy: -410.440
where: short stacking energy: -165.914
Base-Backbone interact. energy: 0.778
local terms energy: -194.532318
where:
bonds (distance) C4'-P energy: -39.349
bonds (distance) P-C4' energy: -41.797
flat angles C4'-P-C4' energy: -44.582
flat angles P-C4'-P energy: -31.948
tors. eta vs tors. theta energy: -36.857
Dist. restrs. and SS energy: 1.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 236
Temperature: 1.285714
Total energy: -533.717455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.717455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.129983 (E_RNA)
where:
Base-Base interactions energy: -370.929
where: short stacking energy: -173.379
Base-Backbone interact. energy: -0.730
local terms energy: -165.470912
where:
bonds (distance) C4'-P energy: -19.006
bonds (distance) P-C4' energy: -46.022
flat angles C4'-P-C4' energy: -45.275
flat angles P-C4'-P energy: -20.986
tors. eta vs tors. theta energy: -34.182
Dist. restrs. and SS energy: 3.413 (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: 8
=====================================
Write number: 236
Temperature: 1.350000
Total energy: -518.037368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.037368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.759724 (E_RNA)
where:
Base-Base interactions energy: -365.738
where: short stacking energy: -145.012
Base-Backbone interact. energy: -0.400
local terms energy: -153.621340
where:
bonds (distance) C4'-P energy: -34.737
bonds (distance) P-C4' energy: -30.683
flat angles C4'-P-C4' energy: -38.975
flat angles P-C4'-P energy: -18.461
tors. eta vs tors. theta energy: -30.765
Dist. restrs. and SS energy: 1.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 237
Temperature: 0.900000
Total energy: -837.241362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.241362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.238425 (E_RNA)
where:
Base-Base interactions energy: -595.786
where: short stacking energy: -242.449
Base-Backbone interact. energy: -1.955
local terms energy: -241.497662
where:
bonds (distance) C4'-P energy: -43.886
bonds (distance) P-C4' energy: -45.670
flat angles C4'-P-C4' energy: -56.514
flat angles P-C4'-P energy: -30.448
tors. eta vs tors. theta energy: -64.979
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: 2, replica: 4
=====================================
Write number: 237
Temperature: 0.964286
Total energy: -799.265091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.265091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.566204 (E_RNA)
where:
Base-Base interactions energy: -578.641
where: short stacking energy: -241.620
Base-Backbone interact. energy: -1.478
local terms energy: -220.447802
where:
bonds (distance) C4'-P energy: -34.286
bonds (distance) P-C4' energy: -36.496
flat angles C4'-P-C4' energy: -47.513
flat angles P-C4'-P energy: -38.489
tors. eta vs tors. theta energy: -63.664
Dist. restrs. and SS energy: 1.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 237
Temperature: 1.028571
Total energy: -750.750058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.750058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.317490 (E_RNA)
where:
Base-Base interactions energy: -529.407
where: short stacking energy: -222.501
Base-Backbone interact. energy: -0.686
local terms energy: -227.224961
where:
bonds (distance) C4'-P energy: -46.030
bonds (distance) P-C4' energy: -43.696
flat angles C4'-P-C4' energy: -55.108
flat angles P-C4'-P energy: -26.078
tors. eta vs tors. theta energy: -56.313
Dist. restrs. and SS energy: 6.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 237
Temperature: 1.092857
Total energy: -681.034808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.034808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.414718 (E_RNA)
where:
Base-Base interactions energy: -464.452
where: short stacking energy: -197.325
Base-Backbone interact. energy: -0.147
local terms energy: -217.815513
where:
bonds (distance) C4'-P energy: -40.985
bonds (distance) P-C4' energy: -45.661
flat angles C4'-P-C4' energy: -49.308
flat angles P-C4'-P energy: -28.246
tors. eta vs tors. theta energy: -53.616
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: 5, replica: 1
=====================================
Write number: 237
Temperature: 1.157143
Total energy: -658.412228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.412228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.670414 (E_RNA)
where:
Base-Base interactions energy: -448.979
where: short stacking energy: -183.670
Base-Backbone interact. energy: -0.748
local terms energy: -208.943465
where:
bonds (distance) C4'-P energy: -47.427
bonds (distance) P-C4' energy: -44.069
flat angles C4'-P-C4' energy: -45.239
flat angles P-C4'-P energy: -26.381
tors. eta vs tors. theta energy: -45.827
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: 6, replica: 6
=====================================
Write number: 237
Temperature: 1.221429
Total energy: -593.449560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.449560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.425792 (E_RNA)
where:
Base-Base interactions energy: -396.005
where: short stacking energy: -185.468
Base-Backbone interact. energy: 0.289
local terms energy: -198.710023
where:
bonds (distance) C4'-P energy: -39.260
bonds (distance) P-C4' energy: -38.576
flat angles C4'-P-C4' energy: -48.277
flat angles P-C4'-P energy: -22.038
tors. eta vs tors. theta energy: -50.558
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: 7, replica: 7
=====================================
Write number: 237
Temperature: 1.285714
Total energy: -540.617096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.617096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.907018 (E_RNA)
where:
Base-Base interactions energy: -374.372
where: short stacking energy: -166.050
Base-Backbone interact. energy: -0.847
local terms energy: -167.303793
where:
bonds (distance) C4'-P energy: -30.303
bonds (distance) P-C4' energy: -37.760
flat angles C4'-P-C4' energy: -36.927
flat angles P-C4'-P energy: -27.353
tors. eta vs tors. theta energy: -34.962
Dist. restrs. and SS energy: 1.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 237
Temperature: 1.350000
Total energy: -531.766996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.766996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.201627 (E_RNA)
where:
Base-Base interactions energy: -368.510
where: short stacking energy: -148.256
Base-Backbone interact. energy: -1.455
local terms energy: -165.235936
where:
bonds (distance) C4'-P energy: -35.262
bonds (distance) P-C4' energy: -42.097
flat angles C4'-P-C4' energy: -26.216
flat angles P-C4'-P energy: -30.852
tors. eta vs tors. theta energy: -30.809
Dist. restrs. and SS energy: 3.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 238
Temperature: 0.900000
Total energy: -830.381338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.381338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.184064 (E_RNA)
where:
Base-Base interactions energy: -588.590
where: short stacking energy: -248.861
Base-Backbone interact. energy: -4.548
local terms energy: -240.046907
where:
bonds (distance) C4'-P energy: -39.339
bonds (distance) P-C4' energy: -42.988
flat angles C4'-P-C4' energy: -53.040
flat angles P-C4'-P energy: -36.130
tors. eta vs tors. theta energy: -68.550
Dist. restrs. and SS energy: 2.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 238
Temperature: 0.964286
Total energy: -826.691688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.691688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.245838 (E_RNA)
where:
Base-Base interactions energy: -575.756
where: short stacking energy: -244.096
Base-Backbone interact. energy: 1.274
local terms energy: -253.763831
where:
bonds (distance) C4'-P energy: -47.216
bonds (distance) P-C4' energy: -46.962
flat angles C4'-P-C4' energy: -53.903
flat angles P-C4'-P energy: -37.356
tors. eta vs tors. theta energy: -68.327
Dist. restrs. and SS energy: 1.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 238
Temperature: 1.028571
Total energy: -773.208912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.208912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.012023 (E_RNA)
where:
Base-Base interactions energy: -554.622
where: short stacking energy: -228.906
Base-Backbone interact. energy: -0.662
local terms energy: -223.728424
where:
bonds (distance) C4'-P energy: -28.830
bonds (distance) P-C4' energy: -48.789
flat angles C4'-P-C4' energy: -53.762
flat angles P-C4'-P energy: -33.835
tors. eta vs tors. theta energy: -58.512
Dist. restrs. and SS energy: 5.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 238
Temperature: 1.092857
Total energy: -655.063948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.063948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.508076 (E_RNA)
where:
Base-Base interactions energy: -457.787
where: short stacking energy: -179.558
Base-Backbone interact. energy: -0.212
local terms energy: -198.509572
where:
bonds (distance) C4'-P energy: -35.697
bonds (distance) P-C4' energy: -39.568
flat angles C4'-P-C4' energy: -45.874
flat angles P-C4'-P energy: -24.851
tors. eta vs tors. theta energy: -52.520
Dist. restrs. and SS energy: 1.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 238
Temperature: 1.157143
Total energy: -631.601839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.601839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.285379 (E_RNA)
where:
Base-Base interactions energy: -438.214
where: short stacking energy: -178.590
Base-Backbone interact. energy: -1.452
local terms energy: -193.619428
where:
bonds (distance) C4'-P energy: -38.268
bonds (distance) P-C4' energy: -43.308
flat angles C4'-P-C4' energy: -42.330
flat angles P-C4'-P energy: -21.816
tors. eta vs tors. theta energy: -47.897
Dist. restrs. and SS energy: 1.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 238
Temperature: 1.221429
Total energy: -599.837463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.837463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.752137 (E_RNA)
where:
Base-Base interactions energy: -408.746
where: short stacking energy: -174.550
Base-Backbone interact. energy: -0.600
local terms energy: -191.406765
where:
bonds (distance) C4'-P energy: -27.030
bonds (distance) P-C4' energy: -32.759
flat angles C4'-P-C4' energy: -54.600
flat angles P-C4'-P energy: -36.288
tors. eta vs tors. theta energy: -40.730
Dist. restrs. and SS energy: 0.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 238
Temperature: 1.285714
Total energy: -519.136685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.136685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.208323 (E_RNA)
where:
Base-Base interactions energy: -356.174
where: short stacking energy: -148.078
Base-Backbone interact. energy: 0.520
local terms energy: -164.553833
where:
bonds (distance) C4'-P energy: -41.473
bonds (distance) P-C4' energy: -47.511
flat angles C4'-P-C4' energy: -21.813
flat angles P-C4'-P energy: -21.078
tors. eta vs tors. theta energy: -32.680
Dist. restrs. and SS energy: 1.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 238
Temperature: 1.350000
Total energy: -522.497155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.497155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.696328 (E_RNA)
where:
Base-Base interactions energy: -375.944
where: short stacking energy: -149.577
Base-Backbone interact. energy: 0.058
local terms energy: -148.810782
where:
bonds (distance) C4'-P energy: -34.727
bonds (distance) P-C4' energy: -35.207
flat angles C4'-P-C4' energy: -32.610
flat angles P-C4'-P energy: -18.032
tors. eta vs tors. theta energy: -28.234
Dist. restrs. and SS energy: 2.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 239
Temperature: 0.900000
Total energy: -832.983798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.983798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.208212 (E_RNA)
where:
Base-Base interactions energy: -583.098
where: short stacking energy: -250.215
Base-Backbone interact. energy: -1.616
local terms energy: -249.493922
where:
bonds (distance) C4'-P energy: -44.755
bonds (distance) P-C4' energy: -42.078
flat angles C4'-P-C4' energy: -54.869
flat angles P-C4'-P energy: -39.316
tors. eta vs tors. theta energy: -68.476
Dist. restrs. and SS energy: 1.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 239
Temperature: 0.964286
Total energy: -812.559709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.559709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.808917 (E_RNA)
where:
Base-Base interactions energy: -565.434
where: short stacking energy: -246.348
Base-Backbone interact. energy: -0.688
local terms energy: -247.686445
where:
bonds (distance) C4'-P energy: -48.166
bonds (distance) P-C4' energy: -47.367
flat angles C4'-P-C4' energy: -52.017
flat angles P-C4'-P energy: -34.971
tors. eta vs tors. theta energy: -65.166
Dist. restrs. and SS energy: 1.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 239
Temperature: 1.028571
Total energy: -727.184519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.184519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.865296 (E_RNA)
where:
Base-Base interactions energy: -523.098
where: short stacking energy: -216.620
Base-Backbone interact. energy: 3.081
local terms energy: -213.848727
where:
bonds (distance) C4'-P energy: -29.423
bonds (distance) P-C4' energy: -44.784
flat angles C4'-P-C4' energy: -48.329
flat angles P-C4'-P energy: -43.289
tors. eta vs tors. theta energy: -48.024
Dist. restrs. and SS energy: 6.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 239
Temperature: 1.092857
Total energy: -653.052404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.052404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.173303 (E_RNA)
where:
Base-Base interactions energy: -445.589
where: short stacking energy: -186.859
Base-Backbone interact. energy: -1.474
local terms energy: -207.110421
where:
bonds (distance) C4'-P energy: -46.008
bonds (distance) P-C4' energy: -43.118
flat angles C4'-P-C4' energy: -34.212
flat angles P-C4'-P energy: -32.931
tors. eta vs tors. theta energy: -50.841
Dist. restrs. and SS energy: 1.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 239
Temperature: 1.157143
Total energy: -648.341607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.341607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.946972 (E_RNA)
where:
Base-Base interactions energy: -449.465
where: short stacking energy: -185.857
Base-Backbone interact. energy: -0.522
local terms energy: -198.960238
where:
bonds (distance) C4'-P energy: -36.175
bonds (distance) P-C4' energy: -43.196
flat angles C4'-P-C4' energy: -43.089
flat angles P-C4'-P energy: -31.392
tors. eta vs tors. theta energy: -45.107
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: 6, replica: 6
=====================================
Write number: 239
Temperature: 1.221429
Total energy: -605.830325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.830325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.173647 (E_RNA)
where:
Base-Base interactions energy: -427.270
where: short stacking energy: -177.655
Base-Backbone interact. energy: -1.413
local terms energy: -177.490475
where:
bonds (distance) C4'-P energy: -38.795
bonds (distance) P-C4' energy: -32.092
flat angles C4'-P-C4' energy: -41.151
flat angles P-C4'-P energy: -26.098
tors. eta vs tors. theta energy: -39.355
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: 7, replica: 7
=====================================
Write number: 239
Temperature: 1.285714
Total energy: -514.574590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.574590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.672693 (E_RNA)
where:
Base-Base interactions energy: -366.107
where: short stacking energy: -164.367
Base-Backbone interact. energy: 2.084
local terms energy: -150.650076
where:
bonds (distance) C4'-P energy: -40.275
bonds (distance) P-C4' energy: -22.726
flat angles C4'-P-C4' energy: -41.946
flat angles P-C4'-P energy: -14.809
tors. eta vs tors. theta energy: -30.893
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: 8, replica: 8
=====================================
Write number: 239
Temperature: 1.350000
Total energy: -540.465137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.465137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.440499 (E_RNA)
where:
Base-Base interactions energy: -385.719
where: short stacking energy: -146.428
Base-Backbone interact. energy: -1.333
local terms energy: -154.388395
where:
bonds (distance) C4'-P energy: -39.067
bonds (distance) P-C4' energy: -27.494
flat angles C4'-P-C4' energy: -44.576
flat angles P-C4'-P energy: -15.819
tors. eta vs tors. theta energy: -27.433
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: 5
=====================================
Write number: 240
Temperature: 0.900000
Total energy: -823.791479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.791479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.391873 (E_RNA)
where:
Base-Base interactions energy: -584.122
where: short stacking energy: -246.379
Base-Backbone interact. energy: -0.807
local terms energy: -241.462619
where:
bonds (distance) C4'-P energy: -47.952
bonds (distance) P-C4' energy: -40.715
flat angles C4'-P-C4' energy: -54.479
flat angles P-C4'-P energy: -34.475
tors. eta vs tors. theta energy: -63.841
Dist. restrs. and SS energy: 2.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 240
Temperature: 0.964286
Total energy: -805.463577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.463577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.216047 (E_RNA)
where:
Base-Base interactions energy: -583.329
where: short stacking energy: -250.993
Base-Backbone interact. energy: 1.750
local terms energy: -226.637435
where:
bonds (distance) C4'-P energy: -44.497
bonds (distance) P-C4' energy: -42.694
flat angles C4'-P-C4' energy: -47.909
flat angles P-C4'-P energy: -27.176
tors. eta vs tors. theta energy: -64.363
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: 3, replica: 3
=====================================
Write number: 240
Temperature: 1.028571
Total energy: -733.806107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -733.806107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.278918 (E_RNA)
where:
Base-Base interactions energy: -523.320
where: short stacking energy: -216.321
Base-Backbone interact. energy: -0.468
local terms energy: -219.491303
where:
bonds (distance) C4'-P energy: -44.314
bonds (distance) P-C4' energy: -51.526
flat angles C4'-P-C4' energy: -38.017
flat angles P-C4'-P energy: -27.816
tors. eta vs tors. theta energy: -57.818
Dist. restrs. and SS energy: 9.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 240
Temperature: 1.092857
Total energy: -685.618599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.618599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.395397 (E_RNA)
where:
Base-Base interactions energy: -475.653
where: short stacking energy: -211.463
Base-Backbone interact. energy: -0.239
local terms energy: -210.503663
where:
bonds (distance) C4'-P energy: -39.934
bonds (distance) P-C4' energy: -37.485
flat angles C4'-P-C4' energy: -49.391
flat angles P-C4'-P energy: -28.436
tors. eta vs tors. theta energy: -55.258
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: 5, replica: 1
=====================================
Write number: 240
Temperature: 1.157143
Total energy: -654.738339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.738339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.485004 (E_RNA)
where:
Base-Base interactions energy: -455.794
where: short stacking energy: -198.321
Base-Backbone interact. energy: 0.737
local terms energy: -200.427839
where:
bonds (distance) C4'-P energy: -40.582
bonds (distance) P-C4' energy: -37.047
flat angles C4'-P-C4' energy: -47.100
flat angles P-C4'-P energy: -31.068
tors. eta vs tors. theta energy: -44.631
Dist. restrs. and SS energy: 0.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 240
Temperature: 1.221429
Total energy: -602.310075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.310075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.293953 (E_RNA)
where:
Base-Base interactions energy: -411.579
where: short stacking energy: -184.636
Base-Backbone interact. energy: -1.089
local terms energy: -190.625512
where:
bonds (distance) C4'-P energy: -29.587
bonds (distance) P-C4' energy: -41.704
flat angles C4'-P-C4' energy: -41.343
flat angles P-C4'-P energy: -28.230
tors. eta vs tors. theta energy: -49.761
Dist. restrs. and SS energy: 0.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 240
Temperature: 1.285714
Total energy: -576.762677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.762677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.075218 (E_RNA)
where:
Base-Base interactions energy: -383.325
where: short stacking energy: -171.482
Base-Backbone interact. energy: 0.163
local terms energy: -196.250354
where:
bonds (distance) C4'-P energy: -40.434
bonds (distance) P-C4' energy: -49.285
flat angles C4'-P-C4' energy: -37.130
flat angles P-C4'-P energy: -26.371
tors. eta vs tors. theta energy: -43.031
Dist. restrs. and SS energy: 2.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 240
Temperature: 1.350000
Total energy: -495.145771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.145771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.100614 (E_RNA)
where:
Base-Base interactions energy: -333.607
where: short stacking energy: -130.382
Base-Backbone interact. energy: 0.305
local terms energy: -163.799185
where:
bonds (distance) C4'-P energy: -33.612
bonds (distance) P-C4' energy: -35.567
flat angles C4'-P-C4' energy: -40.159
flat angles P-C4'-P energy: -26.901
tors. eta vs tors. theta energy: -27.560
Dist. restrs. and SS energy: 1.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 241
Temperature: 0.900000
Total energy: -812.216715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.216715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.467151 (E_RNA)
where:
Base-Base interactions energy: -571.152
where: short stacking energy: -243.388
Base-Backbone interact. energy: -0.529
local terms energy: -242.786470
where:
bonds (distance) C4'-P energy: -49.083
bonds (distance) P-C4' energy: -44.892
flat angles C4'-P-C4' energy: -52.464
flat angles P-C4'-P energy: -31.100
tors. eta vs tors. theta energy: -65.248
Dist. restrs. and SS energy: 2.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 241
Temperature: 0.964286
Total energy: -822.921737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.921737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.036985 (E_RNA)
where:
Base-Base interactions energy: -587.849
where: short stacking energy: -252.889
Base-Backbone interact. energy: -3.239
local terms energy: -233.949259
where:
bonds (distance) C4'-P energy: -41.979
bonds (distance) P-C4' energy: -49.827
flat angles C4'-P-C4' energy: -51.690
flat angles P-C4'-P energy: -26.281
tors. eta vs tors. theta energy: -64.172
Dist. restrs. and SS energy: 2.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 241
Temperature: 1.028571
Total energy: -726.689291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.689291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.163738 (E_RNA)
where:
Base-Base interactions energy: -520.490
where: short stacking energy: -207.088
Base-Backbone interact. energy: 0.048
local terms energy: -212.722261
where:
bonds (distance) C4'-P energy: -35.347
bonds (distance) P-C4' energy: -47.705
flat angles C4'-P-C4' energy: -46.136
flat angles P-C4'-P energy: -30.568
tors. eta vs tors. theta energy: -52.967
Dist. restrs. and SS energy: 6.474 (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: 1
=====================================
Write number: 241
Temperature: 1.092857
Total energy: -641.420141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.420141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.004097 (E_RNA)
where:
Base-Base interactions energy: -434.742
where: short stacking energy: -190.388
Base-Backbone interact. energy: -2.036
local terms energy: -205.226597
where:
bonds (distance) C4'-P energy: -43.390
bonds (distance) P-C4' energy: -43.344
flat angles C4'-P-C4' energy: -45.172
flat angles P-C4'-P energy: -32.003
tors. eta vs tors. theta energy: -41.318
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: 2
=====================================
Write number: 241
Temperature: 1.157143
Total energy: -653.524138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.524138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.094057 (E_RNA)
where:
Base-Base interactions energy: -452.250
where: short stacking energy: -209.643
Base-Backbone interact. energy: 0.746
local terms energy: -203.589411
where:
bonds (distance) C4'-P energy: -39.564
bonds (distance) P-C4' energy: -39.138
flat angles C4'-P-C4' energy: -43.967
flat angles P-C4'-P energy: -26.661
tors. eta vs tors. theta energy: -54.260
Dist. restrs. and SS energy: 1.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 241
Temperature: 1.221429
Total energy: -635.007514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.007514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.466369 (E_RNA)
where:
Base-Base interactions energy: -431.717
where: short stacking energy: -192.021
Base-Backbone interact. energy: -0.386
local terms energy: -203.363048
where:
bonds (distance) C4'-P energy: -33.805
bonds (distance) P-C4' energy: -40.252
flat angles C4'-P-C4' energy: -51.597
flat angles P-C4'-P energy: -32.750
tors. eta vs tors. theta energy: -44.959
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: 7, replica: 8
=====================================
Write number: 241
Temperature: 1.285714
Total energy: -568.738049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.738049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.941368 (E_RNA)
where:
Base-Base interactions energy: -396.993
where: short stacking energy: -171.651
Base-Backbone interact. energy: -0.386
local terms energy: -173.562061
where:
bonds (distance) C4'-P energy: -28.375
bonds (distance) P-C4' energy: -43.996
flat angles C4'-P-C4' energy: -34.844
flat angles P-C4'-P energy: -30.117
tors. eta vs tors. theta energy: -36.231
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: 8, replica: 7
=====================================
Write number: 241
Temperature: 1.350000
Total energy: -482.602153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.602153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.559949 (E_RNA)
where:
Base-Base interactions energy: -331.601
where: short stacking energy: -136.971
Base-Backbone interact. energy: -0.607
local terms energy: -157.352195
where:
bonds (distance) C4'-P energy: -30.187
bonds (distance) P-C4' energy: -32.412
flat angles C4'-P-C4' energy: -39.280
flat angles P-C4'-P energy: -28.946
tors. eta vs tors. theta energy: -26.528
Dist. restrs. and SS energy: 6.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 242
Temperature: 0.900000
Total energy: -819.883163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.883163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.064902 (E_RNA)
where:
Base-Base interactions energy: -584.030
where: short stacking energy: -238.565
Base-Backbone interact. energy: -2.612
local terms energy: -235.422985
where:
bonds (distance) C4'-P energy: -48.600
bonds (distance) P-C4' energy: -42.761
flat angles C4'-P-C4' energy: -49.460
flat angles P-C4'-P energy: -27.905
tors. eta vs tors. theta energy: -66.697
Dist. restrs. and SS energy: 2.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 242
Temperature: 0.964286
Total energy: -788.471304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.471304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.199976 (E_RNA)
where:
Base-Base interactions energy: -559.402
where: short stacking energy: -234.818
Base-Backbone interact. energy: -0.790
local terms energy: -230.008060
where:
bonds (distance) C4'-P energy: -39.911
bonds (distance) P-C4' energy: -48.235
flat angles C4'-P-C4' energy: -49.554
flat angles P-C4'-P energy: -34.832
tors. eta vs tors. theta energy: -57.477
Dist. restrs. and SS energy: 1.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 242
Temperature: 1.028571
Total energy: -765.017232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.017232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.573244 (E_RNA)
where:
Base-Base interactions energy: -561.085
where: short stacking energy: -244.645
Base-Backbone interact. energy: 0.882
local terms energy: -212.370088
where:
bonds (distance) C4'-P energy: -34.263
bonds (distance) P-C4' energy: -41.344
flat angles C4'-P-C4' energy: -50.335
flat angles P-C4'-P energy: -33.181
tors. eta vs tors. theta energy: -53.247
Dist. restrs. and SS energy: 7.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 242
Temperature: 1.092857
Total energy: -632.431452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.431452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.777167 (E_RNA)
where:
Base-Base interactions energy: -457.724
where: short stacking energy: -171.431
Base-Backbone interact. energy: 0.088
local terms energy: -177.141207
where:
bonds (distance) C4'-P energy: -29.550
bonds (distance) P-C4' energy: -41.502
flat angles C4'-P-C4' energy: -34.527
flat angles P-C4'-P energy: -30.199
tors. eta vs tors. theta energy: -41.364
Dist. restrs. and SS energy: 2.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 242
Temperature: 1.157143
Total energy: -639.286872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.286872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.258398 (E_RNA)
where:
Base-Base interactions energy: -443.376
where: short stacking energy: -202.040
Base-Backbone interact. energy: 0.558
local terms energy: -197.440312
where:
bonds (distance) C4'-P energy: -35.071
bonds (distance) P-C4' energy: -36.610
flat angles C4'-P-C4' energy: -45.968
flat angles P-C4'-P energy: -26.752
tors. eta vs tors. theta energy: -53.039
Dist. restrs. and SS energy: 0.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 242
Temperature: 1.221429
Total energy: -580.738809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.738809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.538160 (E_RNA)
where:
Base-Base interactions energy: -409.325
where: short stacking energy: -167.862
Base-Backbone interact. energy: -1.362
local terms energy: -170.851447
where:
bonds (distance) C4'-P energy: -26.380
bonds (distance) P-C4' energy: -39.036
flat angles C4'-P-C4' energy: -43.459
flat angles P-C4'-P energy: -22.131
tors. eta vs tors. theta energy: -39.845
Dist. restrs. and SS energy: 0.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 242
Temperature: 1.285714
Total energy: -564.256832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.256832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.636378 (E_RNA)
where:
Base-Base interactions energy: -407.638
where: short stacking energy: -181.738
Base-Backbone interact. energy: -0.715
local terms energy: -156.283904
where:
bonds (distance) C4'-P energy: -29.015
bonds (distance) P-C4' energy: -31.262
flat angles C4'-P-C4' energy: -36.551
flat angles P-C4'-P energy: -19.962
tors. eta vs tors. theta energy: -39.494
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: 7
=====================================
Write number: 242
Temperature: 1.350000
Total energy: -460.705792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.705792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.577446 (E_RNA)
where:
Base-Base interactions energy: -311.313
where: short stacking energy: -148.691
Base-Backbone interact. energy: 3.863
local terms energy: -159.127312
where:
bonds (distance) C4'-P energy: -33.611
bonds (distance) P-C4' energy: -41.587
flat angles C4'-P-C4' energy: -35.732
flat angles P-C4'-P energy: -16.176
tors. eta vs tors. theta energy: -32.022
Dist. restrs. and SS energy: 5.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 243
Temperature: 0.900000
Total energy: -808.797879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.797879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.376850 (E_RNA)
where:
Base-Base interactions energy: -580.985
where: short stacking energy: -240.188
Base-Backbone interact. energy: -0.928
local terms energy: -228.464813
where:
bonds (distance) C4'-P energy: -43.337
bonds (distance) P-C4' energy: -45.204
flat angles C4'-P-C4' energy: -49.303
flat angles P-C4'-P energy: -30.931
tors. eta vs tors. theta energy: -59.690
Dist. restrs. and SS energy: 1.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 243
Temperature: 0.964286
Total energy: -788.318587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.318587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.499313 (E_RNA)
where:
Base-Base interactions energy: -561.417
where: short stacking energy: -229.999
Base-Backbone interact. energy: -2.705
local terms energy: -226.376787
where:
bonds (distance) C4'-P energy: -43.902
bonds (distance) P-C4' energy: -42.810
flat angles C4'-P-C4' energy: -48.392
flat angles P-C4'-P energy: -35.081
tors. eta vs tors. theta energy: -56.191
Dist. restrs. and SS energy: 2.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 243
Temperature: 1.028571
Total energy: -713.986883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.986883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.965369 (E_RNA)
where:
Base-Base interactions energy: -511.778
where: short stacking energy: -212.711
Base-Backbone interact. energy: -0.728
local terms energy: -209.458655
where:
bonds (distance) C4'-P energy: -43.125
bonds (distance) P-C4' energy: -42.263
flat angles C4'-P-C4' energy: -42.614
flat angles P-C4'-P energy: -33.110
tors. eta vs tors. theta energy: -48.347
Dist. restrs. and SS energy: 7.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 243
Temperature: 1.092857
Total energy: -699.830639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.830639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.758760 (E_RNA)
where:
Base-Base interactions energy: -487.022
where: short stacking energy: -213.264
Base-Backbone interact. energy: -2.012
local terms energy: -211.725400
where:
bonds (distance) C4'-P energy: -37.002
bonds (distance) P-C4' energy: -46.287
flat angles C4'-P-C4' energy: -43.234
flat angles P-C4'-P energy: -30.157
tors. eta vs tors. theta energy: -55.045
Dist. restrs. and SS energy: 0.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 243
Temperature: 1.157143
Total energy: -648.060809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.060809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.368919 (E_RNA)
where:
Base-Base interactions energy: -449.999
where: short stacking energy: -190.921
Base-Backbone interact. energy: -2.570
local terms energy: -196.799950
where:
bonds (distance) C4'-P energy: -36.019
bonds (distance) P-C4' energy: -40.639
flat angles C4'-P-C4' energy: -42.346
flat angles P-C4'-P energy: -35.436
tors. eta vs tors. theta energy: -42.361
Dist. restrs. and SS energy: 1.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 243
Temperature: 1.221429
Total energy: -584.771017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.771017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.458834 (E_RNA)
where:
Base-Base interactions energy: -388.920
where: short stacking energy: -160.629
Base-Backbone interact. energy: 3.098
local terms energy: -199.636994
where:
bonds (distance) C4'-P energy: -44.328
bonds (distance) P-C4' energy: -50.310
flat angles C4'-P-C4' energy: -40.331
flat angles P-C4'-P energy: -35.739
tors. eta vs tors. theta energy: -28.929
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: 7, replica: 6
=====================================
Write number: 243
Temperature: 1.285714
Total energy: -570.523675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.523675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.775965 (E_RNA)
where:
Base-Base interactions energy: -376.429
where: short stacking energy: -160.918
Base-Backbone interact. energy: -0.700
local terms energy: -194.646488
where:
bonds (distance) C4'-P energy: -42.389
bonds (distance) P-C4' energy: -42.100
flat angles C4'-P-C4' energy: -43.737
flat angles P-C4'-P energy: -28.833
tors. eta vs tors. theta energy: -37.588
Dist. restrs. and SS energy: 1.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 243
Temperature: 1.350000
Total energy: -468.873653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.873653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.958674 (E_RNA)
where:
Base-Base interactions energy: -319.918
where: short stacking energy: -133.065
Base-Backbone interact. energy: 3.398
local terms energy: -157.438988
where:
bonds (distance) C4'-P energy: -31.897
bonds (distance) P-C4' energy: -39.175
flat angles C4'-P-C4' energy: -34.794
flat angles P-C4'-P energy: -28.364
tors. eta vs tors. theta energy: -23.209
Dist. restrs. and SS energy: 5.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 244
Temperature: 0.900000
Total energy: -813.571069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.571069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.914333 (E_RNA)
where:
Base-Base interactions energy: -566.290
where: short stacking energy: -239.368
Base-Backbone interact. energy: -3.703
local terms energy: -245.921730
where:
bonds (distance) C4'-P energy: -46.532
bonds (distance) P-C4' energy: -47.658
flat angles C4'-P-C4' energy: -47.073
flat angles P-C4'-P energy: -37.811
tors. eta vs tors. theta energy: -66.847
Dist. restrs. and SS energy: 2.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 244
Temperature: 0.964286
Total energy: -801.604324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.604324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.709124 (E_RNA)
where:
Base-Base interactions energy: -567.278
where: short stacking energy: -227.540
Base-Backbone interact. energy: -1.575
local terms energy: -234.855236
where:
bonds (distance) C4'-P energy: -43.071
bonds (distance) P-C4' energy: -48.376
flat angles C4'-P-C4' energy: -50.869
flat angles P-C4'-P energy: -32.818
tors. eta vs tors. theta energy: -59.721
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: 3, replica: 3
=====================================
Write number: 244
Temperature: 1.028571
Total energy: -742.265498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.265498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -746.353269 (E_RNA)
where:
Base-Base interactions energy: -521.186
where: short stacking energy: -233.364
Base-Backbone interact. energy: 0.636
local terms energy: -225.802579
where:
bonds (distance) C4'-P energy: -44.918
bonds (distance) P-C4' energy: -43.519
flat angles C4'-P-C4' energy: -48.354
flat angles P-C4'-P energy: -30.487
tors. eta vs tors. theta energy: -58.525
Dist. restrs. and SS energy: 4.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 244
Temperature: 1.092857
Total energy: -700.902066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.902066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.377306 (E_RNA)
where:
Base-Base interactions energy: -484.942
where: short stacking energy: -198.075
Base-Backbone interact. energy: 0.039
local terms energy: -216.473928
where:
bonds (distance) C4'-P energy: -46.029
bonds (distance) P-C4' energy: -46.757
flat angles C4'-P-C4' energy: -45.575
flat angles P-C4'-P energy: -30.184
tors. eta vs tors. theta energy: -47.928
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 244
Temperature: 1.157143
Total energy: -636.480251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.480251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.011609 (E_RNA)
where:
Base-Base interactions energy: -456.691
where: short stacking energy: -173.976
Base-Backbone interact. energy: 0.568
local terms energy: -180.889161
where:
bonds (distance) C4'-P energy: -37.506
bonds (distance) P-C4' energy: -30.195
flat angles C4'-P-C4' energy: -51.756
flat angles P-C4'-P energy: -25.480
tors. eta vs tors. theta energy: -35.953
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 244
Temperature: 1.221429
Total energy: -568.668755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.668755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.079905 (E_RNA)
where:
Base-Base interactions energy: -377.531
where: short stacking energy: -153.712
Base-Backbone interact. energy: 2.134
local terms energy: -195.683073
where:
bonds (distance) C4'-P energy: -42.263
bonds (distance) P-C4' energy: -35.991
flat angles C4'-P-C4' energy: -43.978
flat angles P-C4'-P energy: -31.510
tors. eta vs tors. theta energy: -41.941
Dist. restrs. and SS energy: 2.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 244
Temperature: 1.285714
Total energy: -618.546689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.546689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.452419 (E_RNA)
where:
Base-Base interactions energy: -409.887
where: short stacking energy: -185.007
Base-Backbone interact. energy: 0.865
local terms energy: -210.430406
where:
bonds (distance) C4'-P energy: -33.701
bonds (distance) P-C4' energy: -40.569
flat angles C4'-P-C4' energy: -50.322
flat angles P-C4'-P energy: -33.628
tors. eta vs tors. theta energy: -52.211
Dist. restrs. and SS energy: 0.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 244
Temperature: 1.350000
Total energy: -458.586061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.586061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.923008 (E_RNA)
where:
Base-Base interactions energy: -307.628
where: short stacking energy: -128.986
Base-Backbone interact. energy: -1.408
local terms energy: -157.886865
where:
bonds (distance) C4'-P energy: -30.486
bonds (distance) P-C4' energy: -33.649
flat angles C4'-P-C4' energy: -41.376
flat angles P-C4'-P energy: -26.534
tors. eta vs tors. theta energy: -25.843
Dist. restrs. and SS energy: 8.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 245
Temperature: 0.900000
Total energy: -833.862139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.862139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.834567 (E_RNA)
where:
Base-Base interactions energy: -590.792
where: short stacking energy: -247.444
Base-Backbone interact. energy: -0.896
local terms energy: -243.145743
where:
bonds (distance) C4'-P energy: -42.752
bonds (distance) P-C4' energy: -50.385
flat angles C4'-P-C4' energy: -51.517
flat angles P-C4'-P energy: -34.014
tors. eta vs tors. theta energy: -64.477
Dist. restrs. and SS energy: 0.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 245
Temperature: 0.964286
Total energy: -806.452334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.452334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.823938 (E_RNA)
where:
Base-Base interactions energy: -572.668
where: short stacking energy: -238.346
Base-Backbone interact. energy: -2.472
local terms energy: -232.683670
where:
bonds (distance) C4'-P energy: -43.458
bonds (distance) P-C4' energy: -47.444
flat angles C4'-P-C4' energy: -54.161
flat angles P-C4'-P energy: -27.624
tors. eta vs tors. theta energy: -59.996
Dist. restrs. and SS energy: 1.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 245
Temperature: 1.028571
Total energy: -763.661413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.661413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.877219 (E_RNA)
where:
Base-Base interactions energy: -544.580
where: short stacking energy: -242.233
Base-Backbone interact. energy: 0.428
local terms energy: -224.724860
where:
bonds (distance) C4'-P energy: -34.490
bonds (distance) P-C4' energy: -40.231
flat angles C4'-P-C4' energy: -53.958
flat angles P-C4'-P energy: -32.345
tors. eta vs tors. theta energy: -63.702
Dist. restrs. and SS energy: 5.216 (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: 2
=====================================
Write number: 245
Temperature: 1.092857
Total energy: -713.076901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.076901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.458852 (E_RNA)
where:
Base-Base interactions energy: -492.500
where: short stacking energy: -209.927
Base-Backbone interact. energy: -0.360
local terms energy: -221.598321
where:
bonds (distance) C4'-P energy: -38.725
bonds (distance) P-C4' energy: -49.961
flat angles C4'-P-C4' energy: -46.093
flat angles P-C4'-P energy: -29.212
tors. eta vs tors. theta energy: -57.608
Dist. restrs. and SS energy: 1.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 245
Temperature: 1.157143
Total energy: -661.033392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.033392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.588280 (E_RNA)
where:
Base-Base interactions energy: -466.999
where: short stacking energy: -188.376
Base-Backbone interact. energy: -1.310
local terms energy: -193.278978
where:
bonds (distance) C4'-P energy: -41.289
bonds (distance) P-C4' energy: -32.063
flat angles C4'-P-C4' energy: -43.549
flat angles P-C4'-P energy: -26.757
tors. eta vs tors. theta energy: -49.620
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: 6
=====================================
Write number: 245
Temperature: 1.221429
Total energy: -628.985304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.985304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.876009 (E_RNA)
where:
Base-Base interactions energy: -428.647
where: short stacking energy: -179.485
Base-Backbone interact. energy: -0.742
local terms energy: -200.486752
where:
bonds (distance) C4'-P energy: -39.869
bonds (distance) P-C4' energy: -42.230
flat angles C4'-P-C4' energy: -42.715
flat angles P-C4'-P energy: -27.946
tors. eta vs tors. theta energy: -47.727
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: 7, replica: 8
=====================================
Write number: 245
Temperature: 1.285714
Total energy: -563.545052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.545052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.270633 (E_RNA)
where:
Base-Base interactions energy: -379.410
where: short stacking energy: -155.861
Base-Backbone interact. energy: -0.388
local terms energy: -185.472188
where:
bonds (distance) C4'-P energy: -41.464
bonds (distance) P-C4' energy: -30.437
flat angles C4'-P-C4' energy: -50.978
flat angles P-C4'-P energy: -31.772
tors. eta vs tors. theta energy: -30.822
Dist. restrs. and SS energy: 1.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 245
Temperature: 1.350000
Total energy: -463.836152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.836152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.739637 (E_RNA)
where:
Base-Base interactions energy: -319.188
where: short stacking energy: -135.727
Base-Backbone interact. energy: -0.885
local terms energy: -154.667024
where:
bonds (distance) C4'-P energy: -22.861
bonds (distance) P-C4' energy: -39.001
flat angles C4'-P-C4' energy: -40.303
flat angles P-C4'-P energy: -24.946
tors. eta vs tors. theta energy: -27.556
Dist. restrs. and SS energy: 10.903 (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: 4
=====================================
Write number: 246
Temperature: 0.900000
Total energy: -818.321740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.321740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.390017 (E_RNA)
where:
Base-Base interactions energy: -563.827
where: short stacking energy: -247.396
Base-Backbone interact. energy: -1.897
local terms energy: -253.666423
where:
bonds (distance) C4'-P energy: -45.858
bonds (distance) P-C4' energy: -53.212
flat angles C4'-P-C4' energy: -53.073
flat angles P-C4'-P energy: -35.286
tors. eta vs tors. theta energy: -66.238
Dist. restrs. and SS energy: 1.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 246
Temperature: 0.964286
Total energy: -795.669095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.669095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.692929 (E_RNA)
where:
Base-Base interactions energy: -562.107
where: short stacking energy: -225.262
Base-Backbone interact. energy: -3.058
local terms energy: -231.527371
where:
bonds (distance) C4'-P energy: -46.647
bonds (distance) P-C4' energy: -42.348
flat angles C4'-P-C4' energy: -49.440
flat angles P-C4'-P energy: -33.174
tors. eta vs tors. theta energy: -59.918
Dist. restrs. and SS energy: 1.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 246
Temperature: 1.028571
Total energy: -745.480945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.480945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.939311 (E_RNA)
where:
Base-Base interactions energy: -532.854
where: short stacking energy: -233.521
Base-Backbone interact. energy: 3.935
local terms energy: -220.019998
where:
bonds (distance) C4'-P energy: -44.103
bonds (distance) P-C4' energy: -45.558
flat angles C4'-P-C4' energy: -41.356
flat angles P-C4'-P energy: -33.289
tors. eta vs tors. theta energy: -55.713
Dist. restrs. and SS energy: 3.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 246
Temperature: 1.092857
Total energy: -691.985526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.985526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.496933 (E_RNA)
where:
Base-Base interactions energy: -475.623
where: short stacking energy: -199.216
Base-Backbone interact. energy: 2.177
local terms energy: -219.051458
where:
bonds (distance) C4'-P energy: -37.392
bonds (distance) P-C4' energy: -48.036
flat angles C4'-P-C4' energy: -51.530
flat angles P-C4'-P energy: -30.105
tors. eta vs tors. theta energy: -51.989
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 246
Temperature: 1.157143
Total energy: -679.308811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.308811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.216493 (E_RNA)
where:
Base-Base interactions energy: -463.034
where: short stacking energy: -196.959
Base-Backbone interact. energy: -1.791
local terms energy: -215.391102
where:
bonds (distance) C4'-P energy: -46.840
bonds (distance) P-C4' energy: -40.588
flat angles C4'-P-C4' energy: -47.082
flat angles P-C4'-P energy: -30.190
tors. eta vs tors. theta energy: -50.691
Dist. restrs. and SS energy: 0.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 246
Temperature: 1.221429
Total energy: -571.018730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.018730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.436306 (E_RNA)
where:
Base-Base interactions energy: -389.086
where: short stacking energy: -169.787
Base-Backbone interact. energy: 4.037
local terms energy: -187.386880
where:
bonds (distance) C4'-P energy: -40.154
bonds (distance) P-C4' energy: -43.145
flat angles C4'-P-C4' energy: -46.677
flat angles P-C4'-P energy: -17.342
tors. eta vs tors. theta energy: -40.069
Dist. restrs. and SS energy: 1.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 246
Temperature: 1.285714
Total energy: -562.115962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.115962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.255546 (E_RNA)
where:
Base-Base interactions energy: -397.424
where: short stacking energy: -167.840
Base-Backbone interact. energy: -0.198
local terms energy: -168.633468
where:
bonds (distance) C4'-P energy: -37.959
bonds (distance) P-C4' energy: -34.896
flat angles C4'-P-C4' energy: -35.530
flat angles P-C4'-P energy: -21.987
tors. eta vs tors. theta energy: -38.263
Dist. restrs. and SS energy: 4.140 (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: 7
=====================================
Write number: 246
Temperature: 1.350000
Total energy: -436.846368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.846368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.322300 (E_RNA)
where:
Base-Base interactions energy: -313.253
where: short stacking energy: -129.179
Base-Backbone interact. energy: -1.286
local terms energy: -127.782951
where:
bonds (distance) C4'-P energy: -29.700
bonds (distance) P-C4' energy: -30.279
flat angles C4'-P-C4' energy: -29.559
flat angles P-C4'-P energy: -15.982
tors. eta vs tors. theta energy: -22.262
Dist. restrs. and SS energy: 5.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 247
Temperature: 0.900000
Total energy: -818.920083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.920083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.878765 (E_RNA)
where:
Base-Base interactions energy: -571.807
where: short stacking energy: -244.337
Base-Backbone interact. energy: -1.035
local terms energy: -248.036910
where:
bonds (distance) C4'-P energy: -43.360
bonds (distance) P-C4' energy: -51.972
flat angles C4'-P-C4' energy: -53.679
flat angles P-C4'-P energy: -36.524
tors. eta vs tors. theta energy: -62.502
Dist. restrs. and SS energy: 1.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 247
Temperature: 0.964286
Total energy: -787.257393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.257393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.930236 (E_RNA)
where:
Base-Base interactions energy: -563.027
where: short stacking energy: -240.828
Base-Backbone interact. energy: 1.337
local terms energy: -229.239700
where:
bonds (distance) C4'-P energy: -43.417
bonds (distance) P-C4' energy: -45.836
flat angles C4'-P-C4' energy: -43.637
flat angles P-C4'-P energy: -39.711
tors. eta vs tors. theta energy: -56.638
Dist. restrs. and SS energy: 3.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 247
Temperature: 1.028571
Total energy: -760.288885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -760.288885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.307352 (E_RNA)
where:
Base-Base interactions energy: -537.678
where: short stacking energy: -223.329
Base-Backbone interact. energy: -0.676
local terms energy: -222.953233
where:
bonds (distance) C4'-P energy: -41.790
bonds (distance) P-C4' energy: -32.941
flat angles C4'-P-C4' energy: -54.431
flat angles P-C4'-P energy: -38.272
tors. eta vs tors. theta energy: -55.520
Dist. restrs. and SS energy: 1.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 247
Temperature: 1.092857
Total energy: -685.123020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.123020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.528413 (E_RNA)
where:
Base-Base interactions energy: -459.465
where: short stacking energy: -209.376
Base-Backbone interact. energy: -0.518
local terms energy: -226.545437
where:
bonds (distance) C4'-P energy: -48.867
bonds (distance) P-C4' energy: -47.124
flat angles C4'-P-C4' energy: -44.055
flat angles P-C4'-P energy: -26.333
tors. eta vs tors. theta energy: -60.167
Dist. restrs. and SS energy: 1.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 247
Temperature: 1.157143
Total energy: -649.750287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.750287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.068398 (E_RNA)
where:
Base-Base interactions energy: -445.927
where: short stacking energy: -186.404
Base-Backbone interact. energy: -1.785
local terms energy: -203.356706
where:
bonds (distance) C4'-P energy: -41.894
bonds (distance) P-C4' energy: -39.930
flat angles C4'-P-C4' energy: -46.764
flat angles P-C4'-P energy: -24.843
tors. eta vs tors. theta energy: -49.926
Dist. restrs. and SS energy: 1.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 247
Temperature: 1.221429
Total energy: -628.488984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.488984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.004592 (E_RNA)
where:
Base-Base interactions energy: -433.501
where: short stacking energy: -204.799
Base-Backbone interact. energy: -0.161
local terms energy: -195.342680
where:
bonds (distance) C4'-P energy: -20.484
bonds (distance) P-C4' energy: -39.316
flat angles C4'-P-C4' energy: -46.289
flat angles P-C4'-P energy: -27.624
tors. eta vs tors. theta energy: -61.630
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: 7, replica: 6
=====================================
Write number: 247
Temperature: 1.285714
Total energy: -584.519935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.519935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.081334 (E_RNA)
where:
Base-Base interactions energy: -390.667
where: short stacking energy: -174.525
Base-Backbone interact. energy: -0.627
local terms energy: -193.787798
where:
bonds (distance) C4'-P energy: -37.069
bonds (distance) P-C4' energy: -41.778
flat angles C4'-P-C4' energy: -40.014
flat angles P-C4'-P energy: -30.387
tors. eta vs tors. theta energy: -44.539
Dist. restrs. and SS energy: 0.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 247
Temperature: 1.350000
Total energy: -473.316862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.316862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.275307 (E_RNA)
where:
Base-Base interactions energy: -325.102
where: short stacking energy: -115.625
Base-Backbone interact. energy: -1.586
local terms energy: -149.587008
where:
bonds (distance) C4'-P energy: -36.964
bonds (distance) P-C4' energy: -39.741
flat angles C4'-P-C4' energy: -33.662
flat angles P-C4'-P energy: -24.088
tors. eta vs tors. theta energy: -15.131
Dist. restrs. and SS energy: 2.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 248
Temperature: 0.900000
Total energy: -810.739690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.739690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.589689 (E_RNA)
where:
Base-Base interactions energy: -570.332
where: short stacking energy: -242.925
Base-Backbone interact. energy: -0.475
local terms energy: -241.783067
where:
bonds (distance) C4'-P energy: -46.437
bonds (distance) P-C4' energy: -49.332
flat angles C4'-P-C4' energy: -50.960
flat angles P-C4'-P energy: -32.334
tors. eta vs tors. theta energy: -62.720
Dist. restrs. and SS energy: 1.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 248
Temperature: 0.964286
Total energy: -762.186445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.186445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.208680 (E_RNA)
where:
Base-Base interactions energy: -530.593
where: short stacking energy: -216.358
Base-Backbone interact. energy: -1.342
local terms energy: -234.273582
where:
bonds (distance) C4'-P energy: -49.958
bonds (distance) P-C4' energy: -46.781
flat angles C4'-P-C4' energy: -47.807
flat angles P-C4'-P energy: -32.404
tors. eta vs tors. theta energy: -57.325
Dist. restrs. and SS energy: 4.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 248
Temperature: 1.028571
Total energy: -790.136264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.136264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.005942 (E_RNA)
where:
Base-Base interactions energy: -552.066
where: short stacking energy: -231.850
Base-Backbone interact. energy: -1.805
local terms energy: -238.135087
where:
bonds (distance) C4'-P energy: -51.424
bonds (distance) P-C4' energy: -48.535
flat angles C4'-P-C4' energy: -45.428
flat angles P-C4'-P energy: -30.488
tors. eta vs tors. theta energy: -62.260
Dist. restrs. and SS energy: 1.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 248
Temperature: 1.092857
Total energy: -676.658365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.658365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.649140 (E_RNA)
where:
Base-Base interactions energy: -466.718
where: short stacking energy: -207.846
Base-Backbone interact. energy: -0.256
local terms energy: -210.675405
where:
bonds (distance) C4'-P energy: -38.628
bonds (distance) P-C4' energy: -40.795
flat angles C4'-P-C4' energy: -46.925
flat angles P-C4'-P energy: -30.361
tors. eta vs tors. theta energy: -53.966
Dist. restrs. and SS energy: 0.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 248
Temperature: 1.157143
Total energy: -648.185143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.185143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.005132 (E_RNA)
where:
Base-Base interactions energy: -468.200
where: short stacking energy: -189.952
Base-Backbone interact. energy: 0.041
local terms energy: -183.845784
where:
bonds (distance) C4'-P energy: -39.057
bonds (distance) P-C4' energy: -31.099
flat angles C4'-P-C4' energy: -44.199
flat angles P-C4'-P energy: -24.198
tors. eta vs tors. theta energy: -45.293
Dist. restrs. and SS energy: 3.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 248
Temperature: 1.221429
Total energy: -629.536346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.536346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.928162 (E_RNA)
where:
Base-Base interactions energy: -420.238
where: short stacking energy: -195.770
Base-Backbone interact. energy: -0.266
local terms energy: -209.423598
where:
bonds (distance) C4'-P energy: -32.199
bonds (distance) P-C4' energy: -47.716
flat angles C4'-P-C4' energy: -41.973
flat angles P-C4'-P energy: -35.027
tors. eta vs tors. theta energy: -52.509
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: 7, replica: 6
=====================================
Write number: 248
Temperature: 1.285714
Total energy: -571.252242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.252242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.323995 (E_RNA)
where:
Base-Base interactions energy: -387.699
where: short stacking energy: -162.133
Base-Backbone interact. energy: -0.480
local terms energy: -185.144518
where:
bonds (distance) C4'-P energy: -47.599
bonds (distance) P-C4' energy: -35.842
flat angles C4'-P-C4' energy: -42.708
flat angles P-C4'-P energy: -23.451
tors. eta vs tors. theta energy: -35.544
Dist. restrs. and SS energy: 2.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 248
Temperature: 1.350000
Total energy: -458.996742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.996742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.534248 (E_RNA)
where:
Base-Base interactions energy: -323.829
where: short stacking energy: -125.109
Base-Backbone interact. energy: -0.970
local terms energy: -138.736105
where:
bonds (distance) C4'-P energy: -37.643
bonds (distance) P-C4' energy: -33.235
flat angles C4'-P-C4' energy: -38.901
flat angles P-C4'-P energy: -12.902
tors. eta vs tors. theta energy: -16.055
Dist. restrs. and SS energy: 4.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 249
Temperature: 0.900000
Total energy: -825.494685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.494685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.742857 (E_RNA)
where:
Base-Base interactions energy: -571.899
where: short stacking energy: -239.648
Base-Backbone interact. energy: -1.513
local terms energy: -254.330979
where:
bonds (distance) C4'-P energy: -46.911
bonds (distance) P-C4' energy: -46.533
flat angles C4'-P-C4' energy: -53.080
flat angles P-C4'-P energy: -39.570
tors. eta vs tors. theta energy: -68.238
Dist. restrs. and SS energy: 2.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 249
Temperature: 0.964286
Total energy: -804.486150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.486150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.367450 (E_RNA)
where:
Base-Base interactions energy: -555.372
where: short stacking energy: -239.747
Base-Backbone interact. energy: -1.680
local terms energy: -249.314953
where:
bonds (distance) C4'-P energy: -46.300
bonds (distance) P-C4' energy: -57.000
flat angles C4'-P-C4' energy: -52.861
flat angles P-C4'-P energy: -33.586
tors. eta vs tors. theta energy: -59.568
Dist. restrs. and SS energy: 1.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 249
Temperature: 1.028571
Total energy: -756.047924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.047924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.553229 (E_RNA)
where:
Base-Base interactions energy: -537.884
where: short stacking energy: -239.463
Base-Backbone interact. energy: -0.951
local terms energy: -220.718723
where:
bonds (distance) C4'-P energy: -43.529
bonds (distance) P-C4' energy: -38.350
flat angles C4'-P-C4' energy: -50.504
flat angles P-C4'-P energy: -27.030
tors. eta vs tors. theta energy: -61.306
Dist. restrs. and SS energy: 3.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 249
Temperature: 1.092857
Total energy: -686.332982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.332982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.568995 (E_RNA)
where:
Base-Base interactions energy: -475.993
where: short stacking energy: -203.290
Base-Backbone interact. energy: -0.572
local terms energy: -210.003444
where:
bonds (distance) C4'-P energy: -44.676
bonds (distance) P-C4' energy: -41.684
flat angles C4'-P-C4' energy: -43.184
flat angles P-C4'-P energy: -25.968
tors. eta vs tors. theta energy: -54.492
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: 249
Temperature: 1.157143
Total energy: -656.670063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.670063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.884255 (E_RNA)
where:
Base-Base interactions energy: -468.626
where: short stacking energy: -188.882
Base-Backbone interact. energy: 1.254
local terms energy: -193.511689
where:
bonds (distance) C4'-P energy: -44.155
bonds (distance) P-C4' energy: -33.050
flat angles C4'-P-C4' energy: -42.414
flat angles P-C4'-P energy: -20.382
tors. eta vs tors. theta energy: -53.510
Dist. restrs. and SS energy: 4.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 249
Temperature: 1.221429
Total energy: -630.558847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.558847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.555604 (E_RNA)
where:
Base-Base interactions energy: -431.524
where: short stacking energy: -207.499
Base-Backbone interact. energy: 0.021
local terms energy: -200.052706
where:
bonds (distance) C4'-P energy: -34.188
bonds (distance) P-C4' energy: -41.095
flat angles C4'-P-C4' energy: -43.087
flat angles P-C4'-P energy: -23.647
tors. eta vs tors. theta energy: -58.035
Dist. restrs. and SS energy: 0.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 249
Temperature: 1.285714
Total energy: -543.511327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.511327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.059762 (E_RNA)
where:
Base-Base interactions energy: -373.975
where: short stacking energy: -155.389
Base-Backbone interact. energy: 0.450
local terms energy: -172.534750
where:
bonds (distance) C4'-P energy: -35.788
bonds (distance) P-C4' energy: -26.803
flat angles C4'-P-C4' energy: -47.202
flat angles P-C4'-P energy: -25.940
tors. eta vs tors. theta energy: -36.801
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: 8, replica: 7
=====================================
Write number: 249
Temperature: 1.350000
Total energy: -451.154907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.154907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.515139 (E_RNA)
where:
Base-Base interactions energy: -294.732
where: short stacking energy: -117.744
Base-Backbone interact. energy: -0.971
local terms energy: -159.811941
where:
bonds (distance) C4'-P energy: -49.493
bonds (distance) P-C4' energy: -45.331
flat angles C4'-P-C4' energy: -26.996
flat angles P-C4'-P energy: -22.139
tors. eta vs tors. theta energy: -15.852
Dist. restrs. and SS energy: 4.360 (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: 5
=====================================
Write number: 250
Temperature: 0.900000
Total energy: -848.759870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.759870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.858884 (E_RNA)
where:
Base-Base interactions energy: -590.678
where: short stacking energy: -265.193
Base-Backbone interact. energy: -0.899
local terms energy: -258.281384
where:
bonds (distance) C4'-P energy: -43.449
bonds (distance) P-C4' energy: -48.266
flat angles C4'-P-C4' energy: -54.910
flat angles P-C4'-P energy: -39.762
tors. eta vs tors. theta energy: -71.894
Dist. restrs. and SS energy: 1.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 250
Temperature: 0.964286
Total energy: -787.505201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.505201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.769872 (E_RNA)
where:
Base-Base interactions energy: -549.164
where: short stacking energy: -238.140
Base-Backbone interact. energy: -1.753
local terms energy: -238.852685
where:
bonds (distance) C4'-P energy: -48.918
bonds (distance) P-C4' energy: -46.333
flat angles C4'-P-C4' energy: -47.466
flat angles P-C4'-P energy: -28.892
tors. eta vs tors. theta energy: -67.243
Dist. restrs. and SS energy: 2.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 250
Temperature: 1.028571
Total energy: -748.672533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.672533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -751.495256 (E_RNA)
where:
Base-Base interactions energy: -543.517
where: short stacking energy: -231.804
Base-Backbone interact. energy: -4.086
local terms energy: -203.892275
where:
bonds (distance) C4'-P energy: -33.510
bonds (distance) P-C4' energy: -39.235
flat angles C4'-P-C4' energy: -50.036
flat angles P-C4'-P energy: -23.719
tors. eta vs tors. theta energy: -57.393
Dist. restrs. and SS energy: 2.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 250
Temperature: 1.092857
Total energy: -696.823079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.823079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.043822 (E_RNA)
where:
Base-Base interactions energy: -482.552
where: short stacking energy: -213.804
Base-Backbone interact. energy: 0.562
local terms energy: -215.054138
where:
bonds (distance) C4'-P energy: -41.653
bonds (distance) P-C4' energy: -36.042
flat angles C4'-P-C4' energy: -53.181
flat angles P-C4'-P energy: -28.723
tors. eta vs tors. theta energy: -55.455
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: 8
=====================================
Write number: 250
Temperature: 1.157143
Total energy: -621.259453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.259453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.344160 (E_RNA)
where:
Base-Base interactions energy: -426.034
where: short stacking energy: -196.998
Base-Backbone interact. energy: -1.358
local terms energy: -194.951908
where:
bonds (distance) C4'-P energy: -40.809
bonds (distance) P-C4' energy: -39.538
flat angles C4'-P-C4' energy: -42.885
flat angles P-C4'-P energy: -29.473
tors. eta vs tors. theta energy: -42.247
Dist. restrs. and SS energy: 1.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 250
Temperature: 1.221429
Total energy: -655.172889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.172889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.980868 (E_RNA)
where:
Base-Base interactions energy: -456.247
where: short stacking energy: -175.619
Base-Backbone interact. energy: -0.360
local terms energy: -203.374064
where:
bonds (distance) C4'-P energy: -47.222
bonds (distance) P-C4' energy: -46.447
flat angles C4'-P-C4' energy: -40.378
flat angles P-C4'-P energy: -19.031
tors. eta vs tors. theta energy: -50.296
Dist. restrs. and SS energy: 4.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 250
Temperature: 1.285714
Total energy: -571.892486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.892486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.903668 (E_RNA)
where:
Base-Base interactions energy: -384.926
where: short stacking energy: -169.802
Base-Backbone interact. energy: -1.734
local terms energy: -186.243759
where:
bonds (distance) C4'-P energy: -38.326
bonds (distance) P-C4' energy: -36.894
flat angles C4'-P-C4' energy: -44.496
flat angles P-C4'-P energy: -22.344
tors. eta vs tors. theta energy: -44.183
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: 8, replica: 7
=====================================
Write number: 250
Temperature: 1.350000
Total energy: -430.920249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.920249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.239529 (E_RNA)
where:
Base-Base interactions energy: -309.583
where: short stacking energy: -129.376
Base-Backbone interact. energy: 1.878
local terms energy: -130.534997
where:
bonds (distance) C4'-P energy: -26.568
bonds (distance) P-C4' energy: -31.701
flat angles C4'-P-C4' energy: -43.441
flat angles P-C4'-P energy: -13.364
tors. eta vs tors. theta energy: -15.461
Dist. restrs. and SS energy: 7.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 251
Temperature: 0.900000
Total energy: -829.878163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.878163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.376963 (E_RNA)
where:
Base-Base interactions energy: -578.537
where: short stacking energy: -261.370
Base-Backbone interact. energy: -2.390
local terms energy: -250.449700
where:
bonds (distance) C4'-P energy: -44.821
bonds (distance) P-C4' energy: -46.830
flat angles C4'-P-C4' energy: -51.753
flat angles P-C4'-P energy: -42.964
tors. eta vs tors. theta energy: -64.082
Dist. restrs. and SS energy: 1.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 251
Temperature: 0.964286
Total energy: -757.904848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.904848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.586528 (E_RNA)
where:
Base-Base interactions energy: -522.796
where: short stacking energy: -226.407
Base-Backbone interact. energy: -1.391
local terms energy: -237.399648
where:
bonds (distance) C4'-P energy: -44.558
bonds (distance) P-C4' energy: -40.917
flat angles C4'-P-C4' energy: -51.507
flat angles P-C4'-P energy: -44.913
tors. eta vs tors. theta energy: -55.505
Dist. restrs. and SS energy: 3.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 251
Temperature: 1.028571
Total energy: -755.322209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.322209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.478586 (E_RNA)
where:
Base-Base interactions energy: -553.466
where: short stacking energy: -237.396
Base-Backbone interact. energy: -0.214
local terms energy: -203.798752
where:
bonds (distance) C4'-P energy: -38.207
bonds (distance) P-C4' energy: -35.944
flat angles C4'-P-C4' energy: -45.525
flat angles P-C4'-P energy: -27.288
tors. eta vs tors. theta energy: -56.835
Dist. restrs. and SS energy: 2.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 251
Temperature: 1.092857
Total energy: -692.701183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.701183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.700966 (E_RNA)
where:
Base-Base interactions energy: -472.838
where: short stacking energy: -217.741
Base-Backbone interact. energy: 1.599
local terms energy: -222.461811
where:
bonds (distance) C4'-P energy: -36.735
bonds (distance) P-C4' energy: -50.707
flat angles C4'-P-C4' energy: -47.601
flat angles P-C4'-P energy: -30.010
tors. eta vs tors. theta energy: -57.409
Dist. restrs. and SS energy: 1.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 251
Temperature: 1.157143
Total energy: -665.460569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.460569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.988697 (E_RNA)
where:
Base-Base interactions energy: -458.856
where: short stacking energy: -203.990
Base-Backbone interact. energy: 3.146
local terms energy: -211.278630
where:
bonds (distance) C4'-P energy: -41.861
bonds (distance) P-C4' energy: -30.852
flat angles C4'-P-C4' energy: -47.951
flat angles P-C4'-P energy: -35.003
tors. eta vs tors. theta energy: -55.611
Dist. restrs. and SS energy: 1.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 251
Temperature: 1.221429
Total energy: -628.729113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.729113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.533934 (E_RNA)
where:
Base-Base interactions energy: -430.566
where: short stacking energy: -189.058
Base-Backbone interact. energy: 0.257
local terms energy: -199.225236
where:
bonds (distance) C4'-P energy: -40.321
bonds (distance) P-C4' energy: -47.311
flat angles C4'-P-C4' energy: -39.644
flat angles P-C4'-P energy: -28.983
tors. eta vs tors. theta energy: -42.966
Dist. restrs. and SS energy: 0.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 251
Temperature: 1.285714
Total energy: -585.418958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.418958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.350157 (E_RNA)
where:
Base-Base interactions energy: -405.297
where: short stacking energy: -160.552
Base-Backbone interact. energy: -1.393
local terms energy: -181.659591
where:
bonds (distance) C4'-P energy: -30.418
bonds (distance) P-C4' energy: -33.102
flat angles C4'-P-C4' energy: -39.568
flat angles P-C4'-P energy: -30.960
tors. eta vs tors. theta energy: -47.613
Dist. restrs. and SS energy: 2.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 251
Temperature: 1.350000
Total energy: -493.160197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.160197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.570942 (E_RNA)
where:
Base-Base interactions energy: -336.585
where: short stacking energy: -129.874
Base-Backbone interact. energy: 3.817
local terms energy: -161.802868
where:
bonds (distance) C4'-P energy: -36.569
bonds (distance) P-C4' energy: -34.922
flat angles C4'-P-C4' energy: -43.126
flat angles P-C4'-P energy: -20.443
tors. eta vs tors. theta energy: -26.743
Dist. restrs. and SS energy: 1.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 252
Temperature: 0.900000
Total energy: -834.718924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.718924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.526615 (E_RNA)
where:
Base-Base interactions energy: -588.504
where: short stacking energy: -250.712
Base-Backbone interact. energy: -0.503
local terms energy: -247.519903
where:
bonds (distance) C4'-P energy: -47.721
bonds (distance) P-C4' energy: -50.022
flat angles C4'-P-C4' energy: -46.349
flat angles P-C4'-P energy: -35.545
tors. eta vs tors. theta energy: -67.883
Dist. restrs. and SS energy: 1.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 252
Temperature: 0.964286
Total energy: -772.222067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.222067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.126937 (E_RNA)
where:
Base-Base interactions energy: -541.336
where: short stacking energy: -223.210
Base-Backbone interact. energy: -0.944
local terms energy: -231.846672
where:
bonds (distance) C4'-P energy: -44.421
bonds (distance) P-C4' energy: -48.596
flat angles C4'-P-C4' energy: -53.747
flat angles P-C4'-P energy: -27.525
tors. eta vs tors. theta energy: -57.557
Dist. restrs. and SS energy: 1.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 252
Temperature: 1.028571
Total energy: -779.428530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.428530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.355337 (E_RNA)
where:
Base-Base interactions energy: -555.758
where: short stacking energy: -236.187
Base-Backbone interact. energy: 0.558
local terms energy: -226.154876
where:
bonds (distance) C4'-P energy: -37.334
bonds (distance) P-C4' energy: -36.424
flat angles C4'-P-C4' energy: -50.324
flat angles P-C4'-P energy: -39.336
tors. eta vs tors. theta energy: -62.737
Dist. restrs. and SS energy: 1.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 252
Temperature: 1.092857
Total energy: -689.815141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.815141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.778811 (E_RNA)
where:
Base-Base interactions energy: -497.385
where: short stacking energy: -221.908
Base-Backbone interact. energy: -0.172
local terms energy: -193.221954
where:
bonds (distance) C4'-P energy: -40.660
bonds (distance) P-C4' energy: -36.362
flat angles C4'-P-C4' energy: -44.846
flat angles P-C4'-P energy: -22.374
tors. eta vs tors. theta energy: -48.980
Dist. restrs. and SS energy: 0.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 252
Temperature: 1.157143
Total energy: -625.149962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.149962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.771514 (E_RNA)
where:
Base-Base interactions energy: -438.352
where: short stacking energy: -210.290
Base-Backbone interact. energy: -0.692
local terms energy: -187.728296
where:
bonds (distance) C4'-P energy: -37.597
bonds (distance) P-C4' energy: -40.392
flat angles C4'-P-C4' energy: -40.259
flat angles P-C4'-P energy: -18.486
tors. eta vs tors. theta energy: -50.994
Dist. restrs. and SS energy: 1.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 252
Temperature: 1.221429
Total energy: -660.759339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.759339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.161894 (E_RNA)
where:
Base-Base interactions energy: -475.856
where: short stacking energy: -178.516
Base-Backbone interact. energy: 0.142
local terms energy: -186.447863
where:
bonds (distance) C4'-P energy: -31.565
bonds (distance) P-C4' energy: -41.874
flat angles C4'-P-C4' energy: -41.103
flat angles P-C4'-P energy: -24.259
tors. eta vs tors. theta energy: -47.646
Dist. restrs. and SS energy: 1.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 252
Temperature: 1.285714
Total energy: -569.380609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.380609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.726293 (E_RNA)
where:
Base-Base interactions energy: -396.978
where: short stacking energy: -160.328
Base-Backbone interact. energy: -0.265
local terms energy: -173.483798
where:
bonds (distance) C4'-P energy: -31.292
bonds (distance) P-C4' energy: -39.999
flat angles C4'-P-C4' energy: -27.255
flat angles P-C4'-P energy: -26.766
tors. eta vs tors. theta energy: -48.173
Dist. restrs. and SS energy: 1.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 252
Temperature: 1.350000
Total energy: -468.205197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.205197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.774746 (E_RNA)
where:
Base-Base interactions energy: -333.975
where: short stacking energy: -131.188
Base-Backbone interact. energy: -2.188
local terms energy: -135.611179
where:
bonds (distance) C4'-P energy: -36.011
bonds (distance) P-C4' energy: -29.876
flat angles C4'-P-C4' energy: -32.900
flat angles P-C4'-P energy: -13.704
tors. eta vs tors. theta energy: -23.121
Dist. restrs. and SS energy: 3.570 (S_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: 253
Temperature: 0.900000
Total energy: -799.586545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.586545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.723346 (E_RNA)
where:
Base-Base interactions energy: -564.304
where: short stacking energy: -239.458
Base-Backbone interact. energy: -0.833
local terms energy: -235.586607
where:
bonds (distance) C4'-P energy: -47.103
bonds (distance) P-C4' energy: -36.371
flat angles C4'-P-C4' energy: -52.745
flat angles P-C4'-P energy: -41.747
tors. eta vs tors. theta energy: -57.622
Dist. restrs. and SS energy: 1.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 253
Temperature: 0.964286
Total energy: -791.410787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.410787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.359525 (E_RNA)
where:
Base-Base interactions energy: -561.305
where: short stacking energy: -235.841
Base-Backbone interact. energy: -0.587
local terms energy: -231.467402
where:
bonds (distance) C4'-P energy: -35.848
bonds (distance) P-C4' energy: -48.213
flat angles C4'-P-C4' energy: -51.949
flat angles P-C4'-P energy: -30.735
tors. eta vs tors. theta energy: -64.722
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: 3, replica: 3
=====================================
Write number: 253
Temperature: 1.028571
Total energy: -768.363045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.363045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.043571 (E_RNA)
where:
Base-Base interactions energy: -533.866
where: short stacking energy: -219.178
Base-Backbone interact. energy: -0.326
local terms energy: -238.366342
where:
bonds (distance) C4'-P energy: -40.610
bonds (distance) P-C4' energy: -49.816
flat angles C4'-P-C4' energy: -52.412
flat angles P-C4'-P energy: -39.291
tors. eta vs tors. theta energy: -56.238
Dist. restrs. and SS energy: 3.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 253
Temperature: 1.092857
Total energy: -679.269788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.269788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.834310 (E_RNA)
where:
Base-Base interactions energy: -466.702
where: short stacking energy: -211.273
Base-Backbone interact. energy: -0.421
local terms energy: -212.711197
where:
bonds (distance) C4'-P energy: -30.813
bonds (distance) P-C4' energy: -46.571
flat angles C4'-P-C4' energy: -48.394
flat angles P-C4'-P energy: -32.107
tors. eta vs tors. theta energy: -54.827
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 253
Temperature: 1.157143
Total energy: -620.953916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.953916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.598232 (E_RNA)
where:
Base-Base interactions energy: -426.696
where: short stacking energy: -189.264
Base-Backbone interact. energy: -0.989
local terms energy: -193.912354
where:
bonds (distance) C4'-P energy: -36.861
bonds (distance) P-C4' energy: -48.522
flat angles C4'-P-C4' energy: -41.346
flat angles P-C4'-P energy: -23.056
tors. eta vs tors. theta energy: -44.127
Dist. restrs. and SS energy: 0.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 253
Temperature: 1.221429
Total energy: -651.864831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.864831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.794446 (E_RNA)
where:
Base-Base interactions energy: -458.597
where: short stacking energy: -181.555
Base-Backbone interact. energy: -1.238
local terms energy: -192.959000
where:
bonds (distance) C4'-P energy: -39.676
bonds (distance) P-C4' energy: -42.947
flat angles C4'-P-C4' energy: -44.338
flat angles P-C4'-P energy: -29.196
tors. eta vs tors. theta energy: -36.802
Dist. restrs. and SS energy: 0.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 253
Temperature: 1.285714
Total energy: -552.212611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.212611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.777512 (E_RNA)
where:
Base-Base interactions energy: -371.689
where: short stacking energy: -143.410
Base-Backbone interact. energy: 2.067
local terms energy: -185.155798
where:
bonds (distance) C4'-P energy: -35.556
bonds (distance) P-C4' energy: -47.945
flat angles C4'-P-C4' energy: -49.992
flat angles P-C4'-P energy: -21.401
tors. eta vs tors. theta energy: -30.263
Dist. restrs. and SS energy: 2.565 (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: 7
=====================================
Write number: 253
Temperature: 1.350000
Total energy: -478.800830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.800830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.584701 (E_RNA)
where:
Base-Base interactions energy: -316.304
where: short stacking energy: -152.487
Base-Backbone interact. energy: -0.462
local terms energy: -167.963515
where:
bonds (distance) C4'-P energy: -38.939
bonds (distance) P-C4' energy: -37.810
flat angles C4'-P-C4' energy: -41.435
flat angles P-C4'-P energy: -21.861
tors. eta vs tors. theta energy: -27.919
Dist. restrs. and SS energy: 5.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 254
Temperature: 0.900000
Total energy: -825.990252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.990252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.154800 (E_RNA)
where:
Base-Base interactions energy: -587.725
where: short stacking energy: -238.071
Base-Backbone interact. energy: -0.229
local terms energy: -239.201031
where:
bonds (distance) C4'-P energy: -45.278
bonds (distance) P-C4' energy: -45.385
flat angles C4'-P-C4' energy: -50.745
flat angles P-C4'-P energy: -39.169
tors. eta vs tors. theta energy: -58.624
Dist. restrs. and SS energy: 1.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 254
Temperature: 0.964286
Total energy: -804.857000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.857000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.331079 (E_RNA)
where:
Base-Base interactions energy: -555.869
where: short stacking energy: -225.290
Base-Backbone interact. energy: -0.479
local terms energy: -249.983176
where:
bonds (distance) C4'-P energy: -45.559
bonds (distance) P-C4' energy: -43.272
flat angles C4'-P-C4' energy: -54.475
flat angles P-C4'-P energy: -41.302
tors. eta vs tors. theta energy: -65.375
Dist. restrs. and SS energy: 1.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 254
Temperature: 1.028571
Total energy: -771.460843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.460843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.602480 (E_RNA)
where:
Base-Base interactions energy: -537.880
where: short stacking energy: -227.756
Base-Backbone interact. energy: 1.288
local terms energy: -239.010314
where:
bonds (distance) C4'-P energy: -48.199
bonds (distance) P-C4' energy: -51.389
flat angles C4'-P-C4' energy: -47.460
flat angles P-C4'-P energy: -36.381
tors. eta vs tors. theta energy: -55.581
Dist. restrs. and SS energy: 4.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 254
Temperature: 1.092857
Total energy: -678.639392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.639392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.543451 (E_RNA)
where:
Base-Base interactions energy: -460.278
where: short stacking energy: -207.767
Base-Backbone interact. energy: -0.796
local terms energy: -218.469571
where:
bonds (distance) C4'-P energy: -42.858
bonds (distance) P-C4' energy: -39.638
flat angles C4'-P-C4' energy: -48.703
flat angles P-C4'-P energy: -32.753
tors. eta vs tors. theta energy: -54.518
Dist. restrs. and SS energy: 0.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 254
Temperature: 1.157143
Total energy: -642.775482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.775482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.273530 (E_RNA)
where:
Base-Base interactions energy: -457.847
where: short stacking energy: -180.538
Base-Backbone interact. energy: 0.605
local terms energy: -187.032280
where:
bonds (distance) C4'-P energy: -36.040
bonds (distance) P-C4' energy: -34.865
flat angles C4'-P-C4' energy: -38.977
flat angles P-C4'-P energy: -27.536
tors. eta vs tors. theta energy: -49.615
Dist. restrs. and SS energy: 1.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 254
Temperature: 1.221429
Total energy: -624.997794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.997794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.816919 (E_RNA)
where:
Base-Base interactions energy: -430.781
where: short stacking energy: -193.618
Base-Backbone interact. energy: -0.816
local terms energy: -194.220422
where:
bonds (distance) C4'-P energy: -43.473
bonds (distance) P-C4' energy: -35.464
flat angles C4'-P-C4' energy: -39.931
flat angles P-C4'-P energy: -31.646
tors. eta vs tors. theta energy: -43.707
Dist. restrs. and SS energy: 0.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 254
Temperature: 1.285714
Total energy: -518.340012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.340012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.501309 (E_RNA)
where:
Base-Base interactions energy: -354.971
where: short stacking energy: -155.137
Base-Backbone interact. energy: -0.345
local terms energy: -167.185779
where:
bonds (distance) C4'-P energy: -32.543
bonds (distance) P-C4' energy: -36.360
flat angles C4'-P-C4' energy: -43.694
flat angles P-C4'-P energy: -15.244
tors. eta vs tors. theta energy: -39.344
Dist. restrs. and SS energy: 4.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 254
Temperature: 1.350000
Total energy: -539.340254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.340254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.970096 (E_RNA)
where:
Base-Base interactions energy: -358.003
where: short stacking energy: -144.104
Base-Backbone interact. energy: -0.958
local terms energy: -182.008577
where:
bonds (distance) C4'-P energy: -41.257
bonds (distance) P-C4' energy: -52.129
flat angles C4'-P-C4' energy: -35.817
flat angles P-C4'-P energy: -19.932
tors. eta vs tors. theta energy: -32.875
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: 1, replica: 5
=====================================
Write number: 255
Temperature: 0.900000
Total energy: -819.560574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.560574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.830268 (E_RNA)
where:
Base-Base interactions energy: -578.286
where: short stacking energy: -253.616
Base-Backbone interact. energy: -1.793
local terms energy: -240.751393
where:
bonds (distance) C4'-P energy: -44.111
bonds (distance) P-C4' energy: -47.025
flat angles C4'-P-C4' energy: -52.618
flat angles P-C4'-P energy: -35.008
tors. eta vs tors. theta energy: -61.989
Dist. restrs. and SS energy: 1.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 255
Temperature: 0.964286
Total energy: -810.522871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.522871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.639412 (E_RNA)
where:
Base-Base interactions energy: -574.977
where: short stacking energy: -240.168
Base-Backbone interact. energy: 0.848
local terms energy: -238.511023
where:
bonds (distance) C4'-P energy: -39.596
bonds (distance) P-C4' energy: -50.500
flat angles C4'-P-C4' energy: -47.844
flat angles P-C4'-P energy: -34.166
tors. eta vs tors. theta energy: -66.405
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: 3, replica: 3
=====================================
Write number: 255
Temperature: 1.028571
Total energy: -759.019692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.019692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -763.113657 (E_RNA)
where:
Base-Base interactions energy: -536.067
where: short stacking energy: -232.197
Base-Backbone interact. energy: -0.174
local terms energy: -226.872482
where:
bonds (distance) C4'-P energy: -40.502
bonds (distance) P-C4' energy: -41.667
flat angles C4'-P-C4' energy: -51.269
flat angles P-C4'-P energy: -37.279
tors. eta vs tors. theta energy: -56.156
Dist. restrs. and SS energy: 4.094 (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: 2
=====================================
Write number: 255
Temperature: 1.092857
Total energy: -683.574099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.574099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.599535 (E_RNA)
where:
Base-Base interactions energy: -469.097
where: short stacking energy: -223.222
Base-Backbone interact. energy: -0.122
local terms energy: -215.380830
where:
bonds (distance) C4'-P energy: -41.027
bonds (distance) P-C4' energy: -40.327
flat angles C4'-P-C4' energy: -46.224
flat angles P-C4'-P energy: -28.640
tors. eta vs tors. theta energy: -59.164
Dist. restrs. and SS energy: 1.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 255
Temperature: 1.157143
Total energy: -670.895287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.895287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.468638 (E_RNA)
where:
Base-Base interactions energy: -462.558
where: short stacking energy: -199.301
Base-Backbone interact. energy: 0.831
local terms energy: -209.741699
where:
bonds (distance) C4'-P energy: -39.337
bonds (distance) P-C4' energy: -37.712
flat angles C4'-P-C4' energy: -53.504
flat angles P-C4'-P energy: -23.349
tors. eta vs tors. theta energy: -55.839
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: 6, replica: 7
=====================================
Write number: 255
Temperature: 1.221429
Total energy: -560.349601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.349601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.710530 (E_RNA)
where:
Base-Base interactions energy: -385.619
where: short stacking energy: -153.990
Base-Backbone interact. energy: -0.734
local terms energy: -177.357275
where:
bonds (distance) C4'-P energy: -39.042
bonds (distance) P-C4' energy: -29.589
flat angles C4'-P-C4' energy: -43.555
flat angles P-C4'-P energy: -28.090
tors. eta vs tors. theta energy: -37.080
Dist. restrs. and SS energy: 3.361 (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: 1
=====================================
Write number: 255
Temperature: 1.285714
Total energy: -583.555689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.555689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.999701 (E_RNA)
where:
Base-Base interactions energy: -394.389
where: short stacking energy: -178.178
Base-Backbone interact. energy: -0.214
local terms energy: -190.396611
where:
bonds (distance) C4'-P energy: -32.321
bonds (distance) P-C4' energy: -40.813
flat angles C4'-P-C4' energy: -49.372
flat angles P-C4'-P energy: -27.416
tors. eta vs tors. theta energy: -40.474
Dist. restrs. and SS energy: 1.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 255
Temperature: 1.350000
Total energy: -540.584376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.584376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.446201 (E_RNA)
where:
Base-Base interactions energy: -379.611
where: short stacking energy: -149.700
Base-Backbone interact. energy: -2.224
local terms energy: -159.611203
where:
bonds (distance) C4'-P energy: -34.896
bonds (distance) P-C4' energy: -37.307
flat angles C4'-P-C4' energy: -35.844
flat angles P-C4'-P energy: -25.211
tors. eta vs tors. theta energy: -26.353
Dist. restrs. and SS energy: 0.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 256
Temperature: 0.900000
Total energy: -812.545245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.545245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.212529 (E_RNA)
where:
Base-Base interactions energy: -571.748
where: short stacking energy: -243.234
Base-Backbone interact. energy: 0.546
local terms energy: -243.010615
where:
bonds (distance) C4'-P energy: -47.429
bonds (distance) P-C4' energy: -45.796
flat angles C4'-P-C4' energy: -51.593
flat angles P-C4'-P energy: -34.654
tors. eta vs tors. theta energy: -63.539
Dist. restrs. and SS energy: 1.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 256
Temperature: 0.964286
Total energy: -808.489156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.489156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.433154 (E_RNA)
where:
Base-Base interactions energy: -562.509
where: short stacking energy: -246.839
Base-Backbone interact. energy: -2.302
local terms energy: -244.622246
where:
bonds (distance) C4'-P energy: -46.468
bonds (distance) P-C4' energy: -48.741
flat angles C4'-P-C4' energy: -54.682
flat angles P-C4'-P energy: -33.888
tors. eta vs tors. theta energy: -60.843
Dist. restrs. and SS energy: 0.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 256
Temperature: 1.028571
Total energy: -767.403713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.403713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.903600 (E_RNA)
where:
Base-Base interactions energy: -548.184
where: short stacking energy: -221.791
Base-Backbone interact. energy: -1.273
local terms energy: -223.446065
where:
bonds (distance) C4'-P energy: -41.767
bonds (distance) P-C4' energy: -44.660
flat angles C4'-P-C4' energy: -50.145
flat angles P-C4'-P energy: -32.465
tors. eta vs tors. theta energy: -54.409
Dist. restrs. and SS energy: 5.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 256
Temperature: 1.092857
Total energy: -673.000116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.000116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.107253 (E_RNA)
where:
Base-Base interactions energy: -441.298
where: short stacking energy: -202.560
Base-Backbone interact. energy: -0.153
local terms energy: -232.655931
where:
bonds (distance) C4'-P energy: -41.896
bonds (distance) P-C4' energy: -48.940
flat angles C4'-P-C4' energy: -51.691
flat angles P-C4'-P energy: -35.698
tors. eta vs tors. theta energy: -54.430
Dist. restrs. and SS energy: 1.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 256
Temperature: 1.157143
Total energy: -670.250843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.250843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.477949 (E_RNA)
where:
Base-Base interactions energy: -474.497
where: short stacking energy: -217.223
Base-Backbone interact. energy: -0.200
local terms energy: -196.781316
where:
bonds (distance) C4'-P energy: -37.766
bonds (distance) P-C4' energy: -33.077
flat angles C4'-P-C4' energy: -47.342
flat angles P-C4'-P energy: -26.974
tors. eta vs tors. theta energy: -51.622
Dist. restrs. and SS energy: 1.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 256
Temperature: 1.221429
Total energy: -540.694352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.694352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.441976 (E_RNA)
where:
Base-Base interactions energy: -369.873
where: short stacking energy: -169.659
Base-Backbone interact. energy: 0.348
local terms energy: -174.916835
where:
bonds (distance) C4'-P energy: -32.169
bonds (distance) P-C4' energy: -39.712
flat angles C4'-P-C4' energy: -41.801
flat angles P-C4'-P energy: -23.437
tors. eta vs tors. theta energy: -37.798
Dist. restrs. and SS energy: 3.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 256
Temperature: 1.285714
Total energy: -585.977932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.977932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.359634 (E_RNA)
where:
Base-Base interactions energy: -403.445
where: short stacking energy: -154.416
Base-Backbone interact. energy: -0.879
local terms energy: -183.036080
where:
bonds (distance) C4'-P energy: -29.468
bonds (distance) P-C4' energy: -47.973
flat angles C4'-P-C4' energy: -46.503
flat angles P-C4'-P energy: -26.594
tors. eta vs tors. theta energy: -32.499
Dist. restrs. and SS energy: 1.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 256
Temperature: 1.350000
Total energy: -528.349167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.349167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.875636 (E_RNA)
where:
Base-Base interactions energy: -358.882
where: short stacking energy: -131.878
Base-Backbone interact. energy: 1.145
local terms energy: -172.139455
where:
bonds (distance) C4'-P energy: -39.129
bonds (distance) P-C4' energy: -43.988
flat angles C4'-P-C4' energy: -33.399
flat angles P-C4'-P energy: -23.866
tors. eta vs tors. theta energy: -31.756
Dist. restrs. and SS energy: 1.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 257
Temperature: 0.900000
Total energy: -818.678435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.678435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.504666 (E_RNA)
where:
Base-Base interactions energy: -581.858
where: short stacking energy: -226.751
Base-Backbone interact. energy: 0.396
local terms energy: -238.042706
where:
bonds (distance) C4'-P energy: -44.970
bonds (distance) P-C4' energy: -50.465
flat angles C4'-P-C4' energy: -51.028
flat angles P-C4'-P energy: -33.478
tors. eta vs tors. theta energy: -58.102
Dist. restrs. and SS energy: 0.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 257
Temperature: 0.964286
Total energy: -800.284200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.284200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.528505 (E_RNA)
where:
Base-Base interactions energy: -564.321
where: short stacking energy: -236.705
Base-Backbone interact. energy: -1.941
local terms energy: -235.266581
where:
bonds (distance) C4'-P energy: -45.290
bonds (distance) P-C4' energy: -39.435
flat angles C4'-P-C4' energy: -56.883
flat angles P-C4'-P energy: -27.810
tors. eta vs tors. theta energy: -65.848
Dist. restrs. and SS energy: 1.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 257
Temperature: 1.028571
Total energy: -741.307988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.307988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -746.828802 (E_RNA)
where:
Base-Base interactions energy: -536.469
where: short stacking energy: -214.712
Base-Backbone interact. energy: -0.742
local terms energy: -209.617289
where:
bonds (distance) C4'-P energy: -45.223
bonds (distance) P-C4' energy: -36.456
flat angles C4'-P-C4' energy: -54.378
flat angles P-C4'-P energy: -27.273
tors. eta vs tors. theta energy: -46.286
Dist. restrs. and SS energy: 5.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 257
Temperature: 1.092857
Total energy: -673.793036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.793036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.358136 (E_RNA)
where:
Base-Base interactions energy: -453.590
where: short stacking energy: -187.450
Base-Backbone interact. energy: 0.060
local terms energy: -220.827772
where:
bonds (distance) C4'-P energy: -36.500
bonds (distance) P-C4' energy: -52.441
flat angles C4'-P-C4' energy: -40.351
flat angles P-C4'-P energy: -33.712
tors. eta vs tors. theta energy: -57.824
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 257
Temperature: 1.157143
Total energy: -670.672482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.672482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.022969 (E_RNA)
where:
Base-Base interactions energy: -443.346
where: short stacking energy: -195.095
Base-Backbone interact. energy: -0.161
local terms energy: -227.515843
where:
bonds (distance) C4'-P energy: -47.283
bonds (distance) P-C4' energy: -44.306
flat angles C4'-P-C4' energy: -47.639
flat angles P-C4'-P energy: -35.925
tors. eta vs tors. theta energy: -52.363
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: 7
=====================================
Write number: 257
Temperature: 1.221429
Total energy: -574.418664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.418664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.262493 (E_RNA)
where:
Base-Base interactions energy: -400.295
where: short stacking energy: -172.026
Base-Backbone interact. energy: 2.717
local terms energy: -179.685337
where:
bonds (distance) C4'-P energy: -37.517
bonds (distance) P-C4' energy: -38.805
flat angles C4'-P-C4' energy: -45.288
flat angles P-C4'-P energy: -21.226
tors. eta vs tors. theta energy: -36.849
Dist. restrs. and SS energy: 2.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 257
Temperature: 1.285714
Total energy: -593.965183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.965183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.063914 (E_RNA)
where:
Base-Base interactions energy: -419.364
where: short stacking energy: -175.217
Base-Backbone interact. energy: -0.774
local terms energy: -174.925269
where:
bonds (distance) C4'-P energy: -37.280
bonds (distance) P-C4' energy: -32.965
flat angles C4'-P-C4' energy: -45.590
flat angles P-C4'-P energy: -23.442
tors. eta vs tors. theta energy: -35.649
Dist. restrs. and SS energy: 1.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 257
Temperature: 1.350000
Total energy: -539.453639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.453639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.830403 (E_RNA)
where:
Base-Base interactions energy: -377.428
where: short stacking energy: -160.810
Base-Backbone interact. energy: 0.686
local terms energy: -165.088216
where:
bonds (distance) C4'-P energy: -30.693
bonds (distance) P-C4' energy: -30.763
flat angles C4'-P-C4' energy: -39.797
flat angles P-C4'-P energy: -27.184
tors. eta vs tors. theta energy: -36.652
Dist. restrs. and SS energy: 2.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 258
Temperature: 0.900000
Total energy: -827.022837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.022837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.556926 (E_RNA)
where:
Base-Base interactions energy: -582.399
where: short stacking energy: -249.356
Base-Backbone interact. energy: 0.497
local terms energy: -246.654589
where:
bonds (distance) C4'-P energy: -42.419
bonds (distance) P-C4' energy: -46.649
flat angles C4'-P-C4' energy: -52.227
flat angles P-C4'-P energy: -38.848
tors. eta vs tors. theta energy: -66.512
Dist. restrs. and SS energy: 1.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 258
Temperature: 0.964286
Total energy: -794.176268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.176268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.067696 (E_RNA)
where:
Base-Base interactions energy: -567.201
where: short stacking energy: -232.733
Base-Backbone interact. energy: -1.003
local terms energy: -227.863415
where:
bonds (distance) C4'-P energy: -40.759
bonds (distance) P-C4' energy: -44.232
flat angles C4'-P-C4' energy: -56.508
flat angles P-C4'-P energy: -29.511
tors. eta vs tors. theta energy: -56.854
Dist. restrs. and SS energy: 1.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 258
Temperature: 1.028571
Total energy: -753.847310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.847310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.399703 (E_RNA)
where:
Base-Base interactions energy: -548.067
where: short stacking energy: -220.952
Base-Backbone interact. energy: -1.565
local terms energy: -208.768150
where:
bonds (distance) C4'-P energy: -38.500
bonds (distance) P-C4' energy: -38.768
flat angles C4'-P-C4' energy: -50.203
flat angles P-C4'-P energy: -29.746
tors. eta vs tors. theta energy: -51.550
Dist. restrs. and SS energy: 4.552 (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: 8
=====================================
Write number: 258
Temperature: 1.092857
Total energy: -668.176360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.176360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.693175 (E_RNA)
where:
Base-Base interactions energy: -446.081
where: short stacking energy: -206.629
Base-Backbone interact. energy: -0.363
local terms energy: -222.248991
where:
bonds (distance) C4'-P energy: -52.954
bonds (distance) P-C4' energy: -38.461
flat angles C4'-P-C4' energy: -46.687
flat angles P-C4'-P energy: -33.065
tors. eta vs tors. theta energy: -51.082
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 258
Temperature: 1.157143
Total energy: -643.744425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.744425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.613265 (E_RNA)
where:
Base-Base interactions energy: -426.445
where: short stacking energy: -197.132
Base-Backbone interact. energy: -0.158
local terms energy: -219.010056
where:
bonds (distance) C4'-P energy: -42.058
bonds (distance) P-C4' energy: -50.804
flat angles C4'-P-C4' energy: -45.997
flat angles P-C4'-P energy: -28.343
tors. eta vs tors. theta energy: -51.808
Dist. restrs. and SS energy: 1.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 258
Temperature: 1.221429
Total energy: -579.551757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.551757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.241425 (E_RNA)
where:
Base-Base interactions energy: -382.072
where: short stacking energy: -160.757
Base-Backbone interact. energy: -0.691
local terms energy: -200.478314
where:
bonds (distance) C4'-P energy: -40.067
bonds (distance) P-C4' energy: -47.959
flat angles C4'-P-C4' energy: -48.413
flat angles P-C4'-P energy: -28.119
tors. eta vs tors. theta energy: -35.921
Dist. restrs. and SS energy: 3.690 (S_DIST_RNA)
chem. 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: 1.285714
Total energy: -558.287212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.287212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.123638 (E_RNA)
where:
Base-Base interactions energy: -393.679
where: short stacking energy: -180.146
Base-Backbone interact. energy: -1.335
local terms energy: -166.110194
where:
bonds (distance) C4'-P energy: -42.602
bonds (distance) P-C4' energy: -36.875
flat angles C4'-P-C4' energy: -34.706
flat angles P-C4'-P energy: -15.586
tors. eta vs tors. theta energy: -36.341
Dist. restrs. and SS energy: 2.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 258
Temperature: 1.350000
Total energy: -565.881002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.881002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.595035 (E_RNA)
where:
Base-Base interactions energy: -396.464
where: short stacking energy: -155.991
Base-Backbone interact. energy: -0.499
local terms energy: -169.632331
where:
bonds (distance) C4'-P energy: -31.434
bonds (distance) P-C4' energy: -36.810
flat angles C4'-P-C4' energy: -46.357
flat angles P-C4'-P energy: -16.341
tors. eta vs tors. theta energy: -38.691
Dist. restrs. and SS energy: 0.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 259
Temperature: 0.900000
Total energy: -841.301097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.301097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.482975 (E_RNA)
where:
Base-Base interactions energy: -599.559
where: short stacking energy: -252.343
Base-Backbone interact. energy: -0.843
local terms energy: -242.080828
where:
bonds (distance) C4'-P energy: -37.872
bonds (distance) P-C4' energy: -50.520
flat angles C4'-P-C4' energy: -52.408
flat angles P-C4'-P energy: -35.460
tors. eta vs tors. theta energy: -65.821
Dist. restrs. and SS energy: 1.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 259
Temperature: 0.964286
Total energy: -826.037134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.037134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.775443 (E_RNA)
where:
Base-Base interactions energy: -584.702
where: short stacking energy: -245.155
Base-Backbone interact. energy: -0.814
local terms energy: -242.259275
where:
bonds (distance) C4'-P energy: -45.717
bonds (distance) P-C4' energy: -49.370
flat angles C4'-P-C4' energy: -51.996
flat angles P-C4'-P energy: -30.132
tors. eta vs tors. theta energy: -65.044
Dist. restrs. and SS energy: 1.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 259
Temperature: 1.028571
Total energy: -745.858514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.858514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.377618 (E_RNA)
where:
Base-Base interactions energy: -547.851
where: short stacking energy: -222.099
Base-Backbone interact. energy: 5.248
local terms energy: -206.774723
where:
bonds (distance) C4'-P energy: -48.927
bonds (distance) P-C4' energy: -46.986
flat angles C4'-P-C4' energy: -37.452
flat angles P-C4'-P energy: -25.425
tors. eta vs tors. theta energy: -47.985
Dist. restrs. and SS energy: 3.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 259
Temperature: 1.092857
Total energy: -661.016454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.016454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.621132 (E_RNA)
where:
Base-Base interactions energy: -449.609
where: short stacking energy: -201.082
Base-Backbone interact. energy: -1.036
local terms energy: -211.976761
where:
bonds (distance) C4'-P energy: -52.531
bonds (distance) P-C4' energy: -38.635
flat angles C4'-P-C4' energy: -45.990
flat angles P-C4'-P energy: -25.623
tors. eta vs tors. theta energy: -49.196
Dist. restrs. and SS energy: 1.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 259
Temperature: 1.157143
Total energy: -649.832888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.832888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.531870 (E_RNA)
where:
Base-Base interactions energy: -444.059
where: short stacking energy: -190.123
Base-Backbone interact. energy: -0.170
local terms energy: -206.302759
where:
bonds (distance) C4'-P energy: -37.461
bonds (distance) P-C4' energy: -42.750
flat angles C4'-P-C4' energy: -45.154
flat angles P-C4'-P energy: -32.513
tors. eta vs tors. theta energy: -48.425
Dist. restrs. and SS energy: 0.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 259
Temperature: 1.221429
Total energy: -578.861796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.861796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.696555 (E_RNA)
where:
Base-Base interactions energy: -393.259
where: short stacking energy: -182.806
Base-Backbone interact. energy: -1.351
local terms energy: -185.086394
where:
bonds (distance) C4'-P energy: -42.964
bonds (distance) P-C4' energy: -31.698
flat angles C4'-P-C4' energy: -49.743
flat angles P-C4'-P energy: -17.995
tors. eta vs tors. theta energy: -42.687
Dist. restrs. and SS energy: 0.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 259
Temperature: 1.285714
Total energy: -524.030544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.030544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.608625 (E_RNA)
where:
Base-Base interactions energy: -366.939
where: short stacking energy: -164.471
Base-Backbone interact. energy: -1.888
local terms energy: -157.781453
where:
bonds (distance) C4'-P energy: -20.562
bonds (distance) P-C4' energy: -35.138
flat angles C4'-P-C4' energy: -41.955
flat angles P-C4'-P energy: -22.780
tors. eta vs tors. theta energy: -37.346
Dist. restrs. and SS energy: 2.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 259
Temperature: 1.350000
Total energy: -536.892175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.892175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.884760 (E_RNA)
where:
Base-Base interactions energy: -371.207
where: short stacking energy: -155.802
Base-Backbone interact. energy: -0.473
local terms energy: -166.205336
where:
bonds (distance) C4'-P energy: -27.554
bonds (distance) P-C4' energy: -29.079
flat angles C4'-P-C4' energy: -42.903
flat angles P-C4'-P energy: -29.295
tors. eta vs tors. theta energy: -37.375
Dist. restrs. and SS energy: 0.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 260
Temperature: 0.900000
Total energy: -815.152050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.152050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.059962 (E_RNA)
where:
Base-Base interactions energy: -568.592
where: short stacking energy: -232.716
Base-Backbone interact. energy: -0.440
local terms energy: -248.028010
where:
bonds (distance) C4'-P energy: -43.023
bonds (distance) P-C4' energy: -48.922
flat angles C4'-P-C4' energy: -54.404
flat angles P-C4'-P energy: -39.718
tors. eta vs tors. theta energy: -61.961
Dist. restrs. and SS energy: 1.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 260
Temperature: 0.964286
Total energy: -836.171370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.171370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.723114 (E_RNA)
where:
Base-Base interactions energy: -588.052
where: short stacking energy: -237.744
Base-Backbone interact. energy: -1.708
local terms energy: -246.963688
where:
bonds (distance) C4'-P energy: -46.009
bonds (distance) P-C4' energy: -48.657
flat angles C4'-P-C4' energy: -50.515
flat angles P-C4'-P energy: -37.976
tors. eta vs tors. theta energy: -63.807
Dist. restrs. and SS energy: 0.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 260
Temperature: 1.028571
Total energy: -729.992630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.992630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.661837 (E_RNA)
where:
Base-Base interactions energy: -519.715
where: short stacking energy: -224.801
Base-Backbone interact. energy: -0.855
local terms energy: -213.092645
where:
bonds (distance) C4'-P energy: -41.789
bonds (distance) P-C4' energy: -39.295
flat angles C4'-P-C4' energy: -47.467
flat angles P-C4'-P energy: -28.644
tors. eta vs tors. theta energy: -55.898
Dist. restrs. and SS energy: 3.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 260
Temperature: 1.092857
Total energy: -671.049146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.049146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.304168 (E_RNA)
where:
Base-Base interactions energy: -491.086
where: short stacking energy: -228.098
Base-Backbone interact. energy: -1.644
local terms energy: -179.574936
where:
bonds (distance) C4'-P energy: -29.884
bonds (distance) P-C4' energy: -24.983
flat angles C4'-P-C4' energy: -37.518
flat angles P-C4'-P energy: -33.194
tors. eta vs tors. theta energy: -53.995
Dist. restrs. and SS energy: 1.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 260
Temperature: 1.157143
Total energy: -624.308818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.308818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.476181 (E_RNA)
where:
Base-Base interactions energy: -434.992
where: short stacking energy: -189.190
Base-Backbone interact. energy: -0.942
local terms energy: -189.541873
where:
bonds (distance) C4'-P energy: -35.404
bonds (distance) P-C4' energy: -44.321
flat angles C4'-P-C4' energy: -44.028
flat angles P-C4'-P energy: -21.345
tors. eta vs tors. theta energy: -44.443
Dist. restrs. and SS energy: 1.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 260
Temperature: 1.221429
Total energy: -631.782859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.782859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.877725 (E_RNA)
where:
Base-Base interactions energy: -423.538
where: short stacking energy: -195.500
Base-Backbone interact. energy: -0.641
local terms energy: -208.698621
where:
bonds (distance) C4'-P energy: -33.532
bonds (distance) P-C4' energy: -47.434
flat angles C4'-P-C4' energy: -50.025
flat angles P-C4'-P energy: -26.892
tors. eta vs tors. theta energy: -50.815
Dist. restrs. and SS energy: 1.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 260
Temperature: 1.285714
Total energy: -557.514574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.514574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.186919 (E_RNA)
where:
Base-Base interactions energy: -396.899
where: short stacking energy: -172.604
Base-Backbone interact. energy: 0.286
local terms energy: -161.574287
where:
bonds (distance) C4'-P energy: -28.920
bonds (distance) P-C4' energy: -37.358
flat angles C4'-P-C4' energy: -38.252
flat angles P-C4'-P energy: -19.824
tors. eta vs tors. theta energy: -37.220
Dist. restrs. and SS energy: 0.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 260
Temperature: 1.350000
Total energy: -495.283457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.283457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.096939 (E_RNA)
where:
Base-Base interactions energy: -335.290
where: short stacking energy: -136.280
Base-Backbone interact. energy: 1.422
local terms energy: -166.229127
where:
bonds (distance) C4'-P energy: -38.908
bonds (distance) P-C4' energy: -35.158
flat angles C4'-P-C4' energy: -39.753
flat angles P-C4'-P energy: -19.530
tors. eta vs tors. theta energy: -32.879
Dist. restrs. and SS energy: 4.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 261
Temperature: 0.900000
Total energy: -816.881567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.881567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.530951 (E_RNA)
where:
Base-Base interactions energy: -570.091
where: short stacking energy: -236.483
Base-Backbone interact. energy: -1.059
local terms energy: -247.381252
where:
bonds (distance) C4'-P energy: -51.701
bonds (distance) P-C4' energy: -44.586
flat angles C4'-P-C4' energy: -51.021
flat angles P-C4'-P energy: -39.982
tors. eta vs tors. theta energy: -60.091
Dist. restrs. and SS energy: 1.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 261
Temperature: 0.964286
Total energy: -834.432857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.432857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.399515 (E_RNA)
where:
Base-Base interactions energy: -599.708
where: short stacking energy: -244.531
Base-Backbone interact. energy: -1.645
local terms energy: -234.046983
where:
bonds (distance) C4'-P energy: -39.664
bonds (distance) P-C4' energy: -41.669
flat angles C4'-P-C4' energy: -54.194
flat angles P-C4'-P energy: -33.845
tors. eta vs tors. theta energy: -64.675
Dist. restrs. and SS energy: 0.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 261
Temperature: 1.028571
Total energy: -768.486564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.486564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.610447 (E_RNA)
where:
Base-Base interactions energy: -553.526
where: short stacking energy: -229.766
Base-Backbone interact. energy: 3.258
local terms energy: -223.342823
where:
bonds (distance) C4'-P energy: -45.063
bonds (distance) P-C4' energy: -44.555
flat angles C4'-P-C4' energy: -46.299
flat angles P-C4'-P energy: -32.401
tors. eta vs tors. theta energy: -55.024
Dist. restrs. and SS energy: 5.124 (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: 8
=====================================
Write number: 261
Temperature: 1.092857
Total energy: -692.909798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.909798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.956465 (E_RNA)
where:
Base-Base interactions energy: -463.457
where: short stacking energy: -202.747
Base-Backbone interact. energy: -0.854
local terms energy: -229.645185
where:
bonds (distance) C4'-P energy: -44.932
bonds (distance) P-C4' energy: -43.311
flat angles C4'-P-C4' energy: -51.082
flat angles P-C4'-P energy: -38.254
tors. eta vs tors. theta energy: -52.067
Dist. restrs. and SS energy: 1.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 261
Temperature: 1.157143
Total energy: -661.938549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.938549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.578029 (E_RNA)
where:
Base-Base interactions energy: -442.915
where: short stacking energy: -202.753
Base-Backbone interact. energy: 0.037
local terms energy: -219.926022
where:
bonds (distance) C4'-P energy: -47.259
bonds (distance) P-C4' energy: -38.298
flat angles C4'-P-C4' energy: -46.929
flat angles P-C4'-P energy: -33.782
tors. eta vs tors. theta energy: -53.658
Dist. restrs. and SS energy: 0.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 261
Temperature: 1.221429
Total energy: -627.030940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.030940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.194617 (E_RNA)
where:
Base-Base interactions energy: -410.770
where: short stacking energy: -191.248
Base-Backbone interact. energy: 1.523
local terms energy: -217.947397
where:
bonds (distance) C4'-P energy: -40.844
bonds (distance) P-C4' energy: -41.408
flat angles C4'-P-C4' energy: -47.126
flat angles P-C4'-P energy: -34.331
tors. eta vs tors. theta energy: -54.238
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: 7, replica: 1
=====================================
Write number: 261
Temperature: 1.285714
Total energy: -574.160151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.160151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.007449 (E_RNA)
where:
Base-Base interactions energy: -391.206
where: short stacking energy: -160.708
Base-Backbone interact. energy: -1.447
local terms energy: -182.354400
where:
bonds (distance) C4'-P energy: -43.640
bonds (distance) P-C4' energy: -42.908
flat angles C4'-P-C4' energy: -35.872
flat angles P-C4'-P energy: -23.301
tors. eta vs tors. theta energy: -36.633
Dist. restrs. and SS energy: 0.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 261
Temperature: 1.350000
Total energy: -504.529983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.529983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.631719 (E_RNA)
where:
Base-Base interactions energy: -344.982
where: short stacking energy: -153.216
Base-Backbone interact. energy: 3.353
local terms energy: -169.002741
where:
bonds (distance) C4'-P energy: -39.066
bonds (distance) P-C4' energy: -38.806
flat angles C4'-P-C4' energy: -37.410
flat angles P-C4'-P energy: -24.329
tors. eta vs tors. theta energy: -29.392
Dist. restrs. and SS energy: 6.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 262
Temperature: 0.900000
Total energy: -811.821229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.821229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.164850 (E_RNA)
where:
Base-Base interactions energy: -572.893
where: short stacking energy: -249.107
Base-Backbone interact. energy: 0.531
local terms energy: -240.802137
where:
bonds (distance) C4'-P energy: -39.734
bonds (distance) P-C4' energy: -46.255
flat angles C4'-P-C4' energy: -57.481
flat angles P-C4'-P energy: -30.048
tors. eta vs tors. theta energy: -67.286
Dist. restrs. and SS energy: 1.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 262
Temperature: 0.964286
Total energy: -819.383638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.383638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.957142 (E_RNA)
where:
Base-Base interactions energy: -570.515
where: short stacking energy: -233.550
Base-Backbone interact. energy: -2.250
local terms energy: -248.192828
where:
bonds (distance) C4'-P energy: -47.732
bonds (distance) P-C4' energy: -53.687
flat angles C4'-P-C4' energy: -48.729
flat angles P-C4'-P energy: -35.603
tors. eta vs tors. theta energy: -62.441
Dist. restrs. and SS energy: 1.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 262
Temperature: 1.028571
Total energy: -765.097330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.097330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.324520 (E_RNA)
where:
Base-Base interactions energy: -548.214
where: short stacking energy: -235.751
Base-Backbone interact. energy: -0.508
local terms energy: -221.602555
where:
bonds (distance) C4'-P energy: -46.747
bonds (distance) P-C4' energy: -39.944
flat angles C4'-P-C4' energy: -50.282
flat angles P-C4'-P energy: -29.723
tors. eta vs tors. theta energy: -54.907
Dist. restrs. and SS energy: 5.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 262
Temperature: 1.092857
Total energy: -687.401349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.401349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.863912 (E_RNA)
where:
Base-Base interactions energy: -461.779
where: short stacking energy: -207.092
Base-Backbone interact. energy: 0.258
local terms energy: -226.342952
where:
bonds (distance) C4'-P energy: -49.804
bonds (distance) P-C4' energy: -43.692
flat angles C4'-P-C4' energy: -46.567
flat angles P-C4'-P energy: -32.097
tors. eta vs tors. theta energy: -54.183
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: 5, replica: 2
=====================================
Write number: 262
Temperature: 1.157143
Total energy: -661.321923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.321923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.356917 (E_RNA)
where:
Base-Base interactions energy: -450.772
where: short stacking energy: -201.036
Base-Backbone interact. energy: -1.238
local terms energy: -210.689598
where:
bonds (distance) C4'-P energy: -47.656
bonds (distance) P-C4' energy: -41.754
flat angles C4'-P-C4' energy: -45.698
flat angles P-C4'-P energy: -17.447
tors. eta vs tors. theta energy: -58.135
Dist. restrs. and SS energy: 1.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 262
Temperature: 1.221429
Total energy: -607.047714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.047714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.545303 (E_RNA)
where:
Base-Base interactions energy: -404.653
where: short stacking energy: -186.035
Base-Backbone interact. energy: 0.547
local terms energy: -204.438923
where:
bonds (distance) C4'-P energy: -37.527
bonds (distance) P-C4' energy: -49.855
flat angles C4'-P-C4' energy: -43.625
flat angles P-C4'-P energy: -26.053
tors. eta vs tors. theta energy: -47.379
Dist. restrs. and SS energy: 1.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 262
Temperature: 1.285714
Total energy: -564.731457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.731457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.330242 (E_RNA)
where:
Base-Base interactions energy: -382.992
where: short stacking energy: -160.372
Base-Backbone interact. energy: -0.658
local terms energy: -181.680085
where:
bonds (distance) C4'-P energy: -36.890
bonds (distance) P-C4' energy: -35.820
flat angles C4'-P-C4' energy: -45.281
flat angles P-C4'-P energy: -24.719
tors. eta vs tors. theta energy: -38.971
Dist. restrs. and SS energy: 0.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 262
Temperature: 1.350000
Total energy: -518.255930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.255930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.851875 (E_RNA)
where:
Base-Base interactions energy: -364.402
where: short stacking energy: -152.254
Base-Backbone interact. energy: -1.451
local terms energy: -154.999511
where:
bonds (distance) C4'-P energy: -32.548
bonds (distance) P-C4' energy: -38.417
flat angles C4'-P-C4' energy: -28.084
flat angles P-C4'-P energy: -28.590
tors. eta vs tors. theta energy: -27.361
Dist. restrs. and SS energy: 2.596 (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: 4
=====================================
Write number: 263
Temperature: 0.900000
Total energy: -801.938737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.938737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.454367 (E_RNA)
where:
Base-Base interactions energy: -569.202
where: short stacking energy: -246.609
Base-Backbone interact. energy: -2.917
local terms energy: -236.335253
where:
bonds (distance) C4'-P energy: -40.809
bonds (distance) P-C4' energy: -47.299
flat angles C4'-P-C4' energy: -55.525
flat angles P-C4'-P energy: -26.950
tors. eta vs tors. theta energy: -65.753
Dist. restrs. and SS energy: 6.516 (S_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: 263
Temperature: 0.964286
Total energy: -790.066006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.066006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.288163 (E_RNA)
where:
Base-Base interactions energy: -546.283
where: short stacking energy: -237.294
Base-Backbone interact. energy: -0.241
local terms energy: -247.764413
where:
bonds (distance) C4'-P energy: -47.674
bonds (distance) P-C4' energy: -48.992
flat angles C4'-P-C4' energy: -53.368
flat angles P-C4'-P energy: -34.202
tors. eta vs tors. theta energy: -63.529
Dist. restrs. and SS energy: 4.222 (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: 5
=====================================
Write number: 263
Temperature: 1.028571
Total energy: -773.395864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.395864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.917405 (E_RNA)
where:
Base-Base interactions energy: -562.849
where: short stacking energy: -224.359
Base-Backbone interact. energy: -0.693
local terms energy: -212.375495
where:
bonds (distance) C4'-P energy: -35.664
bonds (distance) P-C4' energy: -40.379
flat angles C4'-P-C4' energy: -46.391
flat angles P-C4'-P energy: -27.169
tors. eta vs tors. theta energy: -62.772
Dist. restrs. and SS energy: 2.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 263
Temperature: 1.092857
Total energy: -689.972243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.972243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.363040 (E_RNA)
where:
Base-Base interactions energy: -465.279
where: short stacking energy: -214.234
Base-Backbone interact. energy: -0.136
local terms energy: -224.948195
where:
bonds (distance) C4'-P energy: -37.129
bonds (distance) P-C4' energy: -42.933
flat angles C4'-P-C4' energy: -49.557
flat angles P-C4'-P energy: -36.397
tors. eta vs tors. theta energy: -58.932
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: 5, replica: 8
=====================================
Write number: 263
Temperature: 1.157143
Total energy: -655.621875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.621875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.867638 (E_RNA)
where:
Base-Base interactions energy: -447.646
where: short stacking energy: -207.113
Base-Backbone interact. energy: -0.235
local terms energy: -208.986607
where:
bonds (distance) C4'-P energy: -45.988
bonds (distance) P-C4' energy: -33.306
flat angles C4'-P-C4' energy: -43.105
flat angles P-C4'-P energy: -31.744
tors. eta vs tors. theta energy: -54.843
Dist. restrs. and SS energy: 1.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 263
Temperature: 1.221429
Total energy: -600.410748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.410748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.957679 (E_RNA)
where:
Base-Base interactions energy: -404.996
where: short stacking energy: -178.282
Base-Backbone interact. energy: -0.589
local terms energy: -195.372584
where:
bonds (distance) C4'-P energy: -30.249
bonds (distance) P-C4' energy: -46.141
flat angles C4'-P-C4' energy: -42.727
flat angles P-C4'-P energy: -36.402
tors. eta vs tors. theta energy: -39.854
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: 7, replica: 1
=====================================
Write number: 263
Temperature: 1.285714
Total energy: -571.104633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.104633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.379356 (E_RNA)
where:
Base-Base interactions energy: -384.236
where: short stacking energy: -160.992
Base-Backbone interact. energy: -0.468
local terms energy: -187.675093
where:
bonds (distance) C4'-P energy: -35.111
bonds (distance) P-C4' energy: -40.018
flat angles C4'-P-C4' energy: -40.357
flat angles P-C4'-P energy: -29.741
tors. eta vs tors. theta energy: -42.448
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: 8, replica: 6
=====================================
Write number: 263
Temperature: 1.350000
Total energy: -557.829409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.829409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.411803 (E_RNA)
where:
Base-Base interactions energy: -389.251
where: short stacking energy: -162.777
Base-Backbone interact. energy: -0.491
local terms energy: -170.669268
where:
bonds (distance) C4'-P energy: -34.758
bonds (distance) P-C4' energy: -39.456
flat angles C4'-P-C4' energy: -39.599
flat angles P-C4'-P energy: -15.308
tors. eta vs tors. theta energy: -41.547
Dist. restrs. and SS energy: 2.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 264
Temperature: 0.900000
Total energy: -791.508490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.508490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.893510 (E_RNA)
where:
Base-Base interactions energy: -555.604
where: short stacking energy: -231.357
Base-Backbone interact. energy: -0.167
local terms energy: -239.122918
where:
bonds (distance) C4'-P energy: -45.566
bonds (distance) P-C4' energy: -49.796
flat angles C4'-P-C4' energy: -56.129
flat angles P-C4'-P energy: -29.022
tors. eta vs tors. theta energy: -58.611
Dist. restrs. and SS energy: 3.385 (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: 4
=====================================
Write number: 264
Temperature: 0.964286
Total energy: -798.965445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.965445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.598517 (E_RNA)
where:
Base-Base interactions energy: -576.231
where: short stacking energy: -256.899
Base-Backbone interact. energy: -1.044
local terms energy: -224.324222
where:
bonds (distance) C4'-P energy: -33.330
bonds (distance) P-C4' energy: -49.260
flat angles C4'-P-C4' energy: -50.399
flat angles P-C4'-P energy: -25.379
tors. eta vs tors. theta energy: -65.956
Dist. restrs. and SS energy: 2.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 264
Temperature: 1.028571
Total energy: -780.092204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.092204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.757058 (E_RNA)
where:
Base-Base interactions energy: -550.761
where: short stacking energy: -223.004
Base-Backbone interact. energy: -0.149
local terms energy: -231.846627
where:
bonds (distance) C4'-P energy: -42.946
bonds (distance) P-C4' energy: -46.651
flat angles C4'-P-C4' energy: -47.809
flat angles P-C4'-P energy: -34.097
tors. eta vs tors. theta energy: -60.345
Dist. restrs. and SS energy: 2.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 264
Temperature: 1.092857
Total energy: -684.867210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.867210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.623338 (E_RNA)
where:
Base-Base interactions energy: -455.327
where: short stacking energy: -213.320
Base-Backbone interact. energy: -0.121
local terms energy: -230.175025
where:
bonds (distance) C4'-P energy: -46.399
bonds (distance) P-C4' energy: -50.816
flat angles C4'-P-C4' energy: -43.910
flat angles P-C4'-P energy: -29.550
tors. eta vs tors. theta energy: -59.499
Dist. restrs. and SS energy: 0.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 264
Temperature: 1.157143
Total energy: -634.195014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.195014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.192173 (E_RNA)
where:
Base-Base interactions energy: -439.678
where: short stacking energy: -205.210
Base-Backbone interact. energy: -0.704
local terms energy: -194.810477
where:
bonds (distance) C4'-P energy: -35.667
bonds (distance) P-C4' energy: -36.866
flat angles C4'-P-C4' energy: -46.649
flat angles P-C4'-P energy: -24.919
tors. eta vs tors. theta energy: -50.710
Dist. restrs. and SS energy: 0.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 264
Temperature: 1.221429
Total energy: -600.210619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.210619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.120737 (E_RNA)
where:
Base-Base interactions energy: -414.678
where: short stacking energy: -183.758
Base-Backbone interact. energy: -0.506
local terms energy: -185.936862
where:
bonds (distance) C4'-P energy: -39.593
bonds (distance) P-C4' energy: -38.041
flat angles C4'-P-C4' energy: -49.622
flat angles P-C4'-P energy: -18.729
tors. eta vs tors. theta energy: -39.952
Dist. restrs. and SS energy: 0.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 264
Temperature: 1.285714
Total energy: -551.429847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.429847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.216540 (E_RNA)
where:
Base-Base interactions energy: -371.547
where: short stacking energy: -155.344
Base-Backbone interact. energy: -0.884
local terms energy: -180.786044
where:
bonds (distance) C4'-P energy: -31.058
bonds (distance) P-C4' energy: -43.787
flat angles C4'-P-C4' energy: -42.347
flat angles P-C4'-P energy: -25.236
tors. eta vs tors. theta energy: -38.359
Dist. restrs. and SS energy: 1.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 264
Temperature: 1.350000
Total energy: -551.483043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.483043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.734917 (E_RNA)
where:
Base-Base interactions energy: -389.117
where: short stacking energy: -158.574
Base-Backbone interact. energy: 6.925
local terms energy: -171.543011
where:
bonds (distance) C4'-P energy: -29.694
bonds (distance) P-C4' energy: -38.142
flat angles C4'-P-C4' energy: -47.896
flat angles P-C4'-P energy: -23.767
tors. eta vs tors. theta energy: -32.043
Dist. restrs. and SS energy: 2.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 265
Temperature: 0.900000
Total energy: -798.479634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.479634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.772852 (E_RNA)
where:
Base-Base interactions energy: -555.467
where: short stacking energy: -245.034
Base-Backbone interact. energy: 0.330
local terms energy: -247.636028
where:
bonds (distance) C4'-P energy: -51.165
bonds (distance) P-C4' energy: -47.114
flat angles C4'-P-C4' energy: -51.758
flat angles P-C4'-P energy: -34.752
tors. eta vs tors. theta energy: -62.847
Dist. restrs. and SS energy: 4.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 265
Temperature: 0.964286
Total energy: -804.655743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.655743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.604244 (E_RNA)
where:
Base-Base interactions energy: -559.753
where: short stacking energy: -240.115
Base-Backbone interact. energy: -0.110
local terms energy: -246.741141
where:
bonds (distance) C4'-P energy: -44.032
bonds (distance) P-C4' energy: -51.929
flat angles C4'-P-C4' energy: -51.408
flat angles P-C4'-P energy: -34.244
tors. eta vs tors. theta energy: -65.128
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: 3, replica: 5
=====================================
Write number: 265
Temperature: 1.028571
Total energy: -799.603510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.603510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.022322 (E_RNA)
where:
Base-Base interactions energy: -558.474
where: short stacking energy: -219.370
Base-Backbone interact. energy: -0.183
local terms energy: -242.365028
where:
bonds (distance) C4'-P energy: -46.737
bonds (distance) P-C4' energy: -51.099
flat angles C4'-P-C4' energy: -54.041
flat angles P-C4'-P energy: -35.559
tors. eta vs tors. theta energy: -54.929
Dist. restrs. and SS energy: 1.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 265
Temperature: 1.092857
Total energy: -673.595649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.595649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.063134 (E_RNA)
where:
Base-Base interactions energy: -480.961
where: short stacking energy: -208.191
Base-Backbone interact. energy: -0.200
local terms energy: -192.902551
where:
bonds (distance) C4'-P energy: -32.622
bonds (distance) P-C4' energy: -41.604
flat angles C4'-P-C4' energy: -42.208
flat angles P-C4'-P energy: -25.438
tors. eta vs tors. theta energy: -51.031
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: 5, replica: 2
=====================================
Write number: 265
Temperature: 1.157143
Total energy: -678.990106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.990106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.630504 (E_RNA)
where:
Base-Base interactions energy: -461.874
where: short stacking energy: -230.074
Base-Backbone interact. energy: -0.580
local terms energy: -217.176800
where:
bonds (distance) C4'-P energy: -43.186
bonds (distance) P-C4' energy: -29.119
flat angles C4'-P-C4' energy: -49.779
flat angles P-C4'-P energy: -28.056
tors. eta vs tors. theta energy: -67.036
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: 6, replica: 1
=====================================
Write number: 265
Temperature: 1.221429
Total energy: -595.138313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.138313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.921958 (E_RNA)
where:
Base-Base interactions energy: -406.876
where: short stacking energy: -164.673
Base-Backbone interact. energy: -1.116
local terms energy: -187.929332
where:
bonds (distance) C4'-P energy: -38.862
bonds (distance) P-C4' energy: -41.639
flat angles C4'-P-C4' energy: -45.375
flat angles P-C4'-P energy: -21.981
tors. eta vs tors. theta energy: -40.072
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: 7, replica: 7
=====================================
Write number: 265
Temperature: 1.285714
Total energy: -576.277943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.277943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.190825 (E_RNA)
where:
Base-Base interactions energy: -403.382
where: short stacking energy: -180.585
Base-Backbone interact. energy: 0.650
local terms energy: -174.458969
where:
bonds (distance) C4'-P energy: -38.596
bonds (distance) P-C4' energy: -33.269
flat angles C4'-P-C4' energy: -41.524
flat angles P-C4'-P energy: -21.484
tors. eta vs tors. theta energy: -39.586
Dist. restrs. and SS energy: 0.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 265
Temperature: 1.350000
Total energy: -535.469601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.469601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.927137 (E_RNA)
where:
Base-Base interactions energy: -385.469
where: short stacking energy: -157.330
Base-Backbone interact. energy: 1.230
local terms energy: -152.687557
where:
bonds (distance) C4'-P energy: -39.426
bonds (distance) P-C4' energy: -32.991
flat angles C4'-P-C4' energy: -22.532
flat angles P-C4'-P energy: -17.290
tors. eta vs tors. theta energy: -40.449
Dist. restrs. and SS energy: 1.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 266
Temperature: 0.900000
Total energy: -803.508520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.508520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.514192 (E_RNA)
where:
Base-Base interactions energy: -568.993
where: short stacking energy: -250.963
Base-Backbone interact. energy: 5.687
local terms energy: -243.208023
where:
bonds (distance) C4'-P energy: -45.976
bonds (distance) P-C4' energy: -50.591
flat angles C4'-P-C4' energy: -45.771
flat angles P-C4'-P energy: -39.158
tors. eta vs tors. theta energy: -61.713
Dist. restrs. and SS energy: 3.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 266
Temperature: 0.964286
Total energy: -785.953154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.953154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.382170 (E_RNA)
where:
Base-Base interactions energy: -562.475
where: short stacking energy: -229.172
Base-Backbone interact. energy: -0.889
local terms energy: -225.017921
where:
bonds (distance) C4'-P energy: -41.898
bonds (distance) P-C4' energy: -37.148
flat angles C4'-P-C4' energy: -51.439
flat angles P-C4'-P energy: -34.357
tors. eta vs tors. theta energy: -60.177
Dist. restrs. and SS energy: 2.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 266
Temperature: 1.028571
Total energy: -797.120925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.120925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.722006 (E_RNA)
where:
Base-Base interactions energy: -564.565
where: short stacking energy: -228.525
Base-Backbone interact. energy: -0.983
local terms energy: -233.173140
where:
bonds (distance) C4'-P energy: -41.735
bonds (distance) P-C4' energy: -40.966
flat angles C4'-P-C4' energy: -51.623
flat angles P-C4'-P energy: -35.270
tors. eta vs tors. theta energy: -63.579
Dist. restrs. and SS energy: 1.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 266
Temperature: 1.092857
Total energy: -659.228403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.228403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.694476 (E_RNA)
where:
Base-Base interactions energy: -445.410
where: short stacking energy: -204.022
Base-Backbone interact. energy: -0.857
local terms energy: -213.427962
where:
bonds (distance) C4'-P energy: -42.599
bonds (distance) P-C4' energy: -44.862
flat angles C4'-P-C4' energy: -49.878
flat angles P-C4'-P energy: -28.952
tors. eta vs tors. theta energy: -47.137
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: 5, replica: 2
=====================================
Write number: 266
Temperature: 1.157143
Total energy: -641.264103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.264103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.921727 (E_RNA)
where:
Base-Base interactions energy: -433.570
where: short stacking energy: -198.447
Base-Backbone interact. energy: -0.125
local terms energy: -208.227024
where:
bonds (distance) C4'-P energy: -45.151
bonds (distance) P-C4' energy: -49.580
flat angles C4'-P-C4' energy: -43.134
flat angles P-C4'-P energy: -23.603
tors. eta vs tors. theta energy: -46.759
Dist. restrs. and SS energy: 0.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 266
Temperature: 1.221429
Total energy: -594.394532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.394532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.585048 (E_RNA)
where:
Base-Base interactions energy: -385.685
where: short stacking energy: -171.715
Base-Backbone interact. energy: -1.427
local terms energy: -208.472373
where:
bonds (distance) C4'-P energy: -48.096
bonds (distance) P-C4' energy: -49.262
flat angles C4'-P-C4' energy: -43.642
flat angles P-C4'-P energy: -32.425
tors. eta vs tors. theta energy: -35.046
Dist. restrs. and SS energy: 1.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 266
Temperature: 1.285714
Total energy: -608.975455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.975455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.715302 (E_RNA)
where:
Base-Base interactions energy: -411.651
where: short stacking energy: -174.013
Base-Backbone interact. energy: -1.019
local terms energy: -197.045459
where:
bonds (distance) C4'-P energy: -35.482
bonds (distance) P-C4' energy: -37.486
flat angles C4'-P-C4' energy: -52.792
flat angles P-C4'-P energy: -27.441
tors. eta vs tors. theta energy: -43.844
Dist. restrs. and SS energy: 0.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 266
Temperature: 1.350000
Total energy: -541.033698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.033698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.361018 (E_RNA)
where:
Base-Base interactions energy: -371.314
where: short stacking energy: -153.799
Base-Backbone interact. energy: -1.167
local terms energy: -170.879869
where:
bonds (distance) C4'-P energy: -29.616
bonds (distance) P-C4' energy: -49.427
flat angles C4'-P-C4' energy: -43.171
flat angles P-C4'-P energy: -16.590
tors. eta vs tors. theta energy: -32.076
Dist. restrs. and SS energy: 2.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 267
Temperature: 0.900000
Total energy: -797.902427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.902427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.248606 (E_RNA)
where:
Base-Base interactions energy: -570.678
where: short stacking energy: -238.651
Base-Backbone interact. energy: -0.306
local terms energy: -231.264512
where:
bonds (distance) C4'-P energy: -44.806
bonds (distance) P-C4' energy: -48.073
flat angles C4'-P-C4' energy: -50.979
flat angles P-C4'-P energy: -29.273
tors. eta vs tors. theta energy: -58.134
Dist. restrs. and SS energy: 4.346 (S_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: 267
Temperature: 0.964286
Total energy: -812.694477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.694477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.063850 (E_RNA)
where:
Base-Base interactions energy: -578.610
where: short stacking energy: -224.248
Base-Backbone interact. energy: -0.563
local terms energy: -234.890681
where:
bonds (distance) C4'-P energy: -44.013
bonds (distance) P-C4' energy: -36.077
flat angles C4'-P-C4' energy: -51.127
flat angles P-C4'-P energy: -41.134
tors. eta vs tors. theta energy: -62.539
Dist. restrs. and SS energy: 1.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 267
Temperature: 1.028571
Total energy: -772.707965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.707965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.986719 (E_RNA)
where:
Base-Base interactions energy: -548.756
where: short stacking energy: -225.795
Base-Backbone interact. energy: -1.358
local terms energy: -223.872696
where:
bonds (distance) C4'-P energy: -33.039
bonds (distance) P-C4' energy: -53.047
flat angles C4'-P-C4' energy: -48.356
flat angles P-C4'-P energy: -28.473
tors. eta vs tors. theta energy: -60.958
Dist. restrs. and SS energy: 1.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 267
Temperature: 1.092857
Total energy: -691.099903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.099903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.527029 (E_RNA)
where:
Base-Base interactions energy: -464.308
where: short stacking energy: -218.999
Base-Backbone interact. energy: -0.607
local terms energy: -226.612064
where:
bonds (distance) C4'-P energy: -26.298
bonds (distance) P-C4' energy: -44.137
flat angles C4'-P-C4' energy: -57.882
flat angles P-C4'-P energy: -35.275
tors. eta vs tors. theta energy: -63.020
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 267
Temperature: 1.157143
Total energy: -625.641353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.641353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.076179 (E_RNA)
where:
Base-Base interactions energy: -426.183
where: short stacking energy: -200.763
Base-Backbone interact. energy: -0.272
local terms energy: -199.621525
where:
bonds (distance) C4'-P energy: -39.191
bonds (distance) P-C4' energy: -40.973
flat angles C4'-P-C4' energy: -47.688
flat angles P-C4'-P energy: -29.190
tors. eta vs tors. theta energy: -42.579
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 267
Temperature: 1.221429
Total energy: -608.258771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.258771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.726272 (E_RNA)
where:
Base-Base interactions energy: -416.429
where: short stacking energy: -190.656
Base-Backbone interact. energy: 0.277
local terms energy: -192.574533
where:
bonds (distance) C4'-P energy: -36.243
bonds (distance) P-C4' energy: -44.346
flat angles C4'-P-C4' energy: -38.661
flat angles P-C4'-P energy: -31.402
tors. eta vs tors. theta energy: -41.924
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: 7
=====================================
Write number: 267
Temperature: 1.285714
Total energy: -585.382461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.382461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.981583 (E_RNA)
where:
Base-Base interactions energy: -399.905
where: short stacking energy: -174.058
Base-Backbone interact. energy: -0.543
local terms energy: -185.533003
where:
bonds (distance) C4'-P energy: -33.455
bonds (distance) P-C4' energy: -38.239
flat angles C4'-P-C4' energy: -46.965
flat angles P-C4'-P energy: -25.130
tors. eta vs tors. theta energy: -41.743
Dist. restrs. and SS energy: 0.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 267
Temperature: 1.350000
Total energy: -539.747688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.747688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.916695 (E_RNA)
where:
Base-Base interactions energy: -374.687
where: short stacking energy: -149.725
Base-Backbone interact. energy: 0.205
local terms energy: -167.435614
where:
bonds (distance) C4'-P energy: -31.034
bonds (distance) P-C4' energy: -38.647
flat angles C4'-P-C4' energy: -41.858
flat angles P-C4'-P energy: -26.809
tors. eta vs tors. theta energy: -29.087
Dist. restrs. and SS energy: 2.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 268
Temperature: 0.900000
Total energy: -827.575353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.575353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.543958 (E_RNA)
where:
Base-Base interactions energy: -584.117
where: short stacking energy: -244.949
Base-Backbone interact. energy: -1.185
local terms energy: -244.241515
where:
bonds (distance) C4'-P energy: -48.570
bonds (distance) P-C4' energy: -46.339
flat angles C4'-P-C4' energy: -54.273
flat angles P-C4'-P energy: -28.757
tors. eta vs tors. theta energy: -66.303
Dist. restrs. and SS energy: 1.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 268
Temperature: 0.964286
Total energy: -774.668629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.668629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.653534 (E_RNA)
where:
Base-Base interactions energy: -558.654
where: short stacking energy: -228.943
Base-Backbone interact. energy: -1.326
local terms energy: -223.672702
where:
bonds (distance) C4'-P energy: -43.395
bonds (distance) P-C4' energy: -45.631
flat angles C4'-P-C4' energy: -46.189
flat angles P-C4'-P energy: -32.648
tors. eta vs tors. theta energy: -55.809
Dist. restrs. and SS energy: 8.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 268
Temperature: 1.028571
Total energy: -773.679034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.679034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.211579 (E_RNA)
where:
Base-Base interactions energy: -555.696
where: short stacking energy: -230.539
Base-Backbone interact. energy: -1.023
local terms energy: -219.492799
where:
bonds (distance) C4'-P energy: -39.052
bonds (distance) P-C4' energy: -41.532
flat angles C4'-P-C4' energy: -50.502
flat angles P-C4'-P energy: -28.622
tors. eta vs tors. theta energy: -59.784
Dist. restrs. and SS energy: 2.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 268
Temperature: 1.092857
Total energy: -684.690832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.690832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.345040 (E_RNA)
where:
Base-Base interactions energy: -467.941
where: short stacking energy: -218.872
Base-Backbone interact. energy: 0.423
local terms energy: -217.826779
where:
bonds (distance) C4'-P energy: -43.795
bonds (distance) P-C4' energy: -42.423
flat angles C4'-P-C4' energy: -42.930
flat angles P-C4'-P energy: -28.237
tors. eta vs tors. theta energy: -60.442
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 268
Temperature: 1.157143
Total energy: -674.469675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.469675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.730868 (E_RNA)
where:
Base-Base interactions energy: -459.282
where: short stacking energy: -214.579
Base-Backbone interact. energy: -0.216
local terms energy: -215.233246
where:
bonds (distance) C4'-P energy: -38.498
bonds (distance) P-C4' energy: -44.883
flat angles C4'-P-C4' energy: -46.917
flat angles P-C4'-P energy: -29.111
tors. eta vs tors. theta energy: -55.824
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: 1
=====================================
Write number: 268
Temperature: 1.221429
Total energy: -624.666807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.666807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.482658 (E_RNA)
where:
Base-Base interactions energy: -436.937
where: short stacking energy: -169.771
Base-Backbone interact. energy: 0.262
local terms energy: -188.808453
where:
bonds (distance) C4'-P energy: -40.030
bonds (distance) P-C4' energy: -41.667
flat angles C4'-P-C4' energy: -40.578
flat angles P-C4'-P energy: -30.078
tors. eta vs tors. theta energy: -36.456
Dist. restrs. and SS energy: 0.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 268
Temperature: 1.285714
Total energy: -574.902916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.902916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.825583 (E_RNA)
where:
Base-Base interactions energy: -394.594
where: short stacking energy: -166.855
Base-Backbone interact. energy: -0.458
local terms energy: -180.773335
where:
bonds (distance) C4'-P energy: -34.440
bonds (distance) P-C4' energy: -32.898
flat angles C4'-P-C4' energy: -44.504
flat angles P-C4'-P energy: -25.287
tors. eta vs tors. theta energy: -43.645
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: 8, replica: 6
=====================================
Write number: 268
Temperature: 1.350000
Total energy: -557.094758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.094758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.470741 (E_RNA)
where:
Base-Base interactions energy: -377.178
where: short stacking energy: -150.590
Base-Backbone interact. energy: 0.096
local terms energy: -180.389270
where:
bonds (distance) C4'-P energy: -34.789
bonds (distance) P-C4' energy: -48.889
flat angles C4'-P-C4' energy: -41.999
flat angles P-C4'-P energy: -31.671
tors. eta vs tors. theta energy: -23.040
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: 1, replica: 5
=====================================
Write number: 269
Temperature: 0.900000
Total energy: -820.591801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.591801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.691616 (E_RNA)
where:
Base-Base interactions energy: -588.473
where: short stacking energy: -235.050
Base-Backbone interact. energy: -1.487
local terms energy: -233.732225
where:
bonds (distance) C4'-P energy: -41.874
bonds (distance) P-C4' energy: -47.390
flat angles C4'-P-C4' energy: -52.975
flat angles P-C4'-P energy: -30.507
tors. eta vs tors. theta energy: -60.986
Dist. restrs. and SS energy: 3.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 269
Temperature: 0.964286
Total energy: -798.386480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.386480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.530618 (E_RNA)
where:
Base-Base interactions energy: -562.234
where: short stacking energy: -231.071
Base-Backbone interact. energy: -1.525
local terms energy: -236.771012
where:
bonds (distance) C4'-P energy: -48.262
bonds (distance) P-C4' energy: -49.357
flat angles C4'-P-C4' energy: -43.612
flat angles P-C4'-P energy: -29.332
tors. eta vs tors. theta energy: -66.208
Dist. restrs. and SS energy: 2.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 269
Temperature: 1.028571
Total energy: -776.014954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.014954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.897843 (E_RNA)
where:
Base-Base interactions energy: -550.329
where: short stacking energy: -241.924
Base-Backbone interact. energy: -1.929
local terms energy: -230.639758
where:
bonds (distance) C4'-P energy: -47.901
bonds (distance) P-C4' energy: -47.679
flat angles C4'-P-C4' energy: -46.405
flat angles P-C4'-P energy: -25.425
tors. eta vs tors. theta energy: -63.230
Dist. restrs. and SS energy: 6.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 269
Temperature: 1.092857
Total energy: -689.420131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.420131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.946969 (E_RNA)
where:
Base-Base interactions energy: -450.731
where: short stacking energy: -219.181
Base-Backbone interact. energy: -1.195
local terms energy: -239.021335
where:
bonds (distance) C4'-P energy: -39.367
bonds (distance) P-C4' energy: -46.384
flat angles C4'-P-C4' energy: -54.792
flat angles P-C4'-P energy: -33.185
tors. eta vs tors. theta energy: -65.293
Dist. restrs. and SS energy: 1.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 269
Temperature: 1.157143
Total energy: -647.241028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.241028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.430608 (E_RNA)
where:
Base-Base interactions energy: -440.868
where: short stacking energy: -197.798
Base-Backbone interact. energy: -0.342
local terms energy: -206.219831
where:
bonds (distance) C4'-P energy: -29.015
bonds (distance) P-C4' energy: -45.168
flat angles C4'-P-C4' energy: -45.510
flat angles P-C4'-P energy: -37.145
tors. eta vs tors. theta energy: -49.382
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: 1
=====================================
Write number: 269
Temperature: 1.221429
Total energy: -623.064234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.064234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.674311 (E_RNA)
where:
Base-Base interactions energy: -418.001
where: short stacking energy: -166.310
Base-Backbone interact. energy: -1.415
local terms energy: -204.258447
where:
bonds (distance) C4'-P energy: -34.928
bonds (distance) P-C4' energy: -46.409
flat angles C4'-P-C4' energy: -44.370
flat angles P-C4'-P energy: -30.179
tors. eta vs tors. theta energy: -48.372
Dist. restrs. and SS energy: 0.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 269
Temperature: 1.285714
Total energy: -546.695152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.695152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.823573 (E_RNA)
where:
Base-Base interactions energy: -371.499
where: short stacking energy: -166.051
Base-Backbone interact. energy: -1.304
local terms energy: -176.020124
where:
bonds (distance) C4'-P energy: -30.985
bonds (distance) P-C4' energy: -40.674
flat angles C4'-P-C4' energy: -44.320
flat angles P-C4'-P energy: -26.650
tors. eta vs tors. theta energy: -33.391
Dist. restrs. and SS energy: 2.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 269
Temperature: 1.350000
Total energy: -572.910210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.910210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.990961 (E_RNA)
where:
Base-Base interactions energy: -405.250
where: short stacking energy: -175.995
Base-Backbone interact. energy: -0.460
local terms energy: -168.280765
where:
bonds (distance) C4'-P energy: -31.207
bonds (distance) P-C4' energy: -27.078
flat angles C4'-P-C4' energy: -34.751
flat angles P-C4'-P energy: -31.490
tors. eta vs tors. theta energy: -43.755
Dist. restrs. and SS energy: 1.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 270
Temperature: 0.900000
Total energy: -815.720397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.720397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.591120 (E_RNA)
where:
Base-Base interactions energy: -577.437
where: short stacking energy: -242.257
Base-Backbone interact. energy: 2.761
local terms energy: -243.915395
where:
bonds (distance) C4'-P energy: -39.704
bonds (distance) P-C4' energy: -46.514
flat angles C4'-P-C4' energy: -53.488
flat angles P-C4'-P energy: -35.309
tors. eta vs tors. theta energy: -68.902
Dist. restrs. and SS energy: 2.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 270
Temperature: 0.964286
Total energy: -813.604621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.604621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.379397 (E_RNA)
where:
Base-Base interactions energy: -572.442
where: short stacking energy: -236.631
Base-Backbone interact. energy: -1.447
local terms energy: -241.489849
where:
bonds (distance) C4'-P energy: -43.505
bonds (distance) P-C4' energy: -44.161
flat angles C4'-P-C4' energy: -53.760
flat angles P-C4'-P energy: -32.746
tors. eta vs tors. theta energy: -67.318
Dist. restrs. and SS energy: 1.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 270
Temperature: 1.028571
Total energy: -777.496839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.496839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.418968 (E_RNA)
where:
Base-Base interactions energy: -545.913
where: short stacking energy: -243.669
Base-Backbone interact. energy: 0.182
local terms energy: -236.688262
where:
bonds (distance) C4'-P energy: -42.066
bonds (distance) P-C4' energy: -42.601
flat angles C4'-P-C4' energy: -52.502
flat angles P-C4'-P energy: -34.541
tors. eta vs tors. theta energy: -64.979
Dist. restrs. and SS energy: 4.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 270
Temperature: 1.092857
Total energy: -680.048413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.048413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.519365 (E_RNA)
where:
Base-Base interactions energy: -470.828
where: short stacking energy: -224.342
Base-Backbone interact. energy: -0.840
local terms energy: -208.851219
where:
bonds (distance) C4'-P energy: -34.413
bonds (distance) P-C4' energy: -40.458
flat angles C4'-P-C4' energy: -43.862
flat angles P-C4'-P energy: -33.739
tors. eta vs tors. theta energy: -56.379
Dist. restrs. and SS energy: 0.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 270
Temperature: 1.157143
Total energy: -677.386234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.386234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.537136 (E_RNA)
where:
Base-Base interactions energy: -465.843
where: short stacking energy: -213.754
Base-Backbone interact. energy: 0.079
local terms energy: -211.772886
where:
bonds (distance) C4'-P energy: -34.172
bonds (distance) P-C4' energy: -47.631
flat angles C4'-P-C4' energy: -41.176
flat angles P-C4'-P energy: -34.287
tors. eta vs tors. theta energy: -54.506
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: 6, replica: 1
=====================================
Write number: 270
Temperature: 1.221429
Total energy: -592.249314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.249314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.674406 (E_RNA)
where:
Base-Base interactions energy: -406.179
where: short stacking energy: -183.687
Base-Backbone interact. energy: -2.206
local terms energy: -184.290059
where:
bonds (distance) C4'-P energy: -33.077
bonds (distance) P-C4' energy: -41.992
flat angles C4'-P-C4' energy: -43.393
flat angles P-C4'-P energy: -23.198
tors. eta vs tors. theta energy: -42.629
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: 6
=====================================
Write number: 270
Temperature: 1.285714
Total energy: -571.243764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.243764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.382300 (E_RNA)
where:
Base-Base interactions energy: -384.491
where: short stacking energy: -162.376
Base-Backbone interact. energy: -0.528
local terms energy: -187.363532
where:
bonds (distance) C4'-P energy: -35.695
bonds (distance) P-C4' energy: -34.004
flat angles C4'-P-C4' energy: -46.328
flat angles P-C4'-P energy: -30.439
tors. eta vs tors. theta energy: -40.898
Dist. restrs. and SS energy: 1.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 270
Temperature: 1.350000
Total energy: -552.748810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.748810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.156069 (E_RNA)
where:
Base-Base interactions energy: -377.254
where: short stacking energy: -162.971
Base-Backbone interact. energy: 1.061
local terms energy: -178.963550
where:
bonds (distance) C4'-P energy: -44.617
bonds (distance) P-C4' energy: -27.918
flat angles C4'-P-C4' energy: -40.036
flat angles P-C4'-P energy: -26.649
tors. eta vs tors. theta energy: -39.742
Dist. restrs. and SS energy: 2.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 271
Temperature: 0.900000
Total energy: -828.831472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.831472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.080906 (E_RNA)
where:
Base-Base interactions energy: -577.566
where: short stacking energy: -236.822
Base-Backbone interact. energy: -1.400
local terms energy: -252.113974
where:
bonds (distance) C4'-P energy: -44.375
bonds (distance) P-C4' energy: -46.313
flat angles C4'-P-C4' energy: -60.061
flat angles P-C4'-P energy: -38.937
tors. eta vs tors. theta energy: -62.428
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: 2, replica: 4
=====================================
Write number: 271
Temperature: 0.964286
Total energy: -789.870696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.870696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.323722 (E_RNA)
where:
Base-Base interactions energy: -557.672
where: short stacking energy: -248.868
Base-Backbone interact. energy: -1.586
local terms energy: -239.065151
where:
bonds (distance) C4'-P energy: -35.255
bonds (distance) P-C4' energy: -41.260
flat angles C4'-P-C4' energy: -57.452
flat angles P-C4'-P energy: -36.433
tors. eta vs tors. theta energy: -68.666
Dist. restrs. and SS energy: 8.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 271
Temperature: 1.028571
Total energy: -787.263250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.263250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.475700 (E_RNA)
where:
Base-Base interactions energy: -554.519
where: short stacking energy: -235.726
Base-Backbone interact. energy: -1.596
local terms energy: -237.360111
where:
bonds (distance) C4'-P energy: -40.263
bonds (distance) P-C4' energy: -44.234
flat angles C4'-P-C4' energy: -55.948
flat angles P-C4'-P energy: -33.766
tors. eta vs tors. theta energy: -63.149
Dist. restrs. and SS energy: 6.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 271
Temperature: 1.092857
Total energy: -682.200725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.200725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.474262 (E_RNA)
where:
Base-Base interactions energy: -456.421
where: short stacking energy: -205.241
Base-Backbone interact. energy: -0.450
local terms energy: -226.602972
where:
bonds (distance) C4'-P energy: -43.844
bonds (distance) P-C4' energy: -49.122
flat angles C4'-P-C4' energy: -40.245
flat angles P-C4'-P energy: -34.900
tors. eta vs tors. theta energy: -58.491
Dist. restrs. and SS energy: 1.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 271
Temperature: 1.157143
Total energy: -647.459407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.459407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.095339 (E_RNA)
where:
Base-Base interactions energy: -440.504
where: short stacking energy: -199.148
Base-Backbone interact. energy: -0.280
local terms energy: -207.311377
where:
bonds (distance) C4'-P energy: -42.475
bonds (distance) P-C4' energy: -35.017
flat angles C4'-P-C4' energy: -47.758
flat angles P-C4'-P energy: -36.788
tors. eta vs tors. theta energy: -45.273
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: 6, replica: 1
=====================================
Write number: 271
Temperature: 1.221429
Total energy: -617.906749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.906749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.795240 (E_RNA)
where:
Base-Base interactions energy: -413.654
where: short stacking energy: -163.900
Base-Backbone interact. energy: -0.733
local terms energy: -204.408758
where:
bonds (distance) C4'-P energy: -43.145
bonds (distance) P-C4' energy: -39.390
flat angles C4'-P-C4' energy: -48.432
flat angles P-C4'-P energy: -33.061
tors. eta vs tors. theta energy: -40.381
Dist. restrs. and SS energy: 0.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 271
Temperature: 1.285714
Total energy: -563.836017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.836017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.640995 (E_RNA)
where:
Base-Base interactions energy: -392.076
where: short stacking energy: -148.723
Base-Backbone interact. energy: -0.913
local terms energy: -171.651823
where:
bonds (distance) C4'-P energy: -39.389
bonds (distance) P-C4' energy: -33.078
flat angles C4'-P-C4' energy: -36.481
flat angles P-C4'-P energy: -23.922
tors. eta vs tors. theta energy: -38.783
Dist. restrs. and SS energy: 0.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 271
Temperature: 1.350000
Total energy: -542.993114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.993114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.711142 (E_RNA)
where:
Base-Base interactions energy: -360.353
where: short stacking energy: -159.218
Base-Backbone interact. energy: -0.963
local terms energy: -185.395341
where:
bonds (distance) C4'-P energy: -30.449
bonds (distance) P-C4' energy: -43.131
flat angles C4'-P-C4' energy: -38.181
flat angles P-C4'-P energy: -30.039
tors. eta vs tors. theta energy: -43.595
Dist. restrs. and SS energy: 3.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 272
Temperature: 0.900000
Total energy: -839.696665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.696665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.143126 (E_RNA)
where:
Base-Base interactions energy: -580.590
where: short stacking energy: -241.694
Base-Backbone interact. energy: -1.132
local terms energy: -259.421149
where:
bonds (distance) C4'-P energy: -46.913
bonds (distance) P-C4' energy: -55.324
flat angles C4'-P-C4' energy: -51.830
flat angles P-C4'-P energy: -37.025
tors. eta vs tors. theta energy: -68.330
Dist. restrs. and SS energy: 1.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 272
Temperature: 0.964286
Total energy: -791.277935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.277935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.312875 (E_RNA)
where:
Base-Base interactions energy: -561.230
where: short stacking energy: -245.165
Base-Backbone interact. energy: 0.502
local terms energy: -237.584817
where:
bonds (distance) C4'-P energy: -45.170
bonds (distance) P-C4' energy: -44.863
flat angles C4'-P-C4' energy: -52.702
flat angles P-C4'-P energy: -26.645
tors. eta vs tors. theta energy: -68.205
Dist. restrs. and SS energy: 7.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 272
Temperature: 1.028571
Total energy: -754.003110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.003110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.179186 (E_RNA)
where:
Base-Base interactions energy: -533.167
where: short stacking energy: -228.742
Base-Backbone interact. energy: 3.579
local terms energy: -228.591519
where:
bonds (distance) C4'-P energy: -46.741
bonds (distance) P-C4' energy: -46.222
flat angles C4'-P-C4' energy: -49.088
flat angles P-C4'-P energy: -31.707
tors. eta vs tors. theta energy: -54.834
Dist. restrs. and SS energy: 4.176 (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: 8
=====================================
Write number: 272
Temperature: 1.092857
Total energy: -697.398425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.398425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.880784 (E_RNA)
where:
Base-Base interactions energy: -476.278
where: short stacking energy: -221.335
Base-Backbone interact. energy: -0.738
local terms energy: -221.864975
where:
bonds (distance) C4'-P energy: -41.784
bonds (distance) P-C4' energy: -43.677
flat angles C4'-P-C4' energy: -44.437
flat angles P-C4'-P energy: -38.178
tors. eta vs tors. theta energy: -53.789
Dist. restrs. and SS energy: 1.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 272
Temperature: 1.157143
Total energy: -628.732792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.732792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.211635 (E_RNA)
where:
Base-Base interactions energy: -432.763
where: short stacking energy: -194.691
Base-Backbone interact. energy: -0.829
local terms energy: -196.619441
where:
bonds (distance) C4'-P energy: -37.812
bonds (distance) P-C4' energy: -34.693
flat angles C4'-P-C4' energy: -48.981
flat angles P-C4'-P energy: -24.907
tors. eta vs tors. theta energy: -50.226
Dist. restrs. and SS energy: 1.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 272
Temperature: 1.221429
Total energy: -595.087030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.087030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.470433 (E_RNA)
where:
Base-Base interactions energy: -397.480
where: short stacking energy: -177.188
Base-Backbone interact. energy: -0.576
local terms energy: -198.414165
where:
bonds (distance) C4'-P energy: -42.396
bonds (distance) P-C4' energy: -43.065
flat angles C4'-P-C4' energy: -45.043
flat angles P-C4'-P energy: -22.899
tors. eta vs tors. theta energy: -45.011
Dist. restrs. and SS energy: 1.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 272
Temperature: 1.285714
Total energy: -576.150313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.150313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.272120 (E_RNA)
where:
Base-Base interactions energy: -418.631
where: short stacking energy: -174.078
Base-Backbone interact. energy: 1.277
local terms energy: -159.918975
where:
bonds (distance) C4'-P energy: -34.853
bonds (distance) P-C4' energy: -33.999
flat angles C4'-P-C4' energy: -34.520
flat angles P-C4'-P energy: -24.536
tors. eta vs tors. theta energy: -32.011
Dist. restrs. and SS energy: 1.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 272
Temperature: 1.350000
Total energy: -540.671128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.671128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.267584 (E_RNA)
where:
Base-Base interactions energy: -378.207
where: short stacking energy: -167.080
Base-Backbone interact. energy: -2.455
local terms energy: -160.605346
where:
bonds (distance) C4'-P energy: -38.266
bonds (distance) P-C4' energy: -24.813
flat angles C4'-P-C4' energy: -44.115
flat angles P-C4'-P energy: -22.234
tors. eta vs tors. theta energy: -31.178
Dist. restrs. and SS energy: 0.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 273
Temperature: 0.900000
Total energy: -851.934283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.934283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.378861 (E_RNA)
where:
Base-Base interactions energy: -607.407
where: short stacking energy: -250.089
Base-Backbone interact. energy: -2.938
local terms energy: -243.034129
where:
bonds (distance) C4'-P energy: -35.518
bonds (distance) P-C4' energy: -47.181
flat angles C4'-P-C4' energy: -53.366
flat angles P-C4'-P energy: -36.972
tors. eta vs tors. theta energy: -69.997
Dist. restrs. and SS energy: 1.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 273
Temperature: 0.964286
Total energy: -803.481665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.481665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.818911 (E_RNA)
where:
Base-Base interactions energy: -561.149
where: short stacking energy: -235.239
Base-Backbone interact. energy: -2.409
local terms energy: -241.261570
where:
bonds (distance) C4'-P energy: -43.594
bonds (distance) P-C4' energy: -47.019
flat angles C4'-P-C4' energy: -55.416
flat angles P-C4'-P energy: -34.284
tors. eta vs tors. theta energy: -60.948
Dist. restrs. and SS energy: 1.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 273
Temperature: 1.028571
Total energy: -764.190024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.190024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.327940 (E_RNA)
where:
Base-Base interactions energy: -548.784
where: short stacking energy: -234.447
Base-Backbone interact. energy: 0.993
local terms energy: -222.536896
where:
bonds (distance) C4'-P energy: -41.507
bonds (distance) P-C4' energy: -42.989
flat angles C4'-P-C4' energy: -47.271
flat angles P-C4'-P energy: -28.758
tors. eta vs tors. theta energy: -62.011
Dist. restrs. and SS energy: 6.138 (S_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: 1.092857
Total energy: -678.241736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.241736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.873887 (E_RNA)
where:
Base-Base interactions energy: -470.137
where: short stacking energy: -216.799
Base-Backbone interact. energy: -0.875
local terms energy: -207.861519
where:
bonds (distance) C4'-P energy: -32.457
bonds (distance) P-C4' energy: -38.535
flat angles C4'-P-C4' energy: -48.556
flat angles P-C4'-P energy: -35.547
tors. eta vs tors. theta energy: -52.766
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: 5, replica: 2
=====================================
Write number: 273
Temperature: 1.157143
Total energy: -622.115656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.115656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.972825 (E_RNA)
where:
Base-Base interactions energy: -418.166
where: short stacking energy: -185.226
Base-Backbone interact. energy: -0.058
local terms energy: -204.749062
where:
bonds (distance) C4'-P energy: -36.387
bonds (distance) P-C4' energy: -48.298
flat angles C4'-P-C4' energy: -47.011
flat angles P-C4'-P energy: -25.167
tors. eta vs tors. theta energy: -47.886
Dist. restrs. and SS energy: 0.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 273
Temperature: 1.221429
Total energy: -584.414463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.414463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.062838 (E_RNA)
where:
Base-Base interactions energy: -387.153
where: short stacking energy: -160.863
Base-Backbone interact. energy: 0.452
local terms energy: -198.362437
where:
bonds (distance) C4'-P energy: -39.810
bonds (distance) P-C4' energy: -50.297
flat angles C4'-P-C4' energy: -37.258
flat angles P-C4'-P energy: -29.898
tors. eta vs tors. theta energy: -41.099
Dist. restrs. and SS energy: 0.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 273
Temperature: 1.285714
Total energy: -563.618317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.618317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.415841 (E_RNA)
where:
Base-Base interactions energy: -370.095
where: short stacking energy: -164.027
Base-Backbone interact. energy: -0.269
local terms energy: -196.052710
where:
bonds (distance) C4'-P energy: -31.534
bonds (distance) P-C4' energy: -43.725
flat angles C4'-P-C4' energy: -44.816
flat angles P-C4'-P energy: -32.771
tors. eta vs tors. theta energy: -43.208
Dist. restrs. and SS energy: 2.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 273
Temperature: 1.350000
Total energy: -518.794721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.794721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.778217 (E_RNA)
where:
Base-Base interactions energy: -366.174
where: short stacking energy: -159.835
Base-Backbone interact. energy: -0.698
local terms energy: -152.906806
where:
bonds (distance) C4'-P energy: -32.657
bonds (distance) P-C4' energy: -28.758
flat angles C4'-P-C4' energy: -35.520
flat angles P-C4'-P energy: -16.840
tors. eta vs tors. theta energy: -39.131
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: 1, replica: 5
=====================================
Write number: 274
Temperature: 0.900000
Total energy: -855.951000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.951000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.119309 (E_RNA)
where:
Base-Base interactions energy: -598.054
where: short stacking energy: -248.795
Base-Backbone interact. energy: -2.051
local terms energy: -257.014743
where:
bonds (distance) C4'-P energy: -52.928
bonds (distance) P-C4' energy: -48.685
flat angles C4'-P-C4' energy: -53.109
flat angles P-C4'-P energy: -32.689
tors. eta vs tors. theta energy: -69.603
Dist. restrs. and SS energy: 1.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 274
Temperature: 0.964286
Total energy: -780.220437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.220437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.470715 (E_RNA)
where:
Base-Base interactions energy: -551.281
where: short stacking energy: -236.899
Base-Backbone interact. energy: 4.540
local terms energy: -235.729749
where:
bonds (distance) C4'-P energy: -38.718
bonds (distance) P-C4' energy: -48.329
flat angles C4'-P-C4' energy: -50.427
flat angles P-C4'-P energy: -39.141
tors. eta vs tors. theta energy: -59.115
Dist. restrs. and SS energy: 2.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 274
Temperature: 1.028571
Total energy: -768.032866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.032866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.871324 (E_RNA)
where:
Base-Base interactions energy: -541.626
where: short stacking energy: -237.311
Base-Backbone interact. energy: 1.040
local terms energy: -230.291090
where:
bonds (distance) C4'-P energy: -43.431
bonds (distance) P-C4' energy: -46.502
flat angles C4'-P-C4' energy: -47.590
flat angles P-C4'-P energy: -31.788
tors. eta vs tors. theta energy: -60.981
Dist. restrs. and SS energy: 2.838 (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: 8
=====================================
Write number: 274
Temperature: 1.092857
Total energy: -679.108457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.108457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.888610 (E_RNA)
where:
Base-Base interactions energy: -444.267
where: short stacking energy: -211.827
Base-Backbone interact. energy: -0.143
local terms energy: -235.477843
where:
bonds (distance) C4'-P energy: -46.802
bonds (distance) P-C4' energy: -48.933
flat angles C4'-P-C4' energy: -46.023
flat angles P-C4'-P energy: -32.572
tors. eta vs tors. theta energy: -61.148
Dist. restrs. and SS energy: 0.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 274
Temperature: 1.157143
Total energy: -609.941126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.941126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.822149 (E_RNA)
where:
Base-Base interactions energy: -404.633
where: short stacking energy: -178.654
Base-Backbone interact. energy: -0.251
local terms energy: -205.937897
where:
bonds (distance) C4'-P energy: -42.650
bonds (distance) P-C4' energy: -36.520
flat angles C4'-P-C4' energy: -46.251
flat angles P-C4'-P energy: -34.292
tors. eta vs tors. theta energy: -46.226
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: 6, replica: 2
=====================================
Write number: 274
Temperature: 1.221429
Total energy: -608.720708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.720708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.774636 (E_RNA)
where:
Base-Base interactions energy: -405.641
where: short stacking energy: -171.341
Base-Backbone interact. energy: -0.293
local terms energy: -203.840769
where:
bonds (distance) C4'-P energy: -46.108
bonds (distance) P-C4' energy: -39.702
flat angles C4'-P-C4' energy: -47.944
flat angles P-C4'-P energy: -26.745
tors. eta vs tors. theta energy: -43.342
Dist. restrs. and SS energy: 1.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 274
Temperature: 1.285714
Total energy: -581.443736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.443736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.783909 (E_RNA)
where:
Base-Base interactions energy: -392.509
where: short stacking energy: -181.976
Base-Backbone interact. energy: -0.948
local terms energy: -189.326923
where:
bonds (distance) C4'-P energy: -29.457
bonds (distance) P-C4' energy: -31.870
flat angles C4'-P-C4' energy: -47.633
flat angles P-C4'-P energy: -31.076
tors. eta vs tors. theta energy: -49.291
Dist. restrs. and SS energy: 1.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 274
Temperature: 1.350000
Total energy: -508.358991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.358991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.855525 (E_RNA)
where:
Base-Base interactions energy: -357.523
where: short stacking energy: -166.309
Base-Backbone interact. energy: -0.296
local terms energy: -151.036589
where:
bonds (distance) C4'-P energy: -25.521
bonds (distance) P-C4' energy: -28.059
flat angles C4'-P-C4' energy: -37.054
flat angles P-C4'-P energy: -24.080
tors. eta vs tors. theta energy: -36.322
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: 1, replica: 5
=====================================
Write number: 275
Temperature: 0.900000
Total energy: -844.618051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.618051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.075768 (E_RNA)
where:
Base-Base interactions energy: -603.008
where: short stacking energy: -254.946
Base-Backbone interact. energy: -2.834
local terms energy: -240.234753
where:
bonds (distance) C4'-P energy: -38.584
bonds (distance) P-C4' energy: -41.485
flat angles C4'-P-C4' energy: -55.652
flat angles P-C4'-P energy: -35.417
tors. eta vs tors. theta energy: -69.096
Dist. restrs. and SS energy: 1.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 275
Temperature: 0.964286
Total energy: -789.374529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.374529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.633298 (E_RNA)
where:
Base-Base interactions energy: -547.444
where: short stacking energy: -236.249
Base-Backbone interact. energy: -0.547
local terms energy: -245.642263
where:
bonds (distance) C4'-P energy: -45.430
bonds (distance) P-C4' energy: -51.463
flat angles C4'-P-C4' energy: -52.882
flat angles P-C4'-P energy: -34.757
tors. eta vs tors. theta energy: -61.111
Dist. restrs. and SS energy: 4.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 275
Temperature: 1.028571
Total energy: -762.982292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.982292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.196258 (E_RNA)
where:
Base-Base interactions energy: -536.229
where: short stacking energy: -224.218
Base-Backbone interact. energy: -2.012
local terms energy: -229.955116
where:
bonds (distance) C4'-P energy: -37.191
bonds (distance) P-C4' energy: -46.492
flat angles C4'-P-C4' energy: -44.403
flat angles P-C4'-P energy: -39.555
tors. eta vs tors. theta energy: -62.314
Dist. restrs. and SS energy: 5.214 (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: 8
=====================================
Write number: 275
Temperature: 1.092857
Total energy: -690.069433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.069433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.206568 (E_RNA)
where:
Base-Base interactions energy: -475.397
where: short stacking energy: -230.616
Base-Backbone interact. energy: 0.041
local terms energy: -215.850710
where:
bonds (distance) C4'-P energy: -41.161
bonds (distance) P-C4' energy: -39.933
flat angles C4'-P-C4' energy: -44.493
flat angles P-C4'-P energy: -30.473
tors. eta vs tors. theta energy: -59.791
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: 5, replica: 6
=====================================
Write number: 275
Temperature: 1.157143
Total energy: -611.226580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.226580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.977140 (E_RNA)
where:
Base-Base interactions energy: -402.198
where: short stacking energy: -168.098
Base-Backbone interact. energy: 0.775
local terms energy: -210.554565
where:
bonds (distance) C4'-P energy: -35.920
bonds (distance) P-C4' energy: -48.295
flat angles C4'-P-C4' energy: -47.699
flat angles P-C4'-P energy: -32.038
tors. eta vs tors. theta energy: -46.602
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: 6, replica: 1
=====================================
Write number: 275
Temperature: 1.221429
Total energy: -585.753752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.753752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.530024 (E_RNA)
where:
Base-Base interactions energy: -410.753
where: short stacking energy: -175.784
Base-Backbone interact. energy: -0.583
local terms energy: -175.193456
where:
bonds (distance) C4'-P energy: -25.888
bonds (distance) P-C4' energy: -46.011
flat angles C4'-P-C4' energy: -29.938
flat angles P-C4'-P energy: -29.511
tors. eta vs tors. theta energy: -43.846
Dist. restrs. and SS energy: 0.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 275
Temperature: 1.285714
Total energy: -622.265363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.265363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.187278 (E_RNA)
where:
Base-Base interactions energy: -403.076
where: short stacking energy: -173.116
Base-Backbone interact. energy: -0.389
local terms energy: -219.721990
where:
bonds (distance) C4'-P energy: -38.566
bonds (distance) P-C4' energy: -48.687
flat angles C4'-P-C4' energy: -41.373
flat angles P-C4'-P energy: -33.564
tors. eta vs tors. theta energy: -57.533
Dist. restrs. and SS energy: 0.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 275
Temperature: 1.350000
Total energy: -541.149058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.149058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.510113 (E_RNA)
where:
Base-Base interactions energy: -370.702
where: short stacking energy: -163.929
Base-Backbone interact. energy: -0.779
local terms energy: -170.029327
where:
bonds (distance) C4'-P energy: -42.426
bonds (distance) P-C4' energy: -39.367
flat angles C4'-P-C4' energy: -41.401
flat angles P-C4'-P energy: -14.135
tors. eta vs tors. theta energy: -32.700
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: 1, replica: 3
=====================================
Write number: 276
Temperature: 0.900000
Total energy: -822.426712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.426712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.475479 (E_RNA)
where:
Base-Base interactions energy: -575.056
where: short stacking energy: -252.292
Base-Backbone interact. energy: -1.709
local terms energy: -249.710031
where:
bonds (distance) C4'-P energy: -41.071
bonds (distance) P-C4' energy: -48.699
flat angles C4'-P-C4' energy: -57.177
flat angles P-C4'-P energy: -37.813
tors. eta vs tors. theta energy: -64.949
Dist. restrs. and SS energy: 4.049 (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: 5
=====================================
Write number: 276
Temperature: 0.964286
Total energy: -810.319490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.319490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.495136 (E_RNA)
where:
Base-Base interactions energy: -563.002
where: short stacking energy: -235.970
Base-Backbone interact. energy: -0.098
local terms energy: -249.394901
where:
bonds (distance) C4'-P energy: -49.704
bonds (distance) P-C4' energy: -47.817
flat angles C4'-P-C4' energy: -49.371
flat angles P-C4'-P energy: -37.289
tors. eta vs tors. theta energy: -65.214
Dist. restrs. and SS energy: 2.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 276
Temperature: 1.028571
Total energy: -772.298841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.298841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.806911 (E_RNA)
where:
Base-Base interactions energy: -544.161
where: short stacking energy: -229.455
Base-Backbone interact. energy: -1.052
local terms energy: -229.593723
where:
bonds (distance) C4'-P energy: -47.969
bonds (distance) P-C4' energy: -48.737
flat angles C4'-P-C4' energy: -48.221
flat angles P-C4'-P energy: -29.423
tors. eta vs tors. theta energy: -55.244
Dist. restrs. and SS energy: 2.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 276
Temperature: 1.092857
Total energy: -681.460316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.460316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.919452 (E_RNA)
where:
Base-Base interactions energy: -486.106
where: short stacking energy: -211.348
Base-Backbone interact. energy: -0.731
local terms energy: -195.082515
where:
bonds (distance) C4'-P energy: -39.030
bonds (distance) P-C4' energy: -31.972
flat angles C4'-P-C4' energy: -36.256
flat angles P-C4'-P energy: -28.239
tors. eta vs tors. theta energy: -59.586
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: 1
=====================================
Write number: 276
Temperature: 1.157143
Total energy: -625.924196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.924196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.927921 (E_RNA)
where:
Base-Base interactions energy: -412.606
where: short stacking energy: -165.266
Base-Backbone interact. energy: -1.828
local terms energy: -212.493549
where:
bonds (distance) C4'-P energy: -39.983
bonds (distance) P-C4' energy: -42.569
flat angles C4'-P-C4' energy: -51.216
flat angles P-C4'-P energy: -35.038
tors. eta vs tors. theta energy: -43.688
Dist. restrs. and SS energy: 1.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 276
Temperature: 1.221429
Total energy: -594.079978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.079978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.905803 (E_RNA)
where:
Base-Base interactions energy: -408.621
where: short stacking energy: -176.574
Base-Backbone interact. energy: 0.393
local terms energy: -186.677075
where:
bonds (distance) C4'-P energy: -35.785
bonds (distance) P-C4' energy: -37.849
flat angles C4'-P-C4' energy: -42.515
flat angles P-C4'-P energy: -32.873
tors. eta vs tors. theta energy: -37.655
Dist. restrs. and SS energy: 0.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 276
Temperature: 1.285714
Total energy: -605.447605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.447605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.735742 (E_RNA)
where:
Base-Base interactions energy: -409.722
where: short stacking energy: -181.064
Base-Backbone interact. energy: -1.371
local terms energy: -194.642773
where:
bonds (distance) C4'-P energy: -44.007
bonds (distance) P-C4' energy: -26.783
flat angles C4'-P-C4' energy: -39.211
flat angles P-C4'-P energy: -35.242
tors. eta vs tors. theta energy: -49.399
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: 7
=====================================
Write number: 276
Temperature: 1.350000
Total energy: -531.177814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.177814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.512404 (E_RNA)
where:
Base-Base interactions energy: -362.771
where: short stacking energy: -150.843
Base-Backbone interact. energy: 0.595
local terms energy: -169.336978
where:
bonds (distance) C4'-P energy: -34.001
bonds (distance) P-C4' energy: -40.787
flat angles C4'-P-C4' energy: -39.785
flat angles P-C4'-P energy: -16.085
tors. eta vs tors. theta energy: -38.680
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: 1, replica: 3
=====================================
Write number: 277
Temperature: 0.900000
Total energy: -812.157144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.157144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.644457 (E_RNA)
where:
Base-Base interactions energy: -574.484
where: short stacking energy: -251.136
Base-Backbone interact. energy: -1.338
local terms energy: -240.822885
where:
bonds (distance) C4'-P energy: -41.553
bonds (distance) P-C4' energy: -41.602
flat angles C4'-P-C4' energy: -55.957
flat angles P-C4'-P energy: -38.215
tors. eta vs tors. theta energy: -63.495
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: 2, replica: 5
=====================================
Write number: 277
Temperature: 0.964286
Total energy: -803.904857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.904857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.390414 (E_RNA)
where:
Base-Base interactions energy: -576.230
where: short stacking energy: -236.893
Base-Backbone interact. energy: 1.231
local terms energy: -230.391391
where:
bonds (distance) C4'-P energy: -36.741
bonds (distance) P-C4' energy: -50.915
flat angles C4'-P-C4' energy: -42.465
flat angles P-C4'-P energy: -31.023
tors. eta vs tors. theta energy: -69.247
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: 3, replica: 4
=====================================
Write number: 277
Temperature: 1.028571
Total energy: -783.386000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.386000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.878683 (E_RNA)
where:
Base-Base interactions energy: -554.521
where: short stacking energy: -232.611
Base-Backbone interact. energy: -0.494
local terms energy: -229.863170
where:
bonds (distance) C4'-P energy: -47.532
bonds (distance) P-C4' energy: -45.520
flat angles C4'-P-C4' energy: -48.940
flat angles P-C4'-P energy: -31.483
tors. eta vs tors. theta energy: -56.388
Dist. restrs. and SS energy: 1.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 277
Temperature: 1.092857
Total energy: -698.479655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.479655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.188384 (E_RNA)
where:
Base-Base interactions energy: -479.104
where: short stacking energy: -201.020
Base-Backbone interact. energy: -1.504
local terms energy: -219.580730
where:
bonds (distance) C4'-P energy: -42.776
bonds (distance) P-C4' energy: -44.911
flat angles C4'-P-C4' energy: -44.454
flat angles P-C4'-P energy: -32.270
tors. eta vs tors. theta energy: -55.168
Dist. restrs. and SS energy: 1.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 277
Temperature: 1.157143
Total energy: -591.244015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.244015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.666144 (E_RNA)
where:
Base-Base interactions energy: -402.506
where: short stacking energy: -158.373
Base-Backbone interact. energy: -0.716
local terms energy: -188.443695
where:
bonds (distance) C4'-P energy: -49.960
bonds (distance) P-C4' energy: -38.013
flat angles C4'-P-C4' energy: -42.684
flat angles P-C4'-P energy: -18.038
tors. eta vs tors. theta energy: -39.749
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: 6, replica: 2
=====================================
Write number: 277
Temperature: 1.221429
Total energy: -557.637105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.637105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.162698 (E_RNA)
where:
Base-Base interactions energy: -385.743
where: short stacking energy: -165.568
Base-Backbone interact. energy: -1.333
local terms energy: -171.086611
where:
bonds (distance) C4'-P energy: -38.737
bonds (distance) P-C4' energy: -36.714
flat angles C4'-P-C4' energy: -41.143
flat angles P-C4'-P energy: -20.021
tors. eta vs tors. theta energy: -34.471
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: 7, replica: 6
=====================================
Write number: 277
Temperature: 1.285714
Total energy: -565.046005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.046005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.962557 (E_RNA)
where:
Base-Base interactions energy: -391.931
where: short stacking energy: -168.230
Base-Backbone interact. energy: -0.792
local terms energy: -173.239368
where:
bonds (distance) C4'-P energy: -39.695
bonds (distance) P-C4' energy: -31.606
flat angles C4'-P-C4' energy: -37.141
flat angles P-C4'-P energy: -24.976
tors. eta vs tors. theta energy: -39.821
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: 8, replica: 7
=====================================
Write number: 277
Temperature: 1.350000
Total energy: -508.924088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.924088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.130461 (E_RNA)
where:
Base-Base interactions energy: -353.262
where: short stacking energy: -158.691
Base-Backbone interact. energy: 0.444
local terms energy: -158.312816
where:
bonds (distance) C4'-P energy: -27.426
bonds (distance) P-C4' energy: -29.025
flat angles C4'-P-C4' energy: -40.677
flat angles P-C4'-P energy: -27.377
tors. eta vs tors. theta energy: -33.808
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: 1, replica: 5
=====================================
Write number: 278
Temperature: 0.900000
Total energy: -828.359095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.359095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.641436 (E_RNA)
where:
Base-Base interactions energy: -588.260
where: short stacking energy: -237.397
Base-Backbone interact. energy: -1.851
local terms energy: -240.531083
where:
bonds (distance) C4'-P energy: -48.613
bonds (distance) P-C4' energy: -40.199
flat angles C4'-P-C4' energy: -50.067
flat angles P-C4'-P energy: -34.848
tors. eta vs tors. theta energy: -66.804
Dist. restrs. and SS energy: 2.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 278
Temperature: 0.964286
Total energy: -804.463391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.463391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.312711 (E_RNA)
where:
Base-Base interactions energy: -569.881
where: short stacking energy: -254.906
Base-Backbone interact. energy: -0.950
local terms energy: -237.481964
where:
bonds (distance) C4'-P energy: -42.198
bonds (distance) P-C4' energy: -44.606
flat angles C4'-P-C4' energy: -49.547
flat angles P-C4'-P energy: -36.842
tors. eta vs tors. theta energy: -64.289
Dist. restrs. and SS energy: 3.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 278
Temperature: 1.028571
Total energy: -771.027423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.027423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.633103 (E_RNA)
where:
Base-Base interactions energy: -539.827
where: short stacking energy: -237.192
Base-Backbone interact. energy: -0.538
local terms energy: -232.267513
where:
bonds (distance) C4'-P energy: -42.759
bonds (distance) P-C4' energy: -54.534
flat angles C4'-P-C4' energy: -48.473
flat angles P-C4'-P energy: -27.583
tors. eta vs tors. theta energy: -58.919
Dist. restrs. and SS energy: 1.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 278
Temperature: 1.092857
Total energy: -679.588223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.588223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.241038 (E_RNA)
where:
Base-Base interactions energy: -463.173
where: short stacking energy: -212.470
Base-Backbone interact. energy: 0.066
local terms energy: -217.133865
where:
bonds (distance) C4'-P energy: -35.113
bonds (distance) P-C4' energy: -42.338
flat angles C4'-P-C4' energy: -51.739
flat angles P-C4'-P energy: -31.236
tors. eta vs tors. theta energy: -56.708
Dist. restrs. and SS energy: 0.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 278
Temperature: 1.157143
Total energy: -630.930594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.930594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.854531 (E_RNA)
where:
Base-Base interactions energy: -432.044
where: short stacking energy: -195.216
Base-Backbone interact. energy: -0.898
local terms energy: -198.912952
where:
bonds (distance) C4'-P energy: -37.554
bonds (distance) P-C4' energy: -43.792
flat angles C4'-P-C4' energy: -41.749
flat angles P-C4'-P energy: -27.791
tors. eta vs tors. theta energy: -48.028
Dist. restrs. and SS energy: 0.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 278
Temperature: 1.221429
Total energy: -580.541904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.541904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.897830 (E_RNA)
where:
Base-Base interactions energy: -396.897
where: short stacking energy: -171.239
Base-Backbone interact. energy: -0.316
local terms energy: -183.685431
where:
bonds (distance) C4'-P energy: -38.086
bonds (distance) P-C4' energy: -38.748
flat angles C4'-P-C4' energy: -48.163
flat angles P-C4'-P energy: -25.081
tors. eta vs tors. theta energy: -33.607
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 278
Temperature: 1.285714
Total energy: -579.881259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.881259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.562836 (E_RNA)
where:
Base-Base interactions energy: -391.837
where: short stacking energy: -173.347
Base-Backbone interact. energy: 0.401
local terms energy: -189.126518
where:
bonds (distance) C4'-P energy: -33.435
bonds (distance) P-C4' energy: -47.014
flat angles C4'-P-C4' energy: -38.680
flat angles P-C4'-P energy: -28.287
tors. eta vs tors. theta energy: -41.711
Dist. restrs. and SS energy: 0.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 278
Temperature: 1.350000
Total energy: -551.318183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.318183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.682914 (E_RNA)
where:
Base-Base interactions energy: -380.160
where: short stacking energy: -163.623
Base-Backbone interact. energy: 0.808
local terms energy: -173.330606
where:
bonds (distance) C4'-P energy: -39.199
bonds (distance) P-C4' energy: -24.643
flat angles C4'-P-C4' energy: -39.403
flat angles P-C4'-P energy: -27.839
tors. eta vs tors. theta energy: -42.247
Dist. restrs. and SS energy: 1.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 279
Temperature: 0.900000
Total energy: -836.229361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.229361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.587103 (E_RNA)
where:
Base-Base interactions energy: -592.170
where: short stacking energy: -251.995
Base-Backbone interact. energy: -1.130
local terms energy: -244.287521
where:
bonds (distance) C4'-P energy: -45.151
bonds (distance) P-C4' energy: -46.386
flat angles C4'-P-C4' energy: -53.694
flat angles P-C4'-P energy: -36.485
tors. eta vs tors. theta energy: -62.573
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: 2, replica: 3
=====================================
Write number: 279
Temperature: 0.964286
Total energy: -778.131587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.131587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.919472 (E_RNA)
where:
Base-Base interactions energy: -551.311
where: short stacking energy: -236.593
Base-Backbone interact. energy: 0.318
local terms energy: -231.323810
where:
bonds (distance) C4'-P energy: -39.747
bonds (distance) P-C4' energy: -41.814
flat angles C4'-P-C4' energy: -54.316
flat angles P-C4'-P energy: -31.079
tors. eta vs tors. theta energy: -64.369
Dist. restrs. and SS energy: 3.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 279
Temperature: 1.028571
Total energy: -772.424086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.424086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.238521 (E_RNA)
where:
Base-Base interactions energy: -523.667
where: short stacking energy: -237.662
Base-Backbone interact. energy: 1.857
local terms energy: -252.427957
where:
bonds (distance) C4'-P energy: -44.435
bonds (distance) P-C4' energy: -49.127
flat angles C4'-P-C4' energy: -52.699
flat angles P-C4'-P energy: -38.957
tors. eta vs tors. theta energy: -67.210
Dist. restrs. and SS energy: 1.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 279
Temperature: 1.092857
Total energy: -701.954521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.954521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.745075 (E_RNA)
where:
Base-Base interactions energy: -466.765
where: short stacking energy: -223.938
Base-Backbone interact. energy: 1.283
local terms energy: -239.262984
where:
bonds (distance) C4'-P energy: -47.135
bonds (distance) P-C4' energy: -50.283
flat angles C4'-P-C4' energy: -44.529
flat angles P-C4'-P energy: -36.706
tors. eta vs tors. theta energy: -60.609
Dist. restrs. and SS energy: 2.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 279
Temperature: 1.157143
Total energy: -613.281894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.281894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.041450 (E_RNA)
where:
Base-Base interactions energy: -416.080
where: short stacking energy: -180.344
Base-Backbone interact. energy: 0.447
local terms energy: -198.408039
where:
bonds (distance) C4'-P energy: -34.252
bonds (distance) P-C4' energy: -49.081
flat angles C4'-P-C4' energy: -41.327
flat angles P-C4'-P energy: -30.663
tors. eta vs tors. theta energy: -43.086
Dist. restrs. and SS energy: 0.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 279
Temperature: 1.221429
Total energy: -574.463324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.463324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.927839 (E_RNA)
where:
Base-Base interactions energy: -406.306
where: short stacking energy: -172.175
Base-Backbone interact. energy: 5.676
local terms energy: -174.297275
where:
bonds (distance) C4'-P energy: -27.399
bonds (distance) P-C4' energy: -33.181
flat angles C4'-P-C4' energy: -39.620
flat angles P-C4'-P energy: -29.478
tors. eta vs tors. theta energy: -44.618
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: 7, replica: 6
=====================================
Write number: 279
Temperature: 1.285714
Total energy: -558.321273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.321273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.034260 (E_RNA)
where:
Base-Base interactions energy: -366.263
where: short stacking energy: -154.544
Base-Backbone interact. energy: -1.186
local terms energy: -191.585736
where:
bonds (distance) C4'-P energy: -49.300
bonds (distance) P-C4' energy: -36.433
flat angles C4'-P-C4' energy: -49.674
flat angles P-C4'-P energy: -23.414
tors. eta vs tors. theta energy: -32.765
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: 7
=====================================
Write number: 279
Temperature: 1.350000
Total energy: -566.820787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.820787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.969220 (E_RNA)
where:
Base-Base interactions energy: -391.859
where: short stacking energy: -160.709
Base-Backbone interact. energy: -2.082
local terms energy: -175.028785
where:
bonds (distance) C4'-P energy: -35.069
bonds (distance) P-C4' energy: -32.747
flat angles C4'-P-C4' energy: -46.538
flat angles P-C4'-P energy: -20.784
tors. eta vs tors. theta energy: -39.891
Dist. restrs. and SS energy: 2.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 280
Temperature: 0.900000
Total energy: -834.289157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.289157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.743691 (E_RNA)
where:
Base-Base interactions energy: -599.022
where: short stacking energy: -249.981
Base-Backbone interact. energy: -1.333
local terms energy: -235.388324
where:
bonds (distance) C4'-P energy: -47.512
bonds (distance) P-C4' energy: -39.033
flat angles C4'-P-C4' energy: -50.321
flat angles P-C4'-P energy: -33.094
tors. eta vs tors. theta energy: -65.428
Dist. restrs. and SS energy: 1.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 280
Temperature: 0.964286
Total energy: -793.071720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.071720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.229340 (E_RNA)
where:
Base-Base interactions energy: -563.040
where: short stacking energy: -241.915
Base-Backbone interact. energy: -0.137
local terms energy: -235.052463
where:
bonds (distance) C4'-P energy: -38.186
bonds (distance) P-C4' energy: -41.988
flat angles C4'-P-C4' energy: -57.826
flat angles P-C4'-P energy: -39.505
tors. eta vs tors. theta energy: -57.549
Dist. restrs. and SS energy: 5.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 280
Temperature: 1.028571
Total energy: -801.201558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.201558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.516112 (E_RNA)
where:
Base-Base interactions energy: -559.514
where: short stacking energy: -232.806
Base-Backbone interact. energy: 0.690
local terms energy: -245.691982
where:
bonds (distance) C4'-P energy: -48.331
bonds (distance) P-C4' energy: -45.013
flat angles C4'-P-C4' energy: -47.329
flat angles P-C4'-P energy: -37.433
tors. eta vs tors. theta energy: -67.586
Dist. restrs. and SS energy: 3.315 (S_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: 280
Temperature: 1.092857
Total energy: -695.727100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.727100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.827393 (E_RNA)
where:
Base-Base interactions energy: -470.660
where: short stacking energy: -220.582
Base-Backbone interact. energy: 0.127
local terms energy: -226.294856
where:
bonds (distance) C4'-P energy: -41.842
bonds (distance) P-C4' energy: -44.617
flat angles C4'-P-C4' energy: -45.814
flat angles P-C4'-P energy: -35.219
tors. eta vs tors. theta energy: -58.802
Dist. restrs. and SS energy: 1.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 280
Temperature: 1.157143
Total energy: -591.952910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.952910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.648720 (E_RNA)
where:
Base-Base interactions energy: -405.997
where: short stacking energy: -189.900
Base-Backbone interact. energy: -0.376
local terms energy: -186.276384
where:
bonds (distance) C4'-P energy: -36.882
bonds (distance) P-C4' energy: -41.650
flat angles C4'-P-C4' energy: -42.114
flat angles P-C4'-P energy: -24.113
tors. eta vs tors. theta energy: -41.518
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: 6, replica: 1
=====================================
Write number: 280
Temperature: 1.221429
Total energy: -606.205759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.205759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.714445 (E_RNA)
where:
Base-Base interactions energy: -412.025
where: short stacking energy: -179.069
Base-Backbone interact. energy: -0.149
local terms energy: -195.540206
where:
bonds (distance) C4'-P energy: -39.576
bonds (distance) P-C4' energy: -33.533
flat angles C4'-P-C4' energy: -54.003
flat angles P-C4'-P energy: -17.542
tors. eta vs tors. theta energy: -50.887
Dist. restrs. and SS energy: 1.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 280
Temperature: 1.285714
Total energy: -590.418753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.418753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.402625 (E_RNA)
where:
Base-Base interactions energy: -409.901
where: short stacking energy: -171.281
Base-Backbone interact. energy: -1.962
local terms energy: -179.539609
where:
bonds (distance) C4'-P energy: -31.214
bonds (distance) P-C4' energy: -41.651
flat angles C4'-P-C4' energy: -34.669
flat angles P-C4'-P energy: -31.940
tors. eta vs tors. theta energy: -40.065
Dist. restrs. and SS energy: 0.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 280
Temperature: 1.350000
Total energy: -564.073469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.073469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.636920 (E_RNA)
where:
Base-Base interactions energy: -397.504
where: short stacking energy: -170.151
Base-Backbone interact. energy: -0.326
local terms energy: -166.806208
where:
bonds (distance) C4'-P energy: -33.898
bonds (distance) P-C4' energy: -40.436
flat angles C4'-P-C4' energy: -43.134
flat angles P-C4'-P energy: -16.094
tors. eta vs tors. theta energy: -33.244
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: 1, replica: 5
=====================================
Write number: 281
Temperature: 0.900000
Total energy: -841.018185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.018185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.889382 (E_RNA)
where:
Base-Base interactions energy: -574.907
where: short stacking energy: -245.650
Base-Backbone interact. energy: -1.492
local terms energy: -266.490088
where:
bonds (distance) C4'-P energy: -47.171
bonds (distance) P-C4' energy: -50.342
flat angles C4'-P-C4' energy: -59.040
flat angles P-C4'-P energy: -46.157
tors. eta vs tors. theta energy: -63.780
Dist. restrs. and SS energy: 1.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 281
Temperature: 0.964286
Total energy: -827.655645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.655645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.545014 (E_RNA)
where:
Base-Base interactions energy: -583.572
where: short stacking energy: -248.654
Base-Backbone interact. energy: -1.725
local terms energy: -246.248301
where:
bonds (distance) C4'-P energy: -44.047
bonds (distance) P-C4' energy: -38.990
flat angles C4'-P-C4' energy: -54.848
flat angles P-C4'-P energy: -37.760
tors. eta vs tors. theta energy: -70.603
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: 3, replica: 3
=====================================
Write number: 281
Temperature: 1.028571
Total energy: -770.593991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.593991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.793565 (E_RNA)
where:
Base-Base interactions energy: -559.534
where: short stacking energy: -235.403
Base-Backbone interact. energy: -0.648
local terms energy: -214.611352
where:
bonds (distance) C4'-P energy: -41.443
bonds (distance) P-C4' energy: -30.695
flat angles C4'-P-C4' energy: -47.826
flat angles P-C4'-P energy: -33.731
tors. eta vs tors. theta energy: -60.917
Dist. restrs. and SS energy: 4.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 281
Temperature: 1.092857
Total energy: -715.362638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.362638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.420337 (E_RNA)
where:
Base-Base interactions energy: -482.995
where: short stacking energy: -220.231
Base-Backbone interact. energy: -0.856
local terms energy: -232.569063
where:
bonds (distance) C4'-P energy: -42.221
bonds (distance) P-C4' energy: -41.547
flat angles C4'-P-C4' energy: -52.491
flat angles P-C4'-P energy: -36.217
tors. eta vs tors. theta energy: -60.094
Dist. restrs. and SS energy: 1.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 281
Temperature: 1.157143
Total energy: -629.746242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.746242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.320470 (E_RNA)
where:
Base-Base interactions energy: -427.334
where: short stacking energy: -178.356
Base-Backbone interact. energy: -0.621
local terms energy: -202.365277
where:
bonds (distance) C4'-P energy: -40.045
bonds (distance) P-C4' energy: -36.251
flat angles C4'-P-C4' energy: -48.145
flat angles P-C4'-P energy: -32.914
tors. eta vs tors. theta energy: -45.011
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: 6, replica: 6
=====================================
Write number: 281
Temperature: 1.221429
Total energy: -627.437538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.437538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.438810 (E_RNA)
where:
Base-Base interactions energy: -426.805
where: short stacking energy: -177.373
Base-Backbone interact. energy: -0.524
local terms energy: -202.109885
where:
bonds (distance) C4'-P energy: -39.184
bonds (distance) P-C4' energy: -51.457
flat angles C4'-P-C4' energy: -51.080
flat angles P-C4'-P energy: -25.756
tors. eta vs tors. theta energy: -34.633
Dist. restrs. and SS energy: 2.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 281
Temperature: 1.285714
Total energy: -580.586313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.586313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.550453 (E_RNA)
where:
Base-Base interactions energy: -402.195
where: short stacking energy: -173.098
Base-Backbone interact. energy: 1.537
local terms energy: -180.892547
where:
bonds (distance) C4'-P energy: -40.927
bonds (distance) P-C4' energy: -43.810
flat angles C4'-P-C4' energy: -32.787
flat angles P-C4'-P energy: -19.775
tors. eta vs tors. theta energy: -43.594
Dist. restrs. and SS energy: 0.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 281
Temperature: 1.350000
Total energy: -551.528424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.528424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.045378 (E_RNA)
where:
Base-Base interactions energy: -391.215
where: short stacking energy: -160.970
Base-Backbone interact. energy: -0.489
local terms energy: -160.341332
where:
bonds (distance) C4'-P energy: -19.885
bonds (distance) P-C4' energy: -37.742
flat angles C4'-P-C4' energy: -42.135
flat angles P-C4'-P energy: -29.649
tors. eta vs tors. theta energy: -30.930
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: 4
=====================================
Write number: 282
Temperature: 0.900000
Total energy: -837.399474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.399474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.532177 (E_RNA)
where:
Base-Base interactions energy: -585.834
where: short stacking energy: -258.364
Base-Backbone interact. energy: -0.214
local terms energy: -254.483455
where:
bonds (distance) C4'-P energy: -48.424
bonds (distance) P-C4' energy: -45.127
flat angles C4'-P-C4' energy: -56.634
flat angles P-C4'-P energy: -36.802
tors. eta vs tors. theta energy: -67.497
Dist. restrs. and SS energy: 3.133 (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: 5
=====================================
Write number: 282
Temperature: 0.964286
Total energy: -818.373755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.373755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.509832 (E_RNA)
where:
Base-Base interactions energy: -573.082
where: short stacking energy: -244.323
Base-Backbone interact. energy: -1.095
local terms energy: -246.333389
where:
bonds (distance) C4'-P energy: -43.906
bonds (distance) P-C4' energy: -46.810
flat angles C4'-P-C4' energy: -52.333
flat angles P-C4'-P energy: -36.631
tors. eta vs tors. theta energy: -66.653
Dist. restrs. and SS energy: 2.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 282
Temperature: 1.028571
Total energy: -752.734182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.734182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.963331 (E_RNA)
where:
Base-Base interactions energy: -525.163
where: short stacking energy: -219.296
Base-Backbone interact. energy: -1.563
local terms energy: -231.237647
where:
bonds (distance) C4'-P energy: -45.180
bonds (distance) P-C4' energy: -44.338
flat angles C4'-P-C4' energy: -52.860
flat angles P-C4'-P energy: -29.731
tors. eta vs tors. theta energy: -59.128
Dist. restrs. and SS energy: 5.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 282
Temperature: 1.092857
Total energy: -727.654541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.654541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.406821 (E_RNA)
where:
Base-Base interactions energy: -504.801
where: short stacking energy: -233.971
Base-Backbone interact. energy: -1.333
local terms energy: -222.272918
where:
bonds (distance) C4'-P energy: -39.329
bonds (distance) P-C4' energy: -52.510
flat angles C4'-P-C4' energy: -49.797
flat angles P-C4'-P energy: -25.492
tors. eta vs tors. theta energy: -55.145
Dist. restrs. and SS energy: 0.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 282
Temperature: 1.157143
Total energy: -635.355016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.355016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.035863 (E_RNA)
where:
Base-Base interactions energy: -422.111
where: short stacking energy: -192.396
Base-Backbone interact. energy: -0.404
local terms energy: -213.520680
where:
bonds (distance) C4'-P energy: -42.064
bonds (distance) P-C4' energy: -46.009
flat angles C4'-P-C4' energy: -44.841
flat angles P-C4'-P energy: -24.376
tors. eta vs tors. theta energy: -56.230
Dist. restrs. and SS energy: 0.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 282
Temperature: 1.221429
Total energy: -619.611407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.611407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.894535 (E_RNA)
where:
Base-Base interactions energy: -438.983
where: short stacking energy: -183.234
Base-Backbone interact. energy: 2.821
local terms energy: -184.732881
where:
bonds (distance) C4'-P energy: -28.708
bonds (distance) P-C4' energy: -46.725
flat angles C4'-P-C4' energy: -46.626
flat angles P-C4'-P energy: -21.890
tors. eta vs tors. theta energy: -40.785
Dist. restrs. and SS energy: 1.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 282
Temperature: 1.285714
Total energy: -562.700577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.700577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.987685 (E_RNA)
where:
Base-Base interactions energy: -384.300
where: short stacking energy: -150.058
Base-Backbone interact. energy: -0.408
local terms energy: -179.280233
where:
bonds (distance) C4'-P energy: -47.098
bonds (distance) P-C4' energy: -39.851
flat angles C4'-P-C4' energy: -43.297
flat angles P-C4'-P energy: -21.665
tors. eta vs tors. theta energy: -27.370
Dist. restrs. and SS energy: 1.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 282
Temperature: 1.350000
Total energy: -518.359390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.359390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.944010 (E_RNA)
where:
Base-Base interactions energy: -362.700
where: short stacking energy: -149.541
Base-Backbone interact. energy: -0.801
local terms energy: -156.442499
where:
bonds (distance) C4'-P energy: -36.552
bonds (distance) P-C4' energy: -37.743
flat angles C4'-P-C4' energy: -22.659
flat angles P-C4'-P energy: -27.138
tors. eta vs tors. theta energy: -32.351
Dist. restrs. and SS energy: 1.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 283
Temperature: 0.900000
Total energy: -811.505625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.505625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.815616 (E_RNA)
where:
Base-Base interactions energy: -565.779
where: short stacking energy: -250.581
Base-Backbone interact. energy: 0.292
local terms energy: -249.327998
where:
bonds (distance) C4'-P energy: -37.008
bonds (distance) P-C4' energy: -47.020
flat angles C4'-P-C4' energy: -53.920
flat angles P-C4'-P energy: -40.278
tors. eta vs tors. theta energy: -71.102
Dist. restrs. and SS energy: 3.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 283
Temperature: 0.964286
Total energy: -809.774454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.774454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.615918 (E_RNA)
where:
Base-Base interactions energy: -563.837
where: short stacking energy: -232.266
Base-Backbone interact. energy: -2.010
local terms energy: -244.768940
where:
bonds (distance) C4'-P energy: -39.334
bonds (distance) P-C4' energy: -47.172
flat angles C4'-P-C4' energy: -52.148
flat angles P-C4'-P energy: -43.143
tors. eta vs tors. theta energy: -62.973
Dist. restrs. and SS energy: 0.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 283
Temperature: 1.028571
Total energy: -743.972088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -743.972088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -747.741277 (E_RNA)
where:
Base-Base interactions energy: -514.925
where: short stacking energy: -213.947
Base-Backbone interact. energy: -0.726
local terms energy: -232.090147
where:
bonds (distance) C4'-P energy: -39.927
bonds (distance) P-C4' energy: -50.014
flat angles C4'-P-C4' energy: -50.181
flat angles P-C4'-P energy: -37.437
tors. eta vs tors. theta energy: -54.531
Dist. restrs. and SS energy: 3.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 283
Temperature: 1.092857
Total energy: -716.305823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -716.305823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.652168 (E_RNA)
where:
Base-Base interactions energy: -500.879
where: short stacking energy: -227.913
Base-Backbone interact. energy: -0.233
local terms energy: -215.540884
where:
bonds (distance) C4'-P energy: -35.637
bonds (distance) P-C4' energy: -44.639
flat angles C4'-P-C4' energy: -44.215
flat angles P-C4'-P energy: -27.688
tors. eta vs tors. theta energy: -63.361
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: 2
=====================================
Write number: 283
Temperature: 1.157143
Total energy: -607.849764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.849764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.989137 (E_RNA)
where:
Base-Base interactions energy: -414.237
where: short stacking energy: -184.051
Base-Backbone interact. energy: 1.143
local terms energy: -195.895116
where:
bonds (distance) C4'-P energy: -39.095
bonds (distance) P-C4' energy: -42.511
flat angles C4'-P-C4' energy: -45.036
flat angles P-C4'-P energy: -30.233
tors. eta vs tors. theta energy: -39.020
Dist. restrs. and SS energy: 1.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 283
Temperature: 1.221429
Total energy: -590.368958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.368958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.743547 (E_RNA)
where:
Base-Base interactions energy: -396.282
where: short stacking energy: -168.511
Base-Backbone interact. energy: 0.853
local terms energy: -196.314265
where:
bonds (distance) C4'-P energy: -37.871
bonds (distance) P-C4' energy: -47.286
flat angles C4'-P-C4' energy: -49.422
flat angles P-C4'-P energy: -26.296
tors. eta vs tors. theta energy: -35.438
Dist. restrs. and SS energy: 1.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 283
Temperature: 1.285714
Total energy: -586.222492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.222492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.743294 (E_RNA)
where:
Base-Base interactions energy: -409.785
where: short stacking energy: -169.458
Base-Backbone interact. energy: 0.374
local terms energy: -177.332427
where:
bonds (distance) C4'-P energy: -40.568
bonds (distance) P-C4' energy: -46.501
flat angles C4'-P-C4' energy: -33.286
flat angles P-C4'-P energy: -19.405
tors. eta vs tors. theta energy: -37.572
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: 8, replica: 1
=====================================
Write number: 283
Temperature: 1.350000
Total energy: -532.634343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.634343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.815392 (E_RNA)
where:
Base-Base interactions energy: -365.005
where: short stacking energy: -149.591
Base-Backbone interact. energy: -0.464
local terms energy: -168.345693
where:
bonds (distance) C4'-P energy: -42.375
bonds (distance) P-C4' energy: -35.840
flat angles C4'-P-C4' energy: -40.918
flat angles P-C4'-P energy: -26.935
tors. eta vs tors. theta energy: -22.277
Dist. restrs. and SS energy: 1.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 284
Temperature: 0.900000
Total energy: -833.456799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.456799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.289600 (E_RNA)
where:
Base-Base interactions energy: -586.790
where: short stacking energy: -262.023
Base-Backbone interact. energy: -3.278
local terms energy: -245.221945
where:
bonds (distance) C4'-P energy: -41.013
bonds (distance) P-C4' energy: -50.259
flat angles C4'-P-C4' energy: -48.803
flat angles P-C4'-P energy: -35.024
tors. eta vs tors. theta energy: -70.123
Dist. restrs. and SS energy: 1.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 284
Temperature: 0.964286
Total energy: -827.716192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.716192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.500728 (E_RNA)
where:
Base-Base interactions energy: -584.083
where: short stacking energy: -259.242
Base-Backbone interact. energy: -2.139
local terms energy: -243.279562
where:
bonds (distance) C4'-P energy: -45.399
bonds (distance) P-C4' energy: -43.468
flat angles C4'-P-C4' energy: -53.040
flat angles P-C4'-P energy: -36.382
tors. eta vs tors. theta energy: -64.991
Dist. restrs. and SS energy: 1.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 284
Temperature: 1.028571
Total energy: -720.659629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.659629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.304865 (E_RNA)
where:
Base-Base interactions energy: -506.135
where: short stacking energy: -201.233
Base-Backbone interact. energy: -2.290
local terms energy: -215.879736
where:
bonds (distance) C4'-P energy: -45.857
bonds (distance) P-C4' energy: -44.440
flat angles C4'-P-C4' energy: -49.084
flat angles P-C4'-P energy: -26.849
tors. eta vs tors. theta energy: -49.649
Dist. restrs. and SS energy: 3.645 (S_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: 284
Temperature: 1.092857
Total energy: -734.502800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -734.502800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -735.599891 (E_RNA)
where:
Base-Base interactions energy: -506.986
where: short stacking energy: -226.274
Base-Backbone interact. energy: -0.049
local terms energy: -228.564926
where:
bonds (distance) C4'-P energy: -42.827
bonds (distance) P-C4' energy: -48.560
flat angles C4'-P-C4' energy: -46.887
flat angles P-C4'-P energy: -27.879
tors. eta vs tors. theta energy: -62.412
Dist. restrs. and SS energy: 1.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 284
Temperature: 1.157143
Total energy: -632.248328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.248328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.941725 (E_RNA)
where:
Base-Base interactions energy: -437.085
where: short stacking energy: -204.611
Base-Backbone interact. energy: -0.672
local terms energy: -195.184239
where:
bonds (distance) C4'-P energy: -34.930
bonds (distance) P-C4' energy: -36.529
flat angles C4'-P-C4' energy: -35.430
flat angles P-C4'-P energy: -34.197
tors. eta vs tors. theta energy: -54.099
Dist. restrs. and SS energy: 0.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 284
Temperature: 1.221429
Total energy: -582.659792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.659792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.793732 (E_RNA)
where:
Base-Base interactions energy: -398.317
where: short stacking energy: -174.470
Base-Backbone interact. energy: -1.395
local terms energy: -184.081990
where:
bonds (distance) C4'-P energy: -26.963
bonds (distance) P-C4' energy: -44.452
flat angles C4'-P-C4' energy: -44.659
flat angles P-C4'-P energy: -30.275
tors. eta vs tors. theta energy: -37.733
Dist. restrs. and SS energy: 1.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 284
Temperature: 1.285714
Total energy: -607.607381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.607381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.289935 (E_RNA)
where:
Base-Base interactions energy: -439.294
where: short stacking energy: -193.036
Base-Backbone interact. energy: -0.613
local terms energy: -168.383148
where:
bonds (distance) C4'-P energy: -28.924
bonds (distance) P-C4' energy: -28.551
flat angles C4'-P-C4' energy: -36.926
flat angles P-C4'-P energy: -26.002
tors. eta vs tors. theta energy: -47.980
Dist. restrs. and SS energy: 0.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 284
Temperature: 1.350000
Total energy: -549.383083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.383083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.250111 (E_RNA)
where:
Base-Base interactions energy: -374.870
where: short stacking energy: -156.150
Base-Backbone interact. energy: -0.934
local terms energy: -175.446151
where:
bonds (distance) C4'-P energy: -34.924
bonds (distance) P-C4' energy: -32.529
flat angles C4'-P-C4' energy: -40.735
flat angles P-C4'-P energy: -31.047
tors. eta vs tors. theta energy: -36.211
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: 1, replica: 4
=====================================
Write number: 285
Temperature: 0.900000
Total energy: -829.483407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.483407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.497658 (E_RNA)
where:
Base-Base interactions energy: -589.648
where: short stacking energy: -248.468
Base-Backbone interact. energy: -0.087
local terms energy: -241.762384
where:
bonds (distance) C4'-P energy: -46.549
bonds (distance) P-C4' energy: -38.056
flat angles C4'-P-C4' energy: -52.680
flat angles P-C4'-P energy: -37.467
tors. eta vs tors. theta energy: -67.011
Dist. restrs. and SS energy: 2.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 285
Temperature: 0.964286
Total energy: -813.771302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.771302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.908793 (E_RNA)
where:
Base-Base interactions energy: -572.739
where: short stacking energy: -236.190
Base-Backbone interact. energy: -1.656
local terms energy: -240.513634
where:
bonds (distance) C4'-P energy: -37.175
bonds (distance) P-C4' energy: -49.666
flat angles C4'-P-C4' energy: -48.399
flat angles P-C4'-P energy: -39.690
tors. eta vs tors. theta energy: -65.584
Dist. restrs. and SS energy: 1.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 285
Temperature: 1.028571
Total energy: -745.305957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.305957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.394760 (E_RNA)
where:
Base-Base interactions energy: -516.220
where: short stacking energy: -231.675
Base-Backbone interact. energy: -2.901
local terms energy: -229.273181
where:
bonds (distance) C4'-P energy: -49.365
bonds (distance) P-C4' energy: -47.018
flat angles C4'-P-C4' energy: -49.540
flat angles P-C4'-P energy: -27.355
tors. eta vs tors. theta energy: -55.995
Dist. restrs. and SS energy: 3.089 (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: 8
=====================================
Write number: 285
Temperature: 1.092857
Total energy: -721.633995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.633995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.959618 (E_RNA)
where:
Base-Base interactions energy: -500.468
where: short stacking energy: -221.145
Base-Backbone interact. energy: -0.827
local terms energy: -221.664533
where:
bonds (distance) C4'-P energy: -43.561
bonds (distance) P-C4' energy: -38.321
flat angles C4'-P-C4' energy: -45.138
flat angles P-C4'-P energy: -34.692
tors. eta vs tors. theta energy: -59.953
Dist. restrs. and SS energy: 1.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 285
Temperature: 1.157143
Total energy: -613.630045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.630045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.330738 (E_RNA)
where:
Base-Base interactions energy: -418.305
where: short stacking energy: -190.968
Base-Backbone interact. energy: -0.940
local terms energy: -196.085797
where:
bonds (distance) C4'-P energy: -35.810
bonds (distance) P-C4' energy: -40.852
flat angles C4'-P-C4' energy: -40.828
flat angles P-C4'-P energy: -30.321
tors. eta vs tors. theta energy: -48.275
Dist. restrs. and SS energy: 1.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 285
Temperature: 1.221429
Total energy: -580.867225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.867225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.962749 (E_RNA)
where:
Base-Base interactions energy: -389.483
where: short stacking energy: -176.094
Base-Backbone interact. energy: -0.659
local terms energy: -191.821133
where:
bonds (distance) C4'-P energy: -31.973
bonds (distance) P-C4' energy: -44.004
flat angles C4'-P-C4' energy: -45.511
flat angles P-C4'-P energy: -30.219
tors. eta vs tors. theta energy: -40.114
Dist. restrs. and SS energy: 1.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 285
Temperature: 1.285714
Total energy: -585.706062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.706062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.295184 (E_RNA)
where:
Base-Base interactions energy: -405.728
where: short stacking energy: -164.362
Base-Backbone interact. energy: 0.257
local terms energy: -181.824336
where:
bonds (distance) C4'-P energy: -41.531
bonds (distance) P-C4' energy: -32.309
flat angles C4'-P-C4' energy: -44.916
flat angles P-C4'-P energy: -20.554
tors. eta vs tors. theta energy: -42.515
Dist. restrs. and SS energy: 1.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 285
Temperature: 1.350000
Total energy: -555.962008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.962008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.812438 (E_RNA)
where:
Base-Base interactions energy: -391.765
where: short stacking energy: -154.913
Base-Backbone interact. energy: 0.189
local terms energy: -165.237095
where:
bonds (distance) C4'-P energy: -40.186
bonds (distance) P-C4' energy: -34.850
flat angles C4'-P-C4' energy: -34.277
flat angles P-C4'-P energy: -25.560
tors. eta vs tors. theta energy: -30.365
Dist. restrs. and SS energy: 0.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 286
Temperature: 0.900000
Total energy: -835.668359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.668359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.100824 (E_RNA)
where:
Base-Base interactions energy: -585.212
where: short stacking energy: -241.463
Base-Backbone interact. energy: -0.813
local terms energy: -251.075726
where:
bonds (distance) C4'-P energy: -40.053
bonds (distance) P-C4' energy: -49.727
flat angles C4'-P-C4' energy: -57.701
flat angles P-C4'-P energy: -36.984
tors. eta vs tors. theta energy: -66.611
Dist. restrs. and SS energy: 1.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 286
Temperature: 0.964286
Total energy: -807.456935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.456935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.473129 (E_RNA)
where:
Base-Base interactions energy: -574.471
where: short stacking energy: -246.352
Base-Backbone interact. energy: -1.427
local terms energy: -233.575287
where:
bonds (distance) C4'-P energy: -39.549
bonds (distance) P-C4' energy: -43.431
flat angles C4'-P-C4' energy: -44.929
flat angles P-C4'-P energy: -33.175
tors. eta vs tors. theta energy: -72.491
Dist. restrs. and SS energy: 2.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 286
Temperature: 1.028571
Total energy: -752.193652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.193652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.668994 (E_RNA)
where:
Base-Base interactions energy: -532.511
where: short stacking energy: -211.882
Base-Backbone interact. energy: -2.187
local terms energy: -220.970680
where:
bonds (distance) C4'-P energy: -44.974
bonds (distance) P-C4' energy: -42.919
flat angles C4'-P-C4' energy: -47.795
flat angles P-C4'-P energy: -28.852
tors. eta vs tors. theta energy: -56.430
Dist. restrs. and SS energy: 3.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 286
Temperature: 1.092857
Total energy: -711.246226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.246226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.730700 (E_RNA)
where:
Base-Base interactions energy: -487.762
where: short stacking energy: -218.783
Base-Backbone interact. energy: 0.094
local terms energy: -224.062773
where:
bonds (distance) C4'-P energy: -36.252
bonds (distance) P-C4' energy: -46.689
flat angles C4'-P-C4' energy: -50.387
flat angles P-C4'-P energy: -32.509
tors. eta vs tors. theta energy: -58.225
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: 7
=====================================
Write number: 286
Temperature: 1.157143
Total energy: -626.128231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.128231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.252456 (E_RNA)
where:
Base-Base interactions energy: -409.595
where: short stacking energy: -175.951
Base-Backbone interact. energy: -0.276
local terms energy: -217.381490
where:
bonds (distance) C4'-P energy: -40.823
bonds (distance) P-C4' energy: -38.049
flat angles C4'-P-C4' energy: -51.135
flat angles P-C4'-P energy: -38.699
tors. eta vs tors. theta energy: -48.675
Dist. restrs. and SS energy: 1.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 286
Temperature: 1.221429
Total energy: -629.368603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.368603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.964181 (E_RNA)
where:
Base-Base interactions energy: -440.906
where: short stacking energy: -184.150
Base-Backbone interact. energy: -0.958
local terms energy: -188.100034
where:
bonds (distance) C4'-P energy: -40.450
bonds (distance) P-C4' energy: -28.839
flat angles C4'-P-C4' energy: -48.571
flat angles P-C4'-P energy: -29.178
tors. eta vs tors. theta energy: -41.062
Dist. restrs. and SS energy: 0.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 286
Temperature: 1.285714
Total energy: -585.918813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.918813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.127858 (E_RNA)
where:
Base-Base interactions energy: -388.907
where: short stacking energy: -168.528
Base-Backbone interact. energy: -0.712
local terms energy: -196.508773
where:
bonds (distance) C4'-P energy: -40.518
bonds (distance) P-C4' energy: -32.375
flat angles C4'-P-C4' energy: -51.414
flat angles P-C4'-P energy: -29.641
tors. eta vs tors. theta energy: -42.561
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: 6
=====================================
Write number: 286
Temperature: 1.350000
Total energy: -607.663030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.663030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.084707 (E_RNA)
where:
Base-Base interactions energy: -427.999
where: short stacking energy: -180.376
Base-Backbone interact. energy: -0.955
local terms energy: -179.130505
where:
bonds (distance) C4'-P energy: -29.555
bonds (distance) P-C4' energy: -38.766
flat angles C4'-P-C4' energy: -37.410
flat angles P-C4'-P energy: -30.230
tors. eta vs tors. theta energy: -43.171
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 287
Temperature: 0.900000
Total energy: -826.174123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.174123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.601844 (E_RNA)
where:
Base-Base interactions energy: -579.066
where: short stacking energy: -235.737
Base-Backbone interact. energy: -0.923
local terms energy: -247.613454
where:
bonds (distance) C4'-P energy: -39.445
bonds (distance) P-C4' energy: -48.270
flat angles C4'-P-C4' energy: -54.588
flat angles P-C4'-P energy: -37.535
tors. eta vs tors. theta energy: -67.775
Dist. restrs. and SS energy: 1.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 287
Temperature: 0.964286
Total energy: -809.504084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.504084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.600032 (E_RNA)
where:
Base-Base interactions energy: -572.475
where: short stacking energy: -256.848
Base-Backbone interact. energy: -0.365
local terms energy: -238.759513
where:
bonds (distance) C4'-P energy: -36.609
bonds (distance) P-C4' energy: -47.733
flat angles C4'-P-C4' energy: -44.759
flat angles P-C4'-P energy: -39.387
tors. eta vs tors. theta energy: -70.271
Dist. restrs. and SS energy: 2.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 287
Temperature: 1.028571
Total energy: -739.816464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -739.816464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.213125 (E_RNA)
where:
Base-Base interactions energy: -515.783
where: short stacking energy: -215.365
Base-Backbone interact. energy: -1.149
local terms energy: -227.280378
where:
bonds (distance) C4'-P energy: -38.493
bonds (distance) P-C4' energy: -45.758
flat angles C4'-P-C4' energy: -49.309
flat angles P-C4'-P energy: -35.321
tors. eta vs tors. theta energy: -58.399
Dist. restrs. and SS energy: 4.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 287
Temperature: 1.092857
Total energy: -704.412818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.412818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.200865 (E_RNA)
where:
Base-Base interactions energy: -462.860
where: short stacking energy: -207.610
Base-Backbone interact. energy: -0.360
local terms energy: -241.980881
where:
bonds (distance) C4'-P energy: -48.192
bonds (distance) P-C4' energy: -46.232
flat angles C4'-P-C4' energy: -48.334
flat angles P-C4'-P energy: -42.142
tors. eta vs tors. theta energy: -57.081
Dist. restrs. and SS energy: 0.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 287
Temperature: 1.157143
Total energy: -631.752041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.752041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.495032 (E_RNA)
where:
Base-Base interactions energy: -432.957
where: short stacking energy: -188.266
Base-Backbone interact. energy: -0.233
local terms energy: -199.305483
where:
bonds (distance) C4'-P energy: -40.059
bonds (distance) P-C4' energy: -43.281
flat angles C4'-P-C4' energy: -45.247
flat angles P-C4'-P energy: -26.759
tors. eta vs tors. theta energy: -43.959
Dist. restrs. and SS energy: 0.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 287
Temperature: 1.221429
Total energy: -591.860347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.860347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.144275 (E_RNA)
where:
Base-Base interactions energy: -408.738
where: short stacking energy: -190.468
Base-Backbone interact. energy: -0.547
local terms energy: -183.859063
where:
bonds (distance) C4'-P energy: -30.962
bonds (distance) P-C4' energy: -43.350
flat angles C4'-P-C4' energy: -42.283
flat angles P-C4'-P energy: -26.578
tors. eta vs tors. theta energy: -40.687
Dist. restrs. and SS energy: 1.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 287
Temperature: 1.285714
Total energy: -561.119080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.119080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.237101 (E_RNA)
where:
Base-Base interactions energy: -379.868
where: short stacking energy: -166.717
Base-Backbone interact. energy: -0.384
local terms energy: -181.985113
where:
bonds (distance) C4'-P energy: -33.944
bonds (distance) P-C4' energy: -44.966
flat angles C4'-P-C4' energy: -36.215
flat angles P-C4'-P energy: -31.500
tors. eta vs tors. theta energy: -35.359
Dist. restrs. and SS energy: 1.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 287
Temperature: 1.350000
Total energy: -551.275934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.275934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.501266 (E_RNA)
where:
Base-Base interactions energy: -385.841
where: short stacking energy: -156.970
Base-Backbone interact. energy: -0.414
local terms energy: -165.246637
where:
bonds (distance) C4'-P energy: -33.598
bonds (distance) P-C4' energy: -35.816
flat angles C4'-P-C4' energy: -30.502
flat angles P-C4'-P energy: -20.285
tors. eta vs tors. theta energy: -45.046
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: 1, replica: 5
=====================================
Write number: 288
Temperature: 0.900000
Total energy: -833.464776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.464776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.497744 (E_RNA)
where:
Base-Base interactions energy: -587.266
where: short stacking energy: -240.045
Base-Backbone interact. energy: 0.411
local terms energy: -248.642723
where:
bonds (distance) C4'-P energy: -54.053
bonds (distance) P-C4' energy: -42.992
flat angles C4'-P-C4' energy: -51.567
flat angles P-C4'-P energy: -35.884
tors. eta vs tors. theta energy: -64.147
Dist. restrs. and SS energy: 2.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 288
Temperature: 0.964286
Total energy: -777.060806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.060806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.292934 (E_RNA)
where:
Base-Base interactions energy: -536.105
where: short stacking energy: -223.983
Base-Backbone interact. energy: -0.551
local terms energy: -242.636190
where:
bonds (distance) C4'-P energy: -50.296
bonds (distance) P-C4' energy: -45.944
flat angles C4'-P-C4' energy: -53.388
flat angles P-C4'-P energy: -29.192
tors. eta vs tors. theta energy: -63.816
Dist. restrs. and SS energy: 2.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 288
Temperature: 1.028571
Total energy: -757.802754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.802754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.575808 (E_RNA)
where:
Base-Base interactions energy: -546.173
where: short stacking energy: -228.927
Base-Backbone interact. energy: -0.635
local terms energy: -214.767830
where:
bonds (distance) C4'-P energy: -34.989
bonds (distance) P-C4' energy: -43.356
flat angles C4'-P-C4' energy: -44.304
flat angles P-C4'-P energy: -33.562
tors. eta vs tors. theta energy: -58.556
Dist. restrs. and SS energy: 3.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 288
Temperature: 1.092857
Total energy: -722.842449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.842449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -723.189417 (E_RNA)
where:
Base-Base interactions energy: -490.197
where: short stacking energy: -223.745
Base-Backbone interact. energy: -1.917
local terms energy: -231.075132
where:
bonds (distance) C4'-P energy: -37.206
bonds (distance) P-C4' energy: -39.320
flat angles C4'-P-C4' energy: -54.846
flat angles P-C4'-P energy: -35.609
tors. eta vs tors. theta energy: -64.094
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: 5, replica: 7
=====================================
Write number: 288
Temperature: 1.157143
Total energy: -628.234578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.234578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.989925 (E_RNA)
where:
Base-Base interactions energy: -422.309
where: short stacking energy: -203.195
Base-Backbone interact. energy: -0.259
local terms energy: -206.421080
where:
bonds (distance) C4'-P energy: -39.284
bonds (distance) P-C4' energy: -39.186
flat angles C4'-P-C4' energy: -47.626
flat angles P-C4'-P energy: -28.507
tors. eta vs tors. theta energy: -51.819
Dist. restrs. and SS energy: 0.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 288
Temperature: 1.221429
Total energy: -542.974041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.974041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.109421 (E_RNA)
where:
Base-Base interactions energy: -371.419
where: short stacking energy: -154.141
Base-Backbone interact. energy: -0.983
local terms energy: -171.706572
where:
bonds (distance) C4'-P energy: -33.538
bonds (distance) P-C4' energy: -45.798
flat angles C4'-P-C4' energy: -39.007
flat angles P-C4'-P energy: -20.501
tors. eta vs tors. theta energy: -32.863
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: 7, replica: 2
=====================================
Write number: 288
Temperature: 1.285714
Total energy: -566.027363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.027363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.241677 (E_RNA)
where:
Base-Base interactions energy: -372.317
where: short stacking energy: -172.504
Base-Backbone interact. energy: -0.442
local terms energy: -195.483274
where:
bonds (distance) C4'-P energy: -39.963
bonds (distance) P-C4' energy: -32.431
flat angles C4'-P-C4' energy: -45.921
flat angles P-C4'-P energy: -29.642
tors. eta vs tors. theta energy: -47.526
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: 8, replica: 6
=====================================
Write number: 288
Temperature: 1.350000
Total energy: -556.912693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.912693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.356153 (E_RNA)
where:
Base-Base interactions energy: -364.906
where: short stacking energy: -158.040
Base-Backbone interact. energy: -1.209
local terms energy: -192.240623
where:
bonds (distance) C4'-P energy: -31.444
bonds (distance) P-C4' energy: -43.718
flat angles C4'-P-C4' energy: -49.114
flat angles P-C4'-P energy: -31.794
tors. eta vs tors. theta energy: -36.170
Dist. restrs. and SS energy: 1.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 289
Temperature: 0.900000
Total energy: -835.379107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.379107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.686042 (E_RNA)
where:
Base-Base interactions energy: -597.328
where: short stacking energy: -251.715
Base-Backbone interact. energy: -0.284
local terms energy: -240.074565
where:
bonds (distance) C4'-P energy: -52.303
bonds (distance) P-C4' energy: -36.246
flat angles C4'-P-C4' energy: -51.335
flat angles P-C4'-P energy: -31.991
tors. eta vs tors. theta energy: -68.199
Dist. restrs. and SS energy: 2.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 289
Temperature: 0.964286
Total energy: -797.464460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.464460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.117865 (E_RNA)
where:
Base-Base interactions energy: -565.735
where: short stacking energy: -248.973
Base-Backbone interact. energy: -1.314
local terms energy: -232.068992
where:
bonds (distance) C4'-P energy: -39.071
bonds (distance) P-C4' energy: -43.927
flat angles C4'-P-C4' energy: -48.328
flat angles P-C4'-P energy: -37.249
tors. eta vs tors. theta energy: -63.494
Dist. restrs. and SS energy: 1.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 289
Temperature: 1.028571
Total energy: -753.322903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.322903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.807752 (E_RNA)
where:
Base-Base interactions energy: -524.519
where: short stacking energy: -222.115
Base-Backbone interact. energy: -2.660
local terms energy: -230.629208
where:
bonds (distance) C4'-P energy: -41.950
bonds (distance) P-C4' energy: -47.099
flat angles C4'-P-C4' energy: -53.456
flat angles P-C4'-P energy: -36.797
tors. eta vs tors. theta energy: -51.328
Dist. restrs. and SS energy: 4.485 (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: 8
=====================================
Write number: 289
Temperature: 1.092857
Total energy: -716.054375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -716.054375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.224182 (E_RNA)
where:
Base-Base interactions energy: -483.533
where: short stacking energy: -209.802
Base-Backbone interact. energy: -1.227
local terms energy: -231.464624
where:
bonds (distance) C4'-P energy: -43.626
bonds (distance) P-C4' energy: -44.500
flat angles C4'-P-C4' energy: -50.992
flat angles P-C4'-P energy: -28.901
tors. eta vs tors. theta energy: -63.446
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: 5, replica: 7
=====================================
Write number: 289
Temperature: 1.157143
Total energy: -633.871229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.871229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.319179 (E_RNA)
where:
Base-Base interactions energy: -443.464
where: short stacking energy: -205.061
Base-Backbone interact. energy: -0.259
local terms energy: -190.596410
where:
bonds (distance) C4'-P energy: -38.401
bonds (distance) P-C4' energy: -36.910
flat angles C4'-P-C4' energy: -39.595
flat angles P-C4'-P energy: -26.811
tors. eta vs tors. theta energy: -48.881
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 289
Temperature: 1.221429
Total energy: -594.117759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.117759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.683590 (E_RNA)
where:
Base-Base interactions energy: -424.150
where: short stacking energy: -183.475
Base-Backbone interact. energy: -0.574
local terms energy: -170.960098
where:
bonds (distance) C4'-P energy: -36.928
bonds (distance) P-C4' energy: -24.336
flat angles C4'-P-C4' energy: -42.567
flat angles P-C4'-P energy: -24.772
tors. eta vs tors. theta energy: -42.358
Dist. restrs. and SS energy: 1.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 289
Temperature: 1.285714
Total energy: -535.494178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.494178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.360418 (E_RNA)
where:
Base-Base interactions energy: -377.563
where: short stacking energy: -158.731
Base-Backbone interact. energy: -0.715
local terms energy: -158.082962
where:
bonds (distance) C4'-P energy: -26.550
bonds (distance) P-C4' energy: -37.820
flat angles C4'-P-C4' energy: -34.193
flat angles P-C4'-P energy: -22.707
tors. eta vs tors. theta energy: -36.813
Dist. restrs. and SS energy: 0.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 289
Temperature: 1.350000
Total energy: -521.935657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.935657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.757241 (E_RNA)
where:
Base-Base interactions energy: -367.122
where: short stacking energy: -160.509
Base-Backbone interact. energy: -1.075
local terms energy: -155.560524
where:
bonds (distance) C4'-P energy: -32.214
bonds (distance) P-C4' energy: -38.956
flat angles C4'-P-C4' energy: -37.807
flat angles P-C4'-P energy: -14.946
tors. eta vs tors. theta energy: -31.638
Dist. restrs. and SS energy: 1.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 290
Temperature: 0.900000
Total energy: -835.234585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.234585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.954564 (E_RNA)
where:
Base-Base interactions energy: -573.310
where: short stacking energy: -231.816
Base-Backbone interact. energy: -1.391
local terms energy: -262.253293
where:
bonds (distance) C4'-P energy: -50.912
bonds (distance) P-C4' energy: -48.535
flat angles C4'-P-C4' energy: -53.633
flat angles P-C4'-P energy: -45.502
tors. eta vs tors. theta energy: -63.671
Dist. restrs. and SS energy: 1.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 290
Temperature: 0.964286
Total energy: -793.331513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.331513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.888093 (E_RNA)
where:
Base-Base interactions energy: -550.188
where: short stacking energy: -242.223
Base-Backbone interact. energy: -0.472
local terms energy: -245.227714
where:
bonds (distance) C4'-P energy: -47.488
bonds (distance) P-C4' energy: -46.079
flat angles C4'-P-C4' energy: -53.795
flat angles P-C4'-P energy: -33.465
tors. eta vs tors. theta energy: -64.400
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: 3, replica: 3
=====================================
Write number: 290
Temperature: 1.028571
Total energy: -750.120903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.120903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -754.867888 (E_RNA)
where:
Base-Base interactions energy: -527.453
where: short stacking energy: -227.066
Base-Backbone interact. energy: -1.395
local terms energy: -226.020418
where:
bonds (distance) C4'-P energy: -31.730
bonds (distance) P-C4' energy: -49.156
flat angles C4'-P-C4' energy: -53.467
flat angles P-C4'-P energy: -38.765
tors. eta vs tors. theta energy: -52.902
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: 4, replica: 8
=====================================
Write number: 290
Temperature: 1.092857
Total energy: -711.621420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.621420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.540028 (E_RNA)
where:
Base-Base interactions energy: -501.278
where: short stacking energy: -218.670
Base-Backbone interact. energy: -0.761
local terms energy: -210.501057
where:
bonds (distance) C4'-P energy: -39.854
bonds (distance) P-C4' energy: -37.274
flat angles C4'-P-C4' energy: -41.172
flat angles P-C4'-P energy: -29.573
tors. eta vs tors. theta energy: -62.629
Dist. restrs. and SS energy: 0.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 290
Temperature: 1.157143
Total energy: -616.962488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.962488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.593100 (E_RNA)
where:
Base-Base interactions energy: -445.594
where: short stacking energy: -201.549
Base-Backbone interact. energy: -0.263
local terms energy: -171.736898
where:
bonds (distance) C4'-P energy: -30.186
bonds (distance) P-C4' energy: -39.419
flat angles C4'-P-C4' energy: -47.774
flat angles P-C4'-P energy: -17.138
tors. eta vs tors. theta energy: -37.220
Dist. restrs. and SS energy: 0.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 290
Temperature: 1.221429
Total energy: -591.739893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.739893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.808263 (E_RNA)
where:
Base-Base interactions energy: -407.796
where: short stacking energy: -162.946
Base-Backbone interact. energy: 0.009
local terms energy: -185.020924
where:
bonds (distance) C4'-P energy: -43.859
bonds (distance) P-C4' energy: -33.761
flat angles C4'-P-C4' energy: -36.825
flat angles P-C4'-P energy: -33.811
tors. eta vs tors. theta energy: -36.766
Dist. restrs. and SS energy: 1.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 290
Temperature: 1.285714
Total energy: -515.653706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.653706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.419661 (E_RNA)
where:
Base-Base interactions energy: -343.668
where: short stacking energy: -155.993
Base-Backbone interact. energy: -0.527
local terms energy: -173.225124
where:
bonds (distance) C4'-P energy: -37.474
bonds (distance) P-C4' energy: -39.165
flat angles C4'-P-C4' energy: -35.066
flat angles P-C4'-P energy: -26.858
tors. eta vs tors. theta energy: -34.661
Dist. restrs. and SS energy: 1.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 290
Temperature: 1.350000
Total energy: -525.834559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.834559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.026852 (E_RNA)
where:
Base-Base interactions energy: -346.277
where: short stacking energy: -142.455
Base-Backbone interact. energy: -0.989
local terms energy: -179.760850
where:
bonds (distance) C4'-P energy: -42.509
bonds (distance) P-C4' energy: -31.470
flat angles C4'-P-C4' energy: -42.846
flat angles P-C4'-P energy: -23.422
tors. eta vs tors. theta energy: -39.514
Dist. restrs. and SS energy: 1.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 291
Temperature: 0.900000
Total energy: -841.878268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.878268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.113734 (E_RNA)
where:
Base-Base interactions energy: -578.794
where: short stacking energy: -235.115
Base-Backbone interact. energy: -2.463
local terms energy: -262.856492
where:
bonds (distance) C4'-P energy: -47.845
bonds (distance) P-C4' energy: -44.872
flat angles C4'-P-C4' energy: -58.979
flat angles P-C4'-P energy: -40.909
tors. eta vs tors. theta energy: -70.250
Dist. restrs. and SS energy: 2.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 291
Temperature: 0.964286
Total energy: -809.590284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.590284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.319510 (E_RNA)
where:
Base-Base interactions energy: -559.301
where: short stacking energy: -231.958
Base-Backbone interact. energy: -0.055
local terms energy: -252.963788
where:
bonds (distance) C4'-P energy: -44.168
bonds (distance) P-C4' energy: -48.946
flat angles C4'-P-C4' energy: -55.255
flat angles P-C4'-P energy: -40.013
tors. eta vs tors. theta energy: -64.582
Dist. restrs. and SS energy: 2.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 291
Temperature: 1.028571
Total energy: -759.759443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.759443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.041629 (E_RNA)
where:
Base-Base interactions energy: -535.288
where: short stacking energy: -235.562
Base-Backbone interact. energy: -0.642
local terms energy: -228.111810
where:
bonds (distance) C4'-P energy: -45.802
bonds (distance) P-C4' energy: -41.191
flat angles C4'-P-C4' energy: -50.005
flat angles P-C4'-P energy: -35.990
tors. eta vs tors. theta energy: -55.125
Dist. restrs. and SS energy: 4.282 (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: 291
Temperature: 1.092857
Total energy: -686.108085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.108085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.298649 (E_RNA)
where:
Base-Base interactions energy: -489.409
where: short stacking energy: -211.056
Base-Backbone interact. energy: -0.244
local terms energy: -197.645820
where:
bonds (distance) C4'-P energy: -39.575
bonds (distance) P-C4' energy: -37.640
flat angles C4'-P-C4' energy: -42.028
flat angles P-C4'-P energy: -21.045
tors. eta vs tors. theta energy: -57.357
Dist. restrs. and SS energy: 1.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 291
Temperature: 1.157143
Total energy: -612.295392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.295392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.408602 (E_RNA)
where:
Base-Base interactions energy: -412.575
where: short stacking energy: -193.039
Base-Backbone interact. energy: -1.007
local terms energy: -199.826978
where:
bonds (distance) C4'-P energy: -30.937
bonds (distance) P-C4' energy: -45.223
flat angles C4'-P-C4' energy: -51.242
flat angles P-C4'-P energy: -30.964
tors. eta vs tors. theta energy: -41.462
Dist. restrs. and SS energy: 1.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 291
Temperature: 1.221429
Total energy: -611.328089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.328089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.945912 (E_RNA)
where:
Base-Base interactions energy: -410.639
where: short stacking energy: -188.569
Base-Backbone interact. energy: -0.136
local terms energy: -202.171008
where:
bonds (distance) C4'-P energy: -39.751
bonds (distance) P-C4' energy: -47.564
flat angles C4'-P-C4' energy: -38.994
flat angles P-C4'-P energy: -29.387
tors. eta vs tors. theta energy: -46.475
Dist. restrs. and SS energy: 1.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 291
Temperature: 1.285714
Total energy: -537.057194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.057194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.835527 (E_RNA)
where:
Base-Base interactions energy: -372.476
where: short stacking energy: -157.842
Base-Backbone interact. energy: -2.068
local terms energy: -165.291541
where:
bonds (distance) C4'-P energy: -39.741
bonds (distance) P-C4' energy: -37.381
flat angles C4'-P-C4' energy: -32.936
flat angles P-C4'-P energy: -18.707
tors. eta vs tors. theta energy: -36.526
Dist. restrs. and SS energy: 2.778 (S_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: 1.350000
Total energy: -545.911627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.911627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.837900 (E_RNA)
where:
Base-Base interactions energy: -386.757
where: short stacking energy: -165.762
Base-Backbone interact. energy: -1.872
local terms energy: -159.208419
where:
bonds (distance) C4'-P energy: -27.025
bonds (distance) P-C4' energy: -35.731
flat angles C4'-P-C4' energy: -36.078
flat angles P-C4'-P energy: -20.769
tors. eta vs tors. theta energy: -39.606
Dist. restrs. and SS energy: 1.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 292
Temperature: 0.900000
Total energy: -844.114582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.114582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.691270 (E_RNA)
where:
Base-Base interactions energy: -594.764
where: short stacking energy: -243.001
Base-Backbone interact. energy: -0.270
local terms energy: -250.657404
where:
bonds (distance) C4'-P energy: -46.547
bonds (distance) P-C4' energy: -43.548
flat angles C4'-P-C4' energy: -54.023
flat angles P-C4'-P energy: -37.166
tors. eta vs tors. theta energy: -69.373
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: 2, replica: 4
=====================================
Write number: 292
Temperature: 0.964286
Total energy: -807.847392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.847392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.120249 (E_RNA)
where:
Base-Base interactions energy: -564.084
where: short stacking energy: -239.690
Base-Backbone interact. energy: -0.797
local terms energy: -245.238424
where:
bonds (distance) C4'-P energy: -40.129
bonds (distance) P-C4' energy: -48.142
flat angles C4'-P-C4' energy: -53.429
flat angles P-C4'-P energy: -34.781
tors. eta vs tors. theta energy: -68.756
Dist. restrs. and SS energy: 2.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 292
Temperature: 1.028571
Total energy: -760.095774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -760.095774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.526952 (E_RNA)
where:
Base-Base interactions energy: -528.673
where: short stacking energy: -225.322
Base-Backbone interact. energy: -1.202
local terms energy: -235.651763
where:
bonds (distance) C4'-P energy: -49.742
bonds (distance) P-C4' energy: -49.958
flat angles C4'-P-C4' energy: -48.669
flat angles P-C4'-P energy: -31.546
tors. eta vs tors. theta energy: -55.736
Dist. restrs. and SS energy: 5.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 292
Temperature: 1.092857
Total energy: -689.846367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.846367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.662107 (E_RNA)
where:
Base-Base interactions energy: -483.241
where: short stacking energy: -215.185
Base-Backbone interact. energy: -1.788
local terms energy: -205.632803
where:
bonds (distance) C4'-P energy: -35.610
bonds (distance) P-C4' energy: -36.881
flat angles C4'-P-C4' energy: -44.515
flat angles P-C4'-P energy: -32.776
tors. eta vs tors. theta energy: -55.851
Dist. restrs. and SS energy: 0.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 292
Temperature: 1.157143
Total energy: -632.194257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.194257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.239327 (E_RNA)
where:
Base-Base interactions energy: -421.235
where: short stacking energy: -190.255
Base-Backbone interact. energy: -0.703
local terms energy: -211.301285
where:
bonds (distance) C4'-P energy: -39.237
bonds (distance) P-C4' energy: -41.163
flat angles C4'-P-C4' energy: -50.900
flat angles P-C4'-P energy: -29.733
tors. eta vs tors. theta energy: -50.268
Dist. restrs. and SS energy: 1.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 292
Temperature: 1.221429
Total energy: -620.875982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.875982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.356667 (E_RNA)
where:
Base-Base interactions energy: -419.704
where: short stacking energy: -205.381
Base-Backbone interact. energy: -0.937
local terms energy: -200.715669
where:
bonds (distance) C4'-P energy: -25.844
bonds (distance) P-C4' energy: -46.026
flat angles C4'-P-C4' energy: -49.647
flat angles P-C4'-P energy: -30.643
tors. eta vs tors. theta energy: -48.556
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: 7, replica: 1
=====================================
Write number: 292
Temperature: 1.285714
Total energy: -558.103726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.103726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.764794 (E_RNA)
where:
Base-Base interactions energy: -382.700
where: short stacking energy: -149.458
Base-Backbone interact. energy: -0.691
local terms energy: -176.758341
where:
bonds (distance) C4'-P energy: -42.697
bonds (distance) P-C4' energy: -43.029
flat angles C4'-P-C4' energy: -37.744
flat angles P-C4'-P energy: -16.704
tors. eta vs tors. theta energy: -36.584
Dist. restrs. and SS energy: 1.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 292
Temperature: 1.350000
Total energy: -521.975734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.975734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.208774 (E_RNA)
where:
Base-Base interactions energy: -348.352
where: short stacking energy: -159.940
Base-Backbone interact. energy: 0.399
local terms energy: -176.255870
where:
bonds (distance) C4'-P energy: -38.762
bonds (distance) P-C4' energy: -33.892
flat angles C4'-P-C4' energy: -48.844
flat angles P-C4'-P energy: -18.990
tors. eta vs tors. theta energy: -35.768
Dist. restrs. and SS energy: 2.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 293
Temperature: 0.900000
Total energy: -840.569353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.569353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.911309 (E_RNA)
where:
Base-Base interactions energy: -595.336
where: short stacking energy: -251.661
Base-Backbone interact. energy: -0.639
local terms energy: -245.935977
where:
bonds (distance) C4'-P energy: -42.381
bonds (distance) P-C4' energy: -45.907
flat angles C4'-P-C4' energy: -53.565
flat angles P-C4'-P energy: -38.119
tors. eta vs tors. theta energy: -65.964
Dist. restrs. and SS energy: 1.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 293
Temperature: 0.964286
Total energy: -768.251605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.251605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.482048 (E_RNA)
where:
Base-Base interactions energy: -546.795
where: short stacking energy: -231.494
Base-Backbone interact. energy: 2.447
local terms energy: -228.133367
where:
bonds (distance) C4'-P energy: -39.937
bonds (distance) P-C4' energy: -44.353
flat angles C4'-P-C4' energy: -50.269
flat angles P-C4'-P energy: -33.410
tors. eta vs tors. theta energy: -60.164
Dist. restrs. and SS energy: 4.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 293
Temperature: 1.028571
Total energy: -790.408673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.408673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.906930 (E_RNA)
where:
Base-Base interactions energy: -566.163
where: short stacking energy: -245.473
Base-Backbone interact. energy: 0.255
local terms energy: -226.998671
where:
bonds (distance) C4'-P energy: -34.447
bonds (distance) P-C4' energy: -43.696
flat angles C4'-P-C4' energy: -49.742
flat angles P-C4'-P energy: -31.665
tors. eta vs tors. theta energy: -67.449
Dist. restrs. and SS energy: 2.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 293
Temperature: 1.092857
Total energy: -711.109312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.109312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.832508 (E_RNA)
where:
Base-Base interactions energy: -484.063
where: short stacking energy: -206.812
Base-Backbone interact. energy: -0.285
local terms energy: -227.485148
where:
bonds (distance) C4'-P energy: -42.963
bonds (distance) P-C4' energy: -40.029
flat angles C4'-P-C4' energy: -52.386
flat angles P-C4'-P energy: -35.129
tors. eta vs tors. theta energy: -56.977
Dist. restrs. and SS energy: 0.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 293
Temperature: 1.157143
Total energy: -599.054294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.054294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.609189 (E_RNA)
where:
Base-Base interactions energy: -415.064
where: short stacking energy: -183.710
Base-Backbone interact. energy: -1.349
local terms energy: -183.195501
where:
bonds (distance) C4'-P energy: -32.967
bonds (distance) P-C4' energy: -37.164
flat angles C4'-P-C4' energy: -46.889
flat angles P-C4'-P energy: -25.339
tors. eta vs tors. theta energy: -40.837
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: 293
Temperature: 1.221429
Total energy: -599.496053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.496053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.719414 (E_RNA)
where:
Base-Base interactions energy: -414.970
where: short stacking energy: -180.828
Base-Backbone interact. energy: -1.461
local terms energy: -184.288654
where:
bonds (distance) C4'-P energy: -34.091
bonds (distance) P-C4' energy: -37.241
flat angles C4'-P-C4' energy: -41.309
flat angles P-C4'-P energy: -28.078
tors. eta vs tors. theta energy: -43.569
Dist. restrs. and SS energy: 1.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 293
Temperature: 1.285714
Total energy: -572.014394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.014394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.568729 (E_RNA)
where:
Base-Base interactions energy: -398.386
where: short stacking energy: -173.923
Base-Backbone interact. energy: 4.194
local terms energy: -178.375934
where:
bonds (distance) C4'-P energy: -37.291
bonds (distance) P-C4' energy: -35.208
flat angles C4'-P-C4' energy: -37.550
flat angles P-C4'-P energy: -22.035
tors. eta vs tors. theta energy: -46.292
Dist. restrs. and SS energy: 0.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 293
Temperature: 1.350000
Total energy: -471.712372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.712372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.461719 (E_RNA)
where:
Base-Base interactions energy: -305.561
where: short stacking energy: -124.081
Base-Backbone interact. energy: -0.491
local terms energy: -167.408908
where:
bonds (distance) C4'-P energy: -42.027
bonds (distance) P-C4' energy: -39.804
flat angles C4'-P-C4' energy: -37.253
flat angles P-C4'-P energy: -22.091
tors. eta vs tors. theta energy: -26.234
Dist. restrs. and SS energy: 1.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 294
Temperature: 0.900000
Total energy: -849.273075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.273075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.263354 (E_RNA)
where:
Base-Base interactions energy: -608.866
where: short stacking energy: -255.394
Base-Backbone interact. energy: -0.137
local terms energy: -242.259912
where:
bonds (distance) C4'-P energy: -45.479
bonds (distance) P-C4' energy: -30.697
flat angles C4'-P-C4' energy: -54.290
flat angles P-C4'-P energy: -37.162
tors. eta vs tors. theta energy: -74.632
Dist. restrs. and SS energy: 1.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 294
Temperature: 0.964286
Total energy: -775.649899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.649899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.940452 (E_RNA)
where:
Base-Base interactions energy: -536.733
where: short stacking energy: -237.240
Base-Backbone interact. energy: -1.392
local terms energy: -242.815006
where:
bonds (distance) C4'-P energy: -48.437
bonds (distance) P-C4' energy: -48.031
flat angles C4'-P-C4' energy: -51.909
flat angles P-C4'-P energy: -32.534
tors. eta vs tors. theta energy: -61.904
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: 3, replica: 4
=====================================
Write number: 294
Temperature: 1.028571
Total energy: -790.023147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.023147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.320127 (E_RNA)
where:
Base-Base interactions energy: -564.162
where: short stacking energy: -239.126
Base-Backbone interact. energy: -1.829
local terms energy: -226.328769
where:
bonds (distance) C4'-P energy: -42.390
bonds (distance) P-C4' energy: -34.760
flat angles C4'-P-C4' energy: -46.562
flat angles P-C4'-P energy: -39.658
tors. eta vs tors. theta energy: -62.959
Dist. restrs. and SS energy: 2.297 (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: 294
Temperature: 1.092857
Total energy: -728.694867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.694867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.349177 (E_RNA)
where:
Base-Base interactions energy: -504.196
where: short stacking energy: -222.268
Base-Backbone interact. energy: -1.550
local terms energy: -223.603347
where:
bonds (distance) C4'-P energy: -35.133
bonds (distance) P-C4' energy: -35.715
flat angles C4'-P-C4' energy: -53.948
flat angles P-C4'-P energy: -34.356
tors. eta vs tors. theta energy: -64.452
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 294
Temperature: 1.157143
Total energy: -611.889515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.889515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.568825 (E_RNA)
where:
Base-Base interactions energy: -422.936
where: short stacking energy: -181.128
Base-Backbone interact. energy: -0.587
local terms energy: -189.173966
where:
bonds (distance) C4'-P energy: -37.403
bonds (distance) P-C4' energy: -47.098
flat angles C4'-P-C4' energy: -42.565
flat angles P-C4'-P energy: -26.762
tors. eta vs tors. theta energy: -35.346
Dist. restrs. and SS energy: 0.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 294
Temperature: 1.221429
Total energy: -609.370146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.370146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.312828 (E_RNA)
where:
Base-Base interactions energy: -423.217
where: short stacking energy: -170.290
Base-Backbone interact. energy: -1.859
local terms energy: -185.237327
where:
bonds (distance) C4'-P energy: -41.239
bonds (distance) P-C4' energy: -33.714
flat angles C4'-P-C4' energy: -43.201
flat angles P-C4'-P energy: -28.410
tors. eta vs tors. theta energy: -38.673
Dist. restrs. and SS energy: 0.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 294
Temperature: 1.285714
Total energy: -595.618156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.618156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.131867 (E_RNA)
where:
Base-Base interactions energy: -412.445
where: short stacking energy: -185.639
Base-Backbone interact. energy: -0.522
local terms energy: -183.165502
where:
bonds (distance) C4'-P energy: -36.733
bonds (distance) P-C4' energy: -35.249
flat angles C4'-P-C4' energy: -43.259
flat angles P-C4'-P energy: -24.422
tors. eta vs tors. theta energy: -43.503
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: 6
=====================================
Write number: 294
Temperature: 1.350000
Total energy: -521.255029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.255029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.958120 (E_RNA)
where:
Base-Base interactions energy: -333.618
where: short stacking energy: -138.122
Base-Backbone interact. energy: -0.578
local terms energy: -187.762184
where:
bonds (distance) C4'-P energy: -38.132
bonds (distance) P-C4' energy: -50.929
flat angles C4'-P-C4' energy: -33.888
flat angles P-C4'-P energy: -27.101
tors. eta vs tors. theta energy: -37.712
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: 1, replica: 5
=====================================
Write number: 295
Temperature: 0.900000
Total energy: -840.696538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.696538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.348534 (E_RNA)
where:
Base-Base interactions energy: -601.795
where: short stacking energy: -249.214
Base-Backbone interact. energy: 1.148
local terms energy: -241.701765
where:
bonds (distance) C4'-P energy: -44.317
bonds (distance) P-C4' energy: -46.063
flat angles C4'-P-C4' energy: -56.563
flat angles P-C4'-P energy: -26.479
tors. eta vs tors. theta energy: -68.279
Dist. restrs. and SS energy: 1.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 295
Temperature: 0.964286
Total energy: -770.261823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.261823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.248582 (E_RNA)
where:
Base-Base interactions energy: -542.721
where: short stacking energy: -226.861
Base-Backbone interact. energy: -0.865
local terms energy: -231.662734
where:
bonds (distance) C4'-P energy: -44.358
bonds (distance) P-C4' energy: -49.792
flat angles C4'-P-C4' energy: -47.189
flat angles P-C4'-P energy: -29.834
tors. eta vs tors. theta energy: -60.490
Dist. restrs. and SS energy: 4.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 295
Temperature: 1.028571
Total energy: -757.926966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.926966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.307552 (E_RNA)
where:
Base-Base interactions energy: -567.501
where: short stacking energy: -223.861
Base-Backbone interact. energy: -0.750
local terms energy: -192.056598
where:
bonds (distance) C4'-P energy: -30.532
bonds (distance) P-C4' energy: -40.056
flat angles C4'-P-C4' energy: -43.081
flat angles P-C4'-P energy: -21.717
tors. eta vs tors. theta energy: -56.671
Dist. restrs. and SS energy: 2.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 295
Temperature: 1.092857
Total energy: -716.318404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -716.318404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.902594 (E_RNA)
where:
Base-Base interactions energy: -486.494
where: short stacking energy: -226.262
Base-Backbone interact. energy: -0.140
local terms energy: -230.268557
where:
bonds (distance) C4'-P energy: -47.036
bonds (distance) P-C4' energy: -44.070
flat angles C4'-P-C4' energy: -49.766
flat angles P-C4'-P energy: -29.650
tors. eta vs tors. theta energy: -59.746
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: 1
=====================================
Write number: 295
Temperature: 1.157143
Total energy: -628.241996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.241996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.451337 (E_RNA)
where:
Base-Base interactions energy: -443.101
where: short stacking energy: -195.785
Base-Backbone interact. energy: 1.146
local terms energy: -187.926211
where:
bonds (distance) C4'-P energy: -40.308
bonds (distance) P-C4' energy: -35.636
flat angles C4'-P-C4' energy: -43.748
flat angles P-C4'-P energy: -20.900
tors. eta vs tors. theta energy: -47.334
Dist. restrs. and SS energy: 1.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 295
Temperature: 1.221429
Total energy: -616.495545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.495545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.465379 (E_RNA)
where:
Base-Base interactions energy: -436.086
where: short stacking energy: -197.641
Base-Backbone interact. energy: -0.350
local terms energy: -181.029406
where:
bonds (distance) C4'-P energy: -29.888
bonds (distance) P-C4' energy: -34.124
flat angles C4'-P-C4' energy: -39.768
flat angles P-C4'-P energy: -21.026
tors. eta vs tors. theta energy: -56.222
Dist. restrs. and SS energy: 0.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 295
Temperature: 1.285714
Total energy: -587.200044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.200044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.888503 (E_RNA)
where:
Base-Base interactions energy: -396.001
where: short stacking energy: -185.071
Base-Backbone interact. energy: -1.278
local terms energy: -190.609444
where:
bonds (distance) C4'-P energy: -39.091
bonds (distance) P-C4' energy: -46.164
flat angles C4'-P-C4' energy: -43.453
flat angles P-C4'-P energy: -19.947
tors. eta vs tors. theta energy: -41.955
Dist. restrs. and SS energy: 0.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 295
Temperature: 1.350000
Total energy: -526.745358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.745358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.435893 (E_RNA)
where:
Base-Base interactions energy: -365.388
where: short stacking energy: -161.842
Base-Backbone interact. energy: -1.131
local terms energy: -161.916496
where:
bonds (distance) C4'-P energy: -30.539
bonds (distance) P-C4' energy: -43.640
flat angles C4'-P-C4' energy: -38.892
flat angles P-C4'-P energy: -11.559
tors. eta vs tors. theta energy: -37.286
Dist. restrs. and SS energy: 1.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 296
Temperature: 0.900000
Total energy: -848.880994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.880994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.520542 (E_RNA)
where:
Base-Base interactions energy: -602.315
where: short stacking energy: -250.079
Base-Backbone interact. energy: -0.606
local terms energy: -247.599341
where:
bonds (distance) C4'-P energy: -42.693
bonds (distance) P-C4' energy: -48.685
flat angles C4'-P-C4' energy: -53.081
flat angles P-C4'-P energy: -39.531
tors. eta vs tors. theta energy: -63.609
Dist. restrs. and SS energy: 1.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 296
Temperature: 0.964286
Total energy: -763.152058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.152058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.105282 (E_RNA)
where:
Base-Base interactions energy: -540.341
where: short stacking energy: -222.678
Base-Backbone interact. energy: 0.512
local terms energy: -227.276194
where:
bonds (distance) C4'-P energy: -46.757
bonds (distance) P-C4' energy: -41.559
flat angles C4'-P-C4' energy: -50.344
flat angles P-C4'-P energy: -34.478
tors. eta vs tors. theta energy: -54.137
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: 3, replica: 4
=====================================
Write number: 296
Temperature: 1.028571
Total energy: -764.829020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.829020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.491701 (E_RNA)
where:
Base-Base interactions energy: -539.062
where: short stacking energy: -223.500
Base-Backbone interact. energy: -0.854
local terms energy: -227.576098
where:
bonds (distance) C4'-P energy: -41.301
bonds (distance) P-C4' energy: -54.769
flat angles C4'-P-C4' energy: -46.453
flat angles P-C4'-P energy: -30.003
tors. eta vs tors. theta energy: -55.051
Dist. restrs. and SS energy: 2.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 296
Temperature: 1.092857
Total energy: -711.904469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.904469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.113709 (E_RNA)
where:
Base-Base interactions energy: -489.120
where: short stacking energy: -222.456
Base-Backbone interact. energy: -0.588
local terms energy: -222.405715
where:
bonds (distance) C4'-P energy: -40.611
bonds (distance) P-C4' energy: -42.434
flat angles C4'-P-C4' energy: -48.495
flat angles P-C4'-P energy: -32.379
tors. eta vs tors. theta energy: -58.487
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: 2
=====================================
Write number: 296
Temperature: 1.157143
Total energy: -647.931889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.931889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.850642 (E_RNA)
where:
Base-Base interactions energy: -443.356
where: short stacking energy: -201.093
Base-Backbone interact. energy: -0.489
local terms energy: -205.005614
where:
bonds (distance) C4'-P energy: -31.900
bonds (distance) P-C4' energy: -41.812
flat angles C4'-P-C4' energy: -46.629
flat angles P-C4'-P energy: -27.059
tors. eta vs tors. theta energy: -57.607
Dist. restrs. and SS energy: 0.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 296
Temperature: 1.221429
Total energy: -609.167149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.167149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.538920 (E_RNA)
where:
Base-Base interactions energy: -407.841
where: short stacking energy: -188.659
Base-Backbone interact. energy: -0.149
local terms energy: -201.549022
where:
bonds (distance) C4'-P energy: -41.385
bonds (distance) P-C4' energy: -39.981
flat angles C4'-P-C4' energy: -47.720
flat angles P-C4'-P energy: -24.552
tors. eta vs tors. theta energy: -47.910
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: 6
=====================================
Write number: 296
Temperature: 1.285714
Total energy: -578.853920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.853920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.662482 (E_RNA)
where:
Base-Base interactions energy: -413.247
where: short stacking energy: -180.324
Base-Backbone interact. energy: -2.066
local terms energy: -164.350036
where:
bonds (distance) C4'-P energy: -29.105
bonds (distance) P-C4' energy: -42.776
flat angles C4'-P-C4' energy: -36.281
flat angles P-C4'-P energy: -17.818
tors. eta vs tors. theta energy: -38.370
Dist. restrs. and SS energy: 0.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 296
Temperature: 1.350000
Total energy: -550.611342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.611342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.100103 (E_RNA)
where:
Base-Base interactions energy: -390.645
where: short stacking energy: -161.052
Base-Backbone interact. energy: -0.430
local terms energy: -161.025437
where:
bonds (distance) C4'-P energy: -30.796
bonds (distance) P-C4' energy: -34.584
flat angles C4'-P-C4' energy: -38.847
flat angles P-C4'-P energy: -21.268
tors. eta vs tors. theta energy: -35.530
Dist. restrs. and SS energy: 1.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 297
Temperature: 0.900000
Total energy: -828.352321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.352321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.421496 (E_RNA)
where:
Base-Base interactions energy: -593.363
where: short stacking energy: -232.394
Base-Backbone interact. energy: -1.021
local terms energy: -235.037475
where:
bonds (distance) C4'-P energy: -40.615
bonds (distance) P-C4' energy: -43.999
flat angles C4'-P-C4' energy: -49.804
flat angles P-C4'-P energy: -33.509
tors. eta vs tors. theta energy: -67.111
Dist. restrs. and SS energy: 1.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 297
Temperature: 0.964286
Total energy: -787.876169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.876169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.813271 (E_RNA)
where:
Base-Base interactions energy: -557.555
where: short stacking energy: -238.086
Base-Backbone interact. energy: -0.502
local terms energy: -231.756420
where:
bonds (distance) C4'-P energy: -45.888
bonds (distance) P-C4' energy: -42.842
flat angles C4'-P-C4' energy: -54.849
flat angles P-C4'-P energy: -29.531
tors. eta vs tors. theta energy: -58.647
Dist. restrs. and SS energy: 1.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 297
Temperature: 1.028571
Total energy: -748.389221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.389221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.185163 (E_RNA)
where:
Base-Base interactions energy: -537.156
where: short stacking energy: -222.030
Base-Backbone interact. energy: -0.972
local terms energy: -215.056761
where:
bonds (distance) C4'-P energy: -45.401
bonds (distance) P-C4' energy: -39.488
flat angles C4'-P-C4' energy: -45.423
flat angles P-C4'-P energy: -33.344
tors. eta vs tors. theta energy: -51.400
Dist. restrs. and SS energy: 4.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 297
Temperature: 1.092857
Total energy: -713.532580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.532580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.316640 (E_RNA)
where:
Base-Base interactions energy: -507.732
where: short stacking energy: -222.125
Base-Backbone interact. energy: 0.573
local terms energy: -207.158002
where:
bonds (distance) C4'-P energy: -33.811
bonds (distance) P-C4' energy: -38.148
flat angles C4'-P-C4' energy: -44.638
flat angles P-C4'-P energy: -31.317
tors. eta vs tors. theta energy: -59.244
Dist. restrs. and SS energy: 0.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 297
Temperature: 1.157143
Total energy: -642.551079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.551079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.201954 (E_RNA)
where:
Base-Base interactions energy: -431.049
where: short stacking energy: -198.444
Base-Backbone interact. energy: 1.151
local terms energy: -214.303899
where:
bonds (distance) C4'-P energy: -45.814
bonds (distance) P-C4' energy: -42.740
flat angles C4'-P-C4' energy: -42.833
flat angles P-C4'-P energy: -26.187
tors. eta vs tors. theta energy: -56.729
Dist. restrs. and SS energy: 1.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 297
Temperature: 1.221429
Total energy: -621.118651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.118651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.362792 (E_RNA)
where:
Base-Base interactions energy: -445.785
where: short stacking energy: -169.175
Base-Backbone interact. energy: -0.273
local terms energy: -175.304733
where:
bonds (distance) C4'-P energy: -37.768
bonds (distance) P-C4' energy: -30.577
flat angles C4'-P-C4' energy: -38.856
flat angles P-C4'-P energy: -26.292
tors. eta vs tors. theta energy: -41.812
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: 1
=====================================
Write number: 297
Temperature: 1.285714
Total energy: -569.604593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.604593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.881216 (E_RNA)
where:
Base-Base interactions energy: -404.089
where: short stacking energy: -157.761
Base-Backbone interact. energy: -0.272
local terms energy: -165.520309
where:
bonds (distance) C4'-P energy: -33.822
bonds (distance) P-C4' energy: -43.679
flat angles C4'-P-C4' energy: -39.386
flat angles P-C4'-P energy: -19.552
tors. eta vs tors. theta energy: -29.081
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: 7
=====================================
Write number: 297
Temperature: 1.350000
Total energy: -539.145146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.145146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.402188 (E_RNA)
where:
Base-Base interactions energy: -381.249
where: short stacking energy: -146.573
Base-Backbone interact. energy: 0.252
local terms energy: -159.404551
where:
bonds (distance) C4'-P energy: -36.113
bonds (distance) P-C4' energy: -31.351
flat angles C4'-P-C4' energy: -37.483
flat angles P-C4'-P energy: -22.790
tors. eta vs tors. theta energy: -31.669
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: 5
=====================================
Write number: 298
Temperature: 0.900000
Total energy: -817.521529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.521529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.203191 (E_RNA)
where:
Base-Base interactions energy: -562.126
where: short stacking energy: -228.958
Base-Backbone interact. energy: -1.489
local terms energy: -256.587910
where:
bonds (distance) C4'-P energy: -54.144
bonds (distance) P-C4' energy: -49.242
flat angles C4'-P-C4' energy: -49.604
flat angles P-C4'-P energy: -41.141
tors. eta vs tors. theta energy: -62.458
Dist. restrs. and SS energy: 2.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 298
Temperature: 0.964286
Total energy: -797.308940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.308940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.266865 (E_RNA)
where:
Base-Base interactions energy: -569.662
where: short stacking energy: -238.457
Base-Backbone interact. energy: -0.814
local terms energy: -228.791016
where:
bonds (distance) C4'-P energy: -36.192
bonds (distance) P-C4' energy: -48.929
flat angles C4'-P-C4' energy: -48.372
flat angles P-C4'-P energy: -32.037
tors. eta vs tors. theta energy: -63.261
Dist. restrs. and SS energy: 1.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 298
Temperature: 1.028571
Total energy: -737.804796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.804796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -742.558888 (E_RNA)
where:
Base-Base interactions energy: -528.061
where: short stacking energy: -233.653
Base-Backbone interact. energy: 0.512
local terms energy: -215.010285
where:
bonds (distance) C4'-P energy: -32.481
bonds (distance) P-C4' energy: -46.475
flat angles C4'-P-C4' energy: -50.550
flat angles P-C4'-P energy: -29.569
tors. eta vs tors. theta energy: -55.935
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: 4, replica: 8
=====================================
Write number: 298
Temperature: 1.092857
Total energy: -708.836371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.836371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.251475 (E_RNA)
where:
Base-Base interactions energy: -507.041
where: short stacking energy: -219.876
Base-Backbone interact. energy: -0.160
local terms energy: -203.049781
where:
bonds (distance) C4'-P energy: -39.624
bonds (distance) P-C4' energy: -38.017
flat angles C4'-P-C4' energy: -46.389
flat angles P-C4'-P energy: -21.870
tors. eta vs tors. theta energy: -57.149
Dist. restrs. and SS energy: 1.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 298
Temperature: 1.157143
Total energy: -632.611326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.611326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.488790 (E_RNA)
where:
Base-Base interactions energy: -418.683
where: short stacking energy: -175.130
Base-Backbone interact. energy: -0.245
local terms energy: -214.560799
where:
bonds (distance) C4'-P energy: -43.938
bonds (distance) P-C4' energy: -44.995
flat angles C4'-P-C4' energy: -44.330
flat angles P-C4'-P energy: -34.781
tors. eta vs tors. theta energy: -46.518
Dist. restrs. and SS energy: 0.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 298
Temperature: 1.221429
Total energy: -642.550216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.550216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.995413 (E_RNA)
where:
Base-Base interactions energy: -449.032
where: short stacking energy: -183.342
Base-Backbone interact. energy: -0.393
local terms energy: -193.570395
where:
bonds (distance) C4'-P energy: -39.662
bonds (distance) P-C4' energy: -43.743
flat angles C4'-P-C4' energy: -42.571
flat angles P-C4'-P energy: -30.928
tors. eta vs tors. theta energy: -36.666
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: 7, replica: 1
=====================================
Write number: 298
Temperature: 1.285714
Total energy: -550.794050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.794050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.726902 (E_RNA)
where:
Base-Base interactions energy: -380.785
where: short stacking energy: -153.471
Base-Backbone interact. energy: -0.471
local terms energy: -170.471376
where:
bonds (distance) C4'-P energy: -25.739
bonds (distance) P-C4' energy: -44.527
flat angles C4'-P-C4' energy: -42.166
flat angles P-C4'-P energy: -26.860
tors. eta vs tors. theta energy: -31.179
Dist. restrs. and SS energy: 0.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 298
Temperature: 1.350000
Total energy: -511.646543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.646543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.982468 (E_RNA)
where:
Base-Base interactions energy: -362.061
where: short stacking energy: -131.632
Base-Backbone interact. energy: -1.058
local terms energy: -150.863857
where:
bonds (distance) C4'-P energy: -33.020
bonds (distance) P-C4' energy: -36.339
flat angles C4'-P-C4' energy: -46.266
flat angles P-C4'-P energy: -10.888
tors. eta vs tors. theta energy: -24.351
Dist. restrs. and SS energy: 2.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 299
Temperature: 0.900000
Total energy: -839.829802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.829802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.735299 (E_RNA)
where:
Base-Base interactions energy: -597.573
where: short stacking energy: -252.375
Base-Backbone interact. energy: -0.027
local terms energy: -244.135364
where:
bonds (distance) C4'-P energy: -46.229
bonds (distance) P-C4' energy: -49.516
flat angles C4'-P-C4' energy: -51.582
flat angles P-C4'-P energy: -33.303
tors. eta vs tors. theta energy: -63.505
Dist. restrs. and SS energy: 1.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 299
Temperature: 0.964286
Total energy: -790.897658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.897658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.174737 (E_RNA)
where:
Base-Base interactions energy: -554.449
where: short stacking energy: -238.297
Base-Backbone interact. energy: -0.168
local terms energy: -238.558002
where:
bonds (distance) C4'-P energy: -39.140
bonds (distance) P-C4' energy: -42.326
flat angles C4'-P-C4' energy: -54.618
flat angles P-C4'-P energy: -35.494
tors. eta vs tors. theta energy: -66.980
Dist. restrs. and SS energy: 2.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 299
Temperature: 1.028571
Total energy: -752.052332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.052332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.650512 (E_RNA)
where:
Base-Base interactions energy: -534.927
where: short stacking energy: -229.361
Base-Backbone interact. energy: -2.881
local terms energy: -219.842083
where:
bonds (distance) C4'-P energy: -44.387
bonds (distance) P-C4' energy: -36.216
flat angles C4'-P-C4' energy: -50.608
flat angles P-C4'-P energy: -30.584
tors. eta vs tors. theta energy: -58.047
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: 4, replica: 8
=====================================
Write number: 299
Temperature: 1.092857
Total energy: -728.633863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.633863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.919725 (E_RNA)
where:
Base-Base interactions energy: -500.383
where: short stacking energy: -222.574
Base-Backbone interact. energy: 0.531
local terms energy: -230.067014
where:
bonds (distance) C4'-P energy: -43.745
bonds (distance) P-C4' energy: -49.244
flat angles C4'-P-C4' energy: -52.296
flat angles P-C4'-P energy: -26.218
tors. eta vs tors. theta energy: -58.564
Dist. restrs. and SS energy: 1.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 299
Temperature: 1.157143
Total energy: -648.006335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.006335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.694453 (E_RNA)
where:
Base-Base interactions energy: -439.447
where: short stacking energy: -191.287
Base-Backbone interact. energy: -0.606
local terms energy: -208.640948
where:
bonds (distance) C4'-P energy: -41.983
bonds (distance) P-C4' energy: -40.196
flat angles C4'-P-C4' energy: -47.901
flat angles P-C4'-P energy: -28.467
tors. eta vs tors. theta energy: -50.093
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: 6
=====================================
Write number: 299
Temperature: 1.221429
Total energy: -608.081845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.081845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.304461 (E_RNA)
where:
Base-Base interactions energy: -418.164
where: short stacking energy: -176.994
Base-Backbone interact. energy: -0.373
local terms energy: -189.767612
where:
bonds (distance) C4'-P energy: -32.388
bonds (distance) P-C4' energy: -37.507
flat angles C4'-P-C4' energy: -45.546
flat angles P-C4'-P energy: -30.003
tors. eta vs tors. theta energy: -44.324
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 299
Temperature: 1.285714
Total energy: -566.747570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.747570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.773566 (E_RNA)
where:
Base-Base interactions energy: -395.311
where: short stacking energy: -171.750
Base-Backbone interact. energy: 0.850
local terms energy: -173.311947
where:
bonds (distance) C4'-P energy: -32.653
bonds (distance) P-C4' energy: -37.428
flat angles C4'-P-C4' energy: -41.268
flat angles P-C4'-P energy: -26.490
tors. eta vs tors. theta energy: -35.472
Dist. restrs. and SS energy: 1.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 299
Temperature: 1.350000
Total energy: -533.294230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.294230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.377102 (E_RNA)
where:
Base-Base interactions energy: -377.125
where: short stacking energy: -153.969
Base-Backbone interact. energy: -0.145
local terms energy: -161.107105
where:
bonds (distance) C4'-P energy: -33.766
bonds (distance) P-C4' energy: -36.973
flat angles C4'-P-C4' energy: -48.024
flat angles P-C4'-P energy: -16.628
tors. eta vs tors. theta energy: -25.716
Dist. restrs. and SS energy: 5.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 300
Temperature: 0.900000
Total energy: -832.209471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.209471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.627479 (E_RNA)
where:
Base-Base interactions energy: -601.915
where: short stacking energy: -250.619
Base-Backbone interact. energy: -1.927
local terms energy: -229.784976
where:
bonds (distance) C4'-P energy: -39.552
bonds (distance) P-C4' energy: -38.390
flat angles C4'-P-C4' energy: -51.964
flat angles P-C4'-P energy: -36.452
tors. eta vs tors. theta energy: -63.427
Dist. restrs. and SS energy: 1.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 300
Temperature: 0.964286
Total energy: -790.104081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.104081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.870213 (E_RNA)
where:
Base-Base interactions energy: -562.418
where: short stacking energy: -243.973
Base-Backbone interact. energy: -1.724
local terms energy: -228.728122
where:
bonds (distance) C4'-P energy: -36.852
bonds (distance) P-C4' energy: -41.326
flat angles C4'-P-C4' energy: -52.985
flat angles P-C4'-P energy: -30.603
tors. eta vs tors. theta energy: -66.962
Dist. restrs. and SS energy: 2.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 300
Temperature: 1.028571
Total energy: -727.789789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.789789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.138358 (E_RNA)
where:
Base-Base interactions energy: -497.031
where: short stacking energy: -227.233
Base-Backbone interact. energy: -0.656
local terms energy: -230.451418
where:
bonds (distance) C4'-P energy: -50.126
bonds (distance) P-C4' energy: -44.203
flat angles C4'-P-C4' energy: -44.157
flat angles P-C4'-P energy: -32.997
tors. eta vs tors. theta energy: -58.969
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: 4, replica: 3
=====================================
Write number: 300
Temperature: 1.092857
Total energy: -737.516583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.516583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.420038 (E_RNA)
where:
Base-Base interactions energy: -521.819
where: short stacking energy: -222.515
Base-Backbone interact. energy: 2.203
local terms energy: -223.804006
where:
bonds (distance) C4'-P energy: -36.916
bonds (distance) P-C4' energy: -46.247
flat angles C4'-P-C4' energy: -49.218
flat angles P-C4'-P energy: -32.649
tors. eta vs tors. theta energy: -58.774
Dist. restrs. and SS energy: 5.903 (S_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: 1.157143
Total energy: -669.383824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.383824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.809449 (E_RNA)
where:
Base-Base interactions energy: -471.677
where: short stacking energy: -206.806
Base-Backbone interact. energy: 0.326
local terms energy: -198.458473
where:
bonds (distance) C4'-P energy: -33.988
bonds (distance) P-C4' energy: -49.127
flat angles C4'-P-C4' energy: -40.979
flat angles P-C4'-P energy: -27.908
tors. eta vs tors. theta energy: -46.457
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: 300
Temperature: 1.221429
Total energy: -611.730772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.730772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.344113 (E_RNA)
where:
Base-Base interactions energy: -429.280
where: short stacking energy: -197.209
Base-Backbone interact. energy: 3.649
local terms energy: -186.713148
where:
bonds (distance) C4'-P energy: -38.620
bonds (distance) P-C4' energy: -31.338
flat angles C4'-P-C4' energy: -48.919
flat angles P-C4'-P energy: -15.868
tors. eta vs tors. theta energy: -51.968
Dist. restrs. and SS energy: 0.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 300
Temperature: 1.285714
Total energy: -568.208276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.208276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.996467 (E_RNA)
where:
Base-Base interactions energy: -389.511
where: short stacking energy: -153.286
Base-Backbone interact. energy: 1.091
local terms energy: -180.576133
where:
bonds (distance) C4'-P energy: -50.900
bonds (distance) P-C4' energy: -47.202
flat angles C4'-P-C4' energy: -43.107
flat angles P-C4'-P energy: -9.044
tors. eta vs tors. theta energy: -30.323
Dist. restrs. and SS energy: 0.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 300
Temperature: 1.350000
Total energy: -546.009031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.009031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.011466 (E_RNA)
where:
Base-Base interactions energy: -371.826
where: short stacking energy: -144.146
Base-Backbone interact. energy: -0.166
local terms energy: -175.018659
where:
bonds (distance) C4'-P energy: -31.718
bonds (distance) P-C4' energy: -42.614
flat angles C4'-P-C4' energy: -38.692
flat angles P-C4'-P energy: -28.807
tors. eta vs tors. theta energy: -33.188
Dist. restrs. and SS energy: 1.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 301
Temperature: 0.900000
Total energy: -839.986502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.986502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.573765 (E_RNA)
where:
Base-Base interactions energy: -588.762
where: short stacking energy: -256.294
Base-Backbone interact. energy: -2.153
local terms energy: -250.658503
where:
bonds (distance) C4'-P energy: -40.323
bonds (distance) P-C4' energy: -53.428
flat angles C4'-P-C4' energy: -54.383
flat angles P-C4'-P energy: -33.293
tors. eta vs tors. theta energy: -69.231
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: 2, replica: 4
=====================================
Write number: 301
Temperature: 0.964286
Total energy: -790.076989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.076989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.644944 (E_RNA)
where:
Base-Base interactions energy: -562.016
where: short stacking energy: -236.510
Base-Backbone interact. energy: -0.740
local terms energy: -228.888428
where:
bonds (distance) C4'-P energy: -45.294
bonds (distance) P-C4' energy: -40.524
flat angles C4'-P-C4' energy: -46.928
flat angles P-C4'-P energy: -32.800
tors. eta vs tors. theta energy: -63.342
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: 3, replica: 8
=====================================
Write number: 301
Temperature: 1.028571
Total energy: -739.403947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -739.403947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -740.083228 (E_RNA)
where:
Base-Base interactions energy: -507.702
where: short stacking energy: -233.783
Base-Backbone interact. energy: 3.316
local terms energy: -235.697852
where:
bonds (distance) C4'-P energy: -46.472
bonds (distance) P-C4' energy: -43.709
flat angles C4'-P-C4' energy: -49.982
flat angles P-C4'-P energy: -30.782
tors. eta vs tors. theta energy: -64.752
Dist. restrs. and SS energy: 0.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 301
Temperature: 1.092857
Total energy: -718.680024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -718.680024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.304699 (E_RNA)
where:
Base-Base interactions energy: -506.327
where: short stacking energy: -211.276
Base-Backbone interact. energy: 0.331
local terms energy: -215.553674
where:
bonds (distance) C4'-P energy: -43.934
bonds (distance) P-C4' energy: -42.131
flat angles C4'-P-C4' energy: -51.592
flat angles P-C4'-P energy: -24.108
tors. eta vs tors. theta energy: -53.790
Dist. restrs. and SS energy: 2.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 301
Temperature: 1.157143
Total energy: -623.292787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.292787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.755220 (E_RNA)
where:
Base-Base interactions energy: -448.735
where: short stacking energy: -178.107
Base-Backbone interact. energy: -0.307
local terms energy: -174.713092
where:
bonds (distance) C4'-P energy: -31.145
bonds (distance) P-C4' energy: -26.205
flat angles C4'-P-C4' energy: -48.974
flat angles P-C4'-P energy: -23.133
tors. eta vs tors. theta energy: -45.256
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: 301
Temperature: 1.221429
Total energy: -631.393137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.393137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.605958 (E_RNA)
where:
Base-Base interactions energy: -426.163
where: short stacking energy: -185.854
Base-Backbone interact. energy: -0.996
local terms energy: -205.446378
where:
bonds (distance) C4'-P energy: -36.036
bonds (distance) P-C4' energy: -43.341
flat angles C4'-P-C4' energy: -40.993
flat angles P-C4'-P energy: -31.211
tors. eta vs tors. theta energy: -53.866
Dist. restrs. and SS energy: 1.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 301
Temperature: 1.285714
Total energy: -571.645908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.645908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.076480 (E_RNA)
where:
Base-Base interactions energy: -398.946
where: short stacking energy: -175.275
Base-Backbone interact. energy: -0.539
local terms energy: -173.591833
where:
bonds (distance) C4'-P energy: -42.821
bonds (distance) P-C4' energy: -33.946
flat angles C4'-P-C4' energy: -31.826
flat angles P-C4'-P energy: -26.883
tors. eta vs tors. theta energy: -38.115
Dist. restrs. and SS energy: 1.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 301
Temperature: 1.350000
Total energy: -547.375765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.375765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.518412 (E_RNA)
where:
Base-Base interactions energy: -380.132
where: short stacking energy: -149.674
Base-Backbone interact. energy: 2.165
local terms energy: -171.551895
where:
bonds (distance) C4'-P energy: -40.551
bonds (distance) P-C4' energy: -36.387
flat angles C4'-P-C4' energy: -34.228
flat angles P-C4'-P energy: -30.914
tors. eta vs tors. theta energy: -29.472
Dist. restrs. and SS energy: 2.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 302
Temperature: 0.900000
Total energy: -856.734127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.734127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.120421 (E_RNA)
where:
Base-Base interactions energy: -599.920
where: short stacking energy: -250.339
Base-Backbone interact. energy: -0.355
local terms energy: -257.845646
where:
bonds (distance) C4'-P energy: -54.398
bonds (distance) P-C4' energy: -52.202
flat angles C4'-P-C4' energy: -48.406
flat angles P-C4'-P energy: -36.404
tors. eta vs tors. theta energy: -66.436
Dist. restrs. and SS energy: 1.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 302
Temperature: 0.964286
Total energy: -802.863614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.863614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.249805 (E_RNA)
where:
Base-Base interactions energy: -567.474
where: short stacking energy: -253.724
Base-Backbone interact. energy: -0.268
local terms energy: -237.507656
where:
bonds (distance) C4'-P energy: -39.179
bonds (distance) P-C4' energy: -43.038
flat angles C4'-P-C4' energy: -48.416
flat angles P-C4'-P energy: -37.231
tors. eta vs tors. theta energy: -69.644
Dist. restrs. and SS energy: 2.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 302
Temperature: 1.028571
Total energy: -739.474853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -739.474853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -740.073559 (E_RNA)
where:
Base-Base interactions energy: -517.855
where: short stacking energy: -236.732
Base-Backbone interact. energy: -1.006
local terms energy: -221.212072
where:
bonds (distance) C4'-P energy: -44.339
bonds (distance) P-C4' energy: -44.404
flat angles C4'-P-C4' energy: -38.757
flat angles P-C4'-P energy: -32.129
tors. eta vs tors. theta energy: -61.584
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: 3
=====================================
Write number: 302
Temperature: 1.092857
Total energy: -732.035551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -732.035551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -736.772978 (E_RNA)
where:
Base-Base interactions energy: -533.660
where: short stacking energy: -220.902
Base-Backbone interact. energy: -0.284
local terms energy: -202.829465
where:
bonds (distance) C4'-P energy: -44.899
bonds (distance) P-C4' energy: -36.070
flat angles C4'-P-C4' energy: -47.234
flat angles P-C4'-P energy: -20.275
tors. eta vs tors. theta energy: -54.351
Dist. restrs. and SS energy: 4.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 302
Temperature: 1.157143
Total energy: -649.129864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.129864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.593174 (E_RNA)
where:
Base-Base interactions energy: -462.518
where: short stacking energy: -218.799
Base-Backbone interact. energy: -0.204
local terms energy: -186.870485
where:
bonds (distance) C4'-P energy: -32.236
bonds (distance) P-C4' energy: -35.232
flat angles C4'-P-C4' energy: -35.242
flat angles P-C4'-P energy: -26.539
tors. eta vs tors. theta energy: -57.621
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 302
Temperature: 1.221429
Total energy: -602.013236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.013236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.759337 (E_RNA)
where:
Base-Base interactions energy: -415.460
where: short stacking energy: -158.734
Base-Backbone interact. energy: 1.096
local terms energy: -188.395276
where:
bonds (distance) C4'-P energy: -41.648
bonds (distance) P-C4' energy: -31.424
flat angles C4'-P-C4' energy: -47.982
flat angles P-C4'-P energy: -29.737
tors. eta vs tors. theta energy: -37.603
Dist. restrs. and SS energy: 0.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 302
Temperature: 1.285714
Total energy: -567.803600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.803600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.186270 (E_RNA)
where:
Base-Base interactions energy: -395.732
where: short stacking energy: -169.093
Base-Backbone interact. energy: -0.678
local terms energy: -172.776062
where:
bonds (distance) C4'-P energy: -29.951
bonds (distance) P-C4' energy: -31.542
flat angles C4'-P-C4' energy: -45.094
flat angles P-C4'-P energy: -30.088
tors. eta vs tors. theta energy: -36.101
Dist. restrs. and SS energy: 1.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 302
Temperature: 1.350000
Total energy: -525.313420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.313420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.778437 (E_RNA)
where:
Base-Base interactions energy: -386.985
where: short stacking energy: -171.896
Base-Backbone interact. energy: 0.302
local terms energy: -140.095545
where:
bonds (distance) C4'-P energy: -35.156
bonds (distance) P-C4' energy: -27.894
flat angles C4'-P-C4' energy: -25.809
flat angles P-C4'-P energy: -26.682
tors. eta vs tors. theta energy: -24.555
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: 5
=====================================
Write number: 303
Temperature: 0.900000
Total energy: -821.858925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.858925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.596716 (E_RNA)
where:
Base-Base interactions energy: -571.184
where: short stacking energy: -244.354
Base-Backbone interact. energy: -2.652
local terms energy: -249.760281
where:
bonds (distance) C4'-P energy: -54.067
bonds (distance) P-C4' energy: -47.737
flat angles C4'-P-C4' energy: -51.933
flat angles P-C4'-P energy: -33.880
tors. eta vs tors. theta energy: -62.143
Dist. restrs. and SS energy: 1.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 303
Temperature: 0.964286
Total energy: -797.739415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.739415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.129243 (E_RNA)
where:
Base-Base interactions energy: -552.639
where: short stacking energy: -238.853
Base-Backbone interact. energy: -1.426
local terms energy: -246.064235
where:
bonds (distance) C4'-P energy: -46.381
bonds (distance) P-C4' energy: -50.147
flat angles C4'-P-C4' energy: -48.044
flat angles P-C4'-P energy: -32.363
tors. eta vs tors. theta energy: -69.129
Dist. restrs. and SS energy: 2.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 303
Temperature: 1.028571
Total energy: -750.365585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.365585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -751.566798 (E_RNA)
where:
Base-Base interactions energy: -515.423
where: short stacking energy: -235.527
Base-Backbone interact. energy: -0.171
local terms energy: -235.972709
where:
bonds (distance) C4'-P energy: -39.920
bonds (distance) P-C4' energy: -47.020
flat angles C4'-P-C4' energy: -49.033
flat angles P-C4'-P energy: -37.170
tors. eta vs tors. theta energy: -62.830
Dist. restrs. and SS energy: 1.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 303
Temperature: 1.092857
Total energy: -733.049527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -733.049527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.409952 (E_RNA)
where:
Base-Base interactions energy: -521.498
where: short stacking energy: -211.629
Base-Backbone interact. energy: 0.476
local terms energy: -217.388596
where:
bonds (distance) C4'-P energy: -43.316
bonds (distance) P-C4' energy: -35.845
flat angles C4'-P-C4' energy: -48.093
flat angles P-C4'-P energy: -31.782
tors. eta vs tors. theta energy: -58.351
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: 5, replica: 2
=====================================
Write number: 303
Temperature: 1.157143
Total energy: -663.046487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.046487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.219619 (E_RNA)
where:
Base-Base interactions energy: -460.167
where: short stacking energy: -210.946
Base-Backbone interact. energy: -1.103
local terms energy: -202.949791
where:
bonds (distance) C4'-P energy: -37.397
bonds (distance) P-C4' energy: -45.707
flat angles C4'-P-C4' energy: -44.405
flat angles P-C4'-P energy: -21.918
tors. eta vs tors. theta energy: -53.523
Dist. restrs. and SS energy: 1.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 303
Temperature: 1.221429
Total energy: -566.449622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.449622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.896528 (E_RNA)
where:
Base-Base interactions energy: -387.212
where: short stacking energy: -155.150
Base-Backbone interact. energy: -1.140
local terms energy: -178.545116
where:
bonds (distance) C4'-P energy: -31.868
bonds (distance) P-C4' energy: -40.384
flat angles C4'-P-C4' energy: -50.456
flat angles P-C4'-P energy: -23.669
tors. eta vs tors. theta energy: -32.168
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: 7
=====================================
Write number: 303
Temperature: 1.285714
Total energy: -560.763791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.763791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.296396 (E_RNA)
where:
Base-Base interactions energy: -402.242
where: short stacking energy: -181.317
Base-Backbone interact. energy: 0.560
local terms energy: -159.615072
where:
bonds (distance) C4'-P energy: -38.800
bonds (distance) P-C4' energy: -32.317
flat angles C4'-P-C4' energy: -23.274
flat angles P-C4'-P energy: -21.962
tors. eta vs tors. theta energy: -43.262
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: 303
Temperature: 1.350000
Total energy: -514.901264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.901264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.325269 (E_RNA)
where:
Base-Base interactions energy: -369.108
where: short stacking energy: -162.441
Base-Backbone interact. energy: -0.857
local terms energy: -146.360159
where:
bonds (distance) C4'-P energy: -29.264
bonds (distance) P-C4' energy: -29.208
flat angles C4'-P-C4' energy: -39.927
flat angles P-C4'-P energy: -17.081
tors. eta vs tors. theta energy: -30.880
Dist. restrs. and SS energy: 1.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 304
Temperature: 0.900000
Total energy: -817.585673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.585673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.168649 (E_RNA)
where:
Base-Base interactions energy: -585.060
where: short stacking energy: -239.372
Base-Backbone interact. energy: -0.847
local terms energy: -236.261452
where:
bonds (distance) C4'-P energy: -45.664
bonds (distance) P-C4' energy: -43.354
flat angles C4'-P-C4' energy: -48.731
flat angles P-C4'-P energy: -32.462
tors. eta vs tors. theta energy: -66.050
Dist. restrs. and SS energy: 4.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 304
Temperature: 0.964286
Total energy: -808.515112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.515112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.690472 (E_RNA)
where:
Base-Base interactions energy: -585.804
where: short stacking energy: -243.961
Base-Backbone interact. energy: 1.281
local terms energy: -225.166695
where:
bonds (distance) C4'-P energy: -35.613
bonds (distance) P-C4' energy: -39.814
flat angles C4'-P-C4' energy: -55.437
flat angles P-C4'-P energy: -32.265
tors. eta vs tors. theta energy: -62.037
Dist. restrs. and SS energy: 1.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 304
Temperature: 1.028571
Total energy: -738.030958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.030958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.877498 (E_RNA)
where:
Base-Base interactions energy: -504.802
where: short stacking energy: -227.966
Base-Backbone interact. energy: -0.198
local terms energy: -233.877814
where:
bonds (distance) C4'-P energy: -44.408
bonds (distance) P-C4' energy: -49.370
flat angles C4'-P-C4' energy: -40.596
flat angles P-C4'-P energy: -38.675
tors. eta vs tors. theta energy: -60.829
Dist. restrs. and SS energy: 0.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 304
Temperature: 1.092857
Total energy: -707.780002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.780002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.991311 (E_RNA)
where:
Base-Base interactions energy: -490.396
where: short stacking energy: -192.526
Base-Backbone interact. energy: -1.551
local terms energy: -218.043999
where:
bonds (distance) C4'-P energy: -42.259
bonds (distance) P-C4' energy: -45.887
flat angles C4'-P-C4' energy: -50.582
flat angles P-C4'-P energy: -32.474
tors. eta vs tors. theta energy: -46.842
Dist. restrs. and SS energy: 2.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 304
Temperature: 1.157143
Total energy: -578.431726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.431726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.837641 (E_RNA)
where:
Base-Base interactions energy: -380.963
where: short stacking energy: -182.316
Base-Backbone interact. energy: -0.690
local terms energy: -199.185070
where:
bonds (distance) C4'-P energy: -29.902
bonds (distance) P-C4' energy: -49.396
flat angles C4'-P-C4' energy: -45.031
flat angles P-C4'-P energy: -26.086
tors. eta vs tors. theta energy: -48.770
Dist. restrs. and SS energy: 2.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 304
Temperature: 1.221429
Total energy: -623.622092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.622092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.834562 (E_RNA)
where:
Base-Base interactions energy: -425.138
where: short stacking energy: -189.730
Base-Backbone interact. energy: -0.512
local terms energy: -199.185095
where:
bonds (distance) C4'-P energy: -33.152
bonds (distance) P-C4' energy: -39.286
flat angles C4'-P-C4' energy: -43.109
flat angles P-C4'-P energy: -30.804
tors. eta vs tors. theta energy: -52.834
Dist. restrs. and SS energy: 1.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 304
Temperature: 1.285714
Total energy: -557.961392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.961392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.049691 (E_RNA)
where:
Base-Base interactions energy: -382.976
where: short stacking energy: -167.785
Base-Backbone interact. energy: 0.326
local terms energy: -176.399842
where:
bonds (distance) C4'-P energy: -42.783
bonds (distance) P-C4' energy: -35.534
flat angles C4'-P-C4' energy: -35.923
flat angles P-C4'-P energy: -20.388
tors. eta vs tors. theta energy: -41.771
Dist. restrs. and SS energy: 1.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 304
Temperature: 1.350000
Total energy: -542.959884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.959884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.382341 (E_RNA)
where:
Base-Base interactions energy: -361.438
where: short stacking energy: -161.427
Base-Backbone interact. energy: -0.288
local terms energy: -182.656356
where:
bonds (distance) C4'-P energy: -37.039
bonds (distance) P-C4' energy: -36.997
flat angles C4'-P-C4' energy: -44.566
flat angles P-C4'-P energy: -27.002
tors. eta vs tors. theta energy: -37.052
Dist. restrs. and SS energy: 1.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 305
Temperature: 0.900000
Total energy: -807.716367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.716367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.005297 (E_RNA)
where:
Base-Base interactions energy: -581.273
where: short stacking energy: -237.304
Base-Backbone interact. energy: -0.762
local terms energy: -228.970235
where:
bonds (distance) C4'-P energy: -33.382
bonds (distance) P-C4' energy: -45.017
flat angles C4'-P-C4' energy: -54.181
flat angles P-C4'-P energy: -30.015
tors. eta vs tors. theta energy: -66.375
Dist. restrs. and SS energy: 3.289 (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: 5
=====================================
Write number: 305
Temperature: 0.964286
Total energy: -808.355626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.355626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.457150 (E_RNA)
where:
Base-Base interactions energy: -574.856
where: short stacking energy: -238.616
Base-Backbone interact. energy: 0.434
local terms energy: -235.034823
where:
bonds (distance) C4'-P energy: -36.378
bonds (distance) P-C4' energy: -42.714
flat angles C4'-P-C4' energy: -53.695
flat angles P-C4'-P energy: -38.670
tors. eta vs tors. theta energy: -63.578
Dist. restrs. and SS energy: 1.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 305
Temperature: 1.028571
Total energy: -741.486190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.486190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -742.776062 (E_RNA)
where:
Base-Base interactions energy: -512.608
where: short stacking energy: -226.447
Base-Backbone interact. energy: -0.669
local terms energy: -229.499008
where:
bonds (distance) C4'-P energy: -44.552
bonds (distance) P-C4' energy: -45.885
flat angles C4'-P-C4' energy: -48.048
flat angles P-C4'-P energy: -28.508
tors. eta vs tors. theta energy: -62.507
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: 4, replica: 3
=====================================
Write number: 305
Temperature: 1.092857
Total energy: -717.137604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.137604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.790481 (E_RNA)
where:
Base-Base interactions energy: -505.116
where: short stacking energy: -204.197
Base-Backbone interact. energy: -0.884
local terms energy: -214.790560
where:
bonds (distance) C4'-P energy: -33.831
bonds (distance) P-C4' energy: -44.498
flat angles C4'-P-C4' energy: -48.636
flat angles P-C4'-P energy: -33.733
tors. eta vs tors. theta energy: -54.092
Dist. restrs. and SS energy: 3.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 305
Temperature: 1.157143
Total energy: -597.336201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.336201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.616022 (E_RNA)
where:
Base-Base interactions energy: -414.774
where: short stacking energy: -189.753
Base-Backbone interact. energy: -1.001
local terms energy: -182.841635
where:
bonds (distance) C4'-P energy: -25.517
bonds (distance) P-C4' energy: -43.290
flat angles C4'-P-C4' energy: -48.624
flat angles P-C4'-P energy: -24.799
tors. eta vs tors. theta energy: -40.611
Dist. restrs. and SS energy: 1.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 305
Temperature: 1.221429
Total energy: -612.601932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.601932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.858943 (E_RNA)
where:
Base-Base interactions energy: -424.762
where: short stacking energy: -198.994
Base-Backbone interact. energy: -1.168
local terms energy: -187.928612
where:
bonds (distance) C4'-P energy: -34.601
bonds (distance) P-C4' energy: -33.510
flat angles C4'-P-C4' energy: -41.375
flat angles P-C4'-P energy: -24.703
tors. eta vs tors. theta energy: -53.740
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: 7, replica: 7
=====================================
Write number: 305
Temperature: 1.285714
Total energy: -559.695449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.695449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.301490 (E_RNA)
where:
Base-Base interactions energy: -376.600
where: short stacking energy: -170.199
Base-Backbone interact. energy: -1.518
local terms energy: -182.183734
where:
bonds (distance) C4'-P energy: -42.375
bonds (distance) P-C4' energy: -47.847
flat angles C4'-P-C4' energy: -33.707
flat angles P-C4'-P energy: -21.306
tors. eta vs tors. theta energy: -36.948
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: 8, replica: 1
=====================================
Write number: 305
Temperature: 1.350000
Total energy: -571.550145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.550145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.088130 (E_RNA)
where:
Base-Base interactions energy: -410.274
where: short stacking energy: -183.626
Base-Backbone interact. energy: -0.065
local terms energy: -161.749210
where:
bonds (distance) C4'-P energy: -33.453
bonds (distance) P-C4' energy: -28.391
flat angles C4'-P-C4' energy: -35.870
flat angles P-C4'-P energy: -26.165
tors. eta vs tors. theta energy: -37.870
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: 1, replica: 5
=====================================
Write number: 306
Temperature: 0.900000
Total energy: -840.348932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.348932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.792385 (E_RNA)
where:
Base-Base interactions energy: -582.243
where: short stacking energy: -236.471
Base-Backbone interact. energy: -5.160
local terms energy: -254.389349
where:
bonds (distance) C4'-P energy: -50.667
bonds (distance) P-C4' energy: -43.998
flat angles C4'-P-C4' energy: -55.809
flat angles P-C4'-P energy: -39.774
tors. eta vs tors. theta energy: -64.142
Dist. restrs. and SS energy: 1.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 306
Temperature: 0.964286
Total energy: -793.379953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.379953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.278381 (E_RNA)
where:
Base-Base interactions energy: -554.029
where: short stacking energy: -241.232
Base-Backbone interact. energy: -0.179
local terms energy: -241.070443
where:
bonds (distance) C4'-P energy: -54.128
bonds (distance) P-C4' energy: -45.302
flat angles C4'-P-C4' energy: -51.290
flat angles P-C4'-P energy: -27.199
tors. eta vs tors. theta energy: -63.151
Dist. restrs. and SS energy: 1.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 306
Temperature: 1.028571
Total energy: -756.812787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.812787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.568966 (E_RNA)
where:
Base-Base interactions energy: -542.550
where: short stacking energy: -234.030
Base-Backbone interact. energy: -0.482
local terms energy: -215.536964
where:
bonds (distance) C4'-P energy: -36.128
bonds (distance) P-C4' energy: -41.971
flat angles C4'-P-C4' energy: -47.601
flat angles P-C4'-P energy: -29.473
tors. eta vs tors. theta energy: -60.364
Dist. restrs. and SS energy: 1.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 306
Temperature: 1.092857
Total energy: -717.587082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.587082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.209001 (E_RNA)
where:
Base-Base interactions energy: -484.995
where: short stacking energy: -212.818
Base-Backbone interact. energy: -0.309
local terms energy: -232.905191
where:
bonds (distance) C4'-P energy: -41.038
bonds (distance) P-C4' energy: -50.438
flat angles C4'-P-C4' energy: -49.313
flat angles P-C4'-P energy: -27.271
tors. eta vs tors. theta energy: -64.845
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: 5, replica: 2
=====================================
Write number: 306
Temperature: 1.157143
Total energy: -643.459373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.459373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.200181 (E_RNA)
where:
Base-Base interactions energy: -449.370
where: short stacking energy: -198.615
Base-Backbone interact. energy: 0.197
local terms energy: -195.027280
where:
bonds (distance) C4'-P energy: -32.365
bonds (distance) P-C4' energy: -40.993
flat angles C4'-P-C4' energy: -47.094
flat angles P-C4'-P energy: -25.138
tors. eta vs tors. theta energy: -49.437
Dist. restrs. and SS energy: 0.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 306
Temperature: 1.221429
Total energy: -557.717299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.717299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.555023 (E_RNA)
where:
Base-Base interactions energy: -396.934
where: short stacking energy: -163.809
Base-Backbone interact. energy: -0.586
local terms energy: -162.034839
where:
bonds (distance) C4'-P energy: -35.748
bonds (distance) P-C4' energy: -42.980
flat angles C4'-P-C4' energy: -34.290
flat angles P-C4'-P energy: -17.108
tors. eta vs tors. theta energy: -31.909
Dist. restrs. and SS energy: 1.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 306
Temperature: 1.285714
Total energy: -581.300526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.300526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.885962 (E_RNA)
where:
Base-Base interactions energy: -410.600
where: short stacking energy: -173.889
Base-Backbone interact. energy: 0.047
local terms energy: -172.333461
where:
bonds (distance) C4'-P energy: -36.648
bonds (distance) P-C4' energy: -34.814
flat angles C4'-P-C4' energy: -37.660
flat angles P-C4'-P energy: -26.840
tors. eta vs tors. theta energy: -36.372
Dist. restrs. and SS energy: 1.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 306
Temperature: 1.350000
Total energy: -531.389894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.389894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.754418 (E_RNA)
where:
Base-Base interactions energy: -353.415
where: short stacking energy: -149.885
Base-Backbone interact. energy: -0.477
local terms energy: -177.862185
where:
bonds (distance) C4'-P energy: -33.836
bonds (distance) P-C4' energy: -43.895
flat angles C4'-P-C4' energy: -37.889
flat angles P-C4'-P energy: -29.338
tors. eta vs tors. theta energy: -32.905
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: 1, replica: 5
=====================================
Write number: 307
Temperature: 0.900000
Total energy: -826.953106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.953106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.391207 (E_RNA)
where:
Base-Base interactions energy: -577.677
where: short stacking energy: -234.732
Base-Backbone interact. energy: -1.404
local terms energy: -249.309372
where:
bonds (distance) C4'-P energy: -50.187
bonds (distance) P-C4' energy: -46.453
flat angles C4'-P-C4' energy: -55.239
flat angles P-C4'-P energy: -34.982
tors. eta vs tors. theta energy: -62.448
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: 2, replica: 4
=====================================
Write number: 307
Temperature: 0.964286
Total energy: -798.553224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.553224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.489955 (E_RNA)
where:
Base-Base interactions energy: -570.500
where: short stacking energy: -244.620
Base-Backbone interact. energy: 0.366
local terms energy: -230.356381
where:
bonds (distance) C4'-P energy: -40.316
bonds (distance) P-C4' energy: -45.487
flat angles C4'-P-C4' energy: -40.823
flat angles P-C4'-P energy: -40.854
tors. eta vs tors. theta energy: -62.877
Dist. restrs. and SS energy: 1.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 307
Temperature: 1.028571
Total energy: -737.593665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.593665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.675530 (E_RNA)
where:
Base-Base interactions energy: -522.855
where: short stacking energy: -212.280
Base-Backbone interact. energy: -2.008
local terms energy: -218.811726
where:
bonds (distance) C4'-P energy: -43.755
bonds (distance) P-C4' energy: -49.271
flat angles C4'-P-C4' energy: -47.270
flat angles P-C4'-P energy: -25.215
tors. eta vs tors. theta energy: -53.300
Dist. restrs. and SS energy: 6.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 307
Temperature: 1.092857
Total energy: -723.318766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.318766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.695470 (E_RNA)
where:
Base-Base interactions energy: -504.591
where: short stacking energy: -223.784
Base-Backbone interact. energy: -0.111
local terms energy: -219.993570
where:
bonds (distance) C4'-P energy: -38.628
bonds (distance) P-C4' energy: -34.229
flat angles C4'-P-C4' energy: -51.850
flat angles P-C4'-P energy: -34.511
tors. eta vs tors. theta energy: -60.775
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: 5, replica: 2
=====================================
Write number: 307
Temperature: 1.157143
Total energy: -623.467424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.467424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.380364 (E_RNA)
where:
Base-Base interactions energy: -417.201
where: short stacking energy: -191.231
Base-Backbone interact. energy: -0.240
local terms energy: -206.938689
where:
bonds (distance) C4'-P energy: -49.455
bonds (distance) P-C4' energy: -36.402
flat angles C4'-P-C4' energy: -49.131
flat angles P-C4'-P energy: -22.626
tors. eta vs tors. theta energy: -49.324
Dist. restrs. and SS energy: 0.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 307
Temperature: 1.221429
Total energy: -590.066209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.066209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.750027 (E_RNA)
where:
Base-Base interactions energy: -402.642
where: short stacking energy: -167.992
Base-Backbone interact. energy: -0.948
local terms energy: -187.159927
where:
bonds (distance) C4'-P energy: -34.115
bonds (distance) P-C4' energy: -38.694
flat angles C4'-P-C4' energy: -41.798
flat angles P-C4'-P energy: -27.565
tors. eta vs tors. theta energy: -44.987
Dist. restrs. and SS energy: 0.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 307
Temperature: 1.285714
Total energy: -544.276817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.276817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.000167 (E_RNA)
where:
Base-Base interactions energy: -393.718
where: short stacking energy: -166.193
Base-Backbone interact. energy: 4.146
local terms energy: -159.427683
where:
bonds (distance) C4'-P energy: -28.133
bonds (distance) P-C4' energy: -38.224
flat angles C4'-P-C4' energy: -38.131
flat angles P-C4'-P energy: -23.464
tors. eta vs tors. theta energy: -31.475
Dist. restrs. and SS energy: 4.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 307
Temperature: 1.350000
Total energy: -542.700133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.700133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.221697 (E_RNA)
where:
Base-Base interactions energy: -386.168
where: short stacking energy: -161.681
Base-Backbone interact. energy: -0.257
local terms energy: -157.796530
where:
bonds (distance) C4'-P energy: -38.487
bonds (distance) P-C4' energy: -42.433
flat angles C4'-P-C4' energy: -33.737
flat angles P-C4'-P energy: -16.350
tors. eta vs tors. theta energy: -26.789
Dist. restrs. and SS energy: 1.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 308
Temperature: 0.900000
Total energy: -829.281915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.281915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.575081 (E_RNA)
where:
Base-Base interactions energy: -576.578
where: short stacking energy: -239.584
Base-Backbone interact. energy: -1.816
local terms energy: -252.181318
where:
bonds (distance) C4'-P energy: -52.031
bonds (distance) P-C4' energy: -51.082
flat angles C4'-P-C4' energy: -48.964
flat angles P-C4'-P energy: -35.496
tors. eta vs tors. theta energy: -64.608
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: 2, replica: 5
=====================================
Write number: 308
Temperature: 0.964286
Total energy: -809.274719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.274719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.382399 (E_RNA)
where:
Base-Base interactions energy: -567.276
where: short stacking energy: -237.953
Base-Backbone interact. energy: -2.675
local terms energy: -240.431634
where:
bonds (distance) C4'-P energy: -45.468
bonds (distance) P-C4' energy: -44.881
flat angles C4'-P-C4' energy: -54.439
flat angles P-C4'-P energy: -28.392
tors. eta vs tors. theta energy: -67.252
Dist. restrs. and SS energy: 1.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 308
Temperature: 1.028571
Total energy: -743.578510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -743.578510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -747.195119 (E_RNA)
where:
Base-Base interactions energy: -517.724
where: short stacking energy: -215.590
Base-Backbone interact. energy: -1.280
local terms energy: -228.191306
where:
bonds (distance) C4'-P energy: -43.829
bonds (distance) P-C4' energy: -49.172
flat angles C4'-P-C4' energy: -42.155
flat angles P-C4'-P energy: -35.398
tors. eta vs tors. theta energy: -57.637
Dist. restrs. and SS energy: 3.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 308
Temperature: 1.092857
Total energy: -690.318932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.318932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.877999 (E_RNA)
where:
Base-Base interactions energy: -489.141
where: short stacking energy: -209.777
Base-Backbone interact. energy: 0.247
local terms energy: -201.984217
where:
bonds (distance) C4'-P energy: -28.709
bonds (distance) P-C4' energy: -51.061
flat angles C4'-P-C4' energy: -52.584
flat angles P-C4'-P energy: -27.499
tors. eta vs tors. theta energy: -42.130
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: 2
=====================================
Write number: 308
Temperature: 1.157143
Total energy: -635.834335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.834335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.413219 (E_RNA)
where:
Base-Base interactions energy: -437.318
where: short stacking energy: -201.145
Base-Backbone interact. energy: 1.019
local terms energy: -200.113551
where:
bonds (distance) C4'-P energy: -41.050
bonds (distance) P-C4' energy: -27.079
flat angles C4'-P-C4' energy: -42.576
flat angles P-C4'-P energy: -34.133
tors. eta vs tors. theta energy: -55.275
Dist. restrs. and SS energy: 0.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 308
Temperature: 1.221429
Total energy: -620.114742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.114742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.781155 (E_RNA)
where:
Base-Base interactions energy: -434.853
where: short stacking energy: -173.882
Base-Backbone interact. energy: -0.419
local terms energy: -185.509068
where:
bonds (distance) C4'-P energy: -41.079
bonds (distance) P-C4' energy: -36.833
flat angles C4'-P-C4' energy: -37.326
flat angles P-C4'-P energy: -21.121
tors. eta vs tors. theta energy: -49.150
Dist. restrs. and SS energy: 0.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 308
Temperature: 1.285714
Total energy: -571.968586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.968586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.747692 (E_RNA)
where:
Base-Base interactions energy: -394.631
where: short stacking energy: -173.703
Base-Backbone interact. energy: -0.767
local terms energy: -177.977215
where:
bonds (distance) C4'-P energy: -28.374
bonds (distance) P-C4' energy: -32.516
flat angles C4'-P-C4' energy: -42.711
flat angles P-C4'-P energy: -29.180
tors. eta vs tors. theta energy: -45.196
Dist. restrs. and SS energy: 0.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 308
Temperature: 1.350000
Total energy: -494.571973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.571973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.127232 (E_RNA)
where:
Base-Base interactions energy: -339.598
where: short stacking energy: -139.798
Base-Backbone interact. energy: -2.086
local terms energy: -154.443431
where:
bonds (distance) C4'-P energy: -31.814
bonds (distance) P-C4' energy: -35.920
flat angles C4'-P-C4' energy: -35.148
flat angles P-C4'-P energy: -23.855
tors. eta vs tors. theta energy: -27.708
Dist. restrs. and SS energy: 1.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 309
Temperature: 0.900000
Total energy: -820.495543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.495543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.123011 (E_RNA)
where:
Base-Base interactions energy: -571.752
where: short stacking energy: -238.333
Base-Backbone interact. energy: -2.219
local terms energy: -248.151705
where:
bonds (distance) C4'-P energy: -51.656
bonds (distance) P-C4' energy: -46.076
flat angles C4'-P-C4' energy: -48.806
flat angles P-C4'-P energy: -36.370
tors. eta vs tors. theta energy: -65.244
Dist. restrs. and SS energy: 1.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 309
Temperature: 0.964286
Total energy: -798.425968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.425968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.736832 (E_RNA)
where:
Base-Base interactions energy: -572.013
where: short stacking energy: -231.968
Base-Backbone interact. energy: -0.665
local terms energy: -227.059179
where:
bonds (distance) C4'-P energy: -41.991
bonds (distance) P-C4' energy: -48.706
flat angles C4'-P-C4' energy: -47.631
flat angles P-C4'-P energy: -33.745
tors. eta vs tors. theta energy: -54.987
Dist. restrs. and SS energy: 1.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 309
Temperature: 1.028571
Total energy: -752.228258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.228258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -754.781901 (E_RNA)
where:
Base-Base interactions energy: -533.696
where: short stacking energy: -221.554
Base-Backbone interact. energy: -0.573
local terms energy: -220.512655
where:
bonds (distance) C4'-P energy: -33.194
bonds (distance) P-C4' energy: -45.821
flat angles C4'-P-C4' energy: -50.067
flat angles P-C4'-P energy: -32.183
tors. eta vs tors. theta energy: -59.249
Dist. restrs. and SS energy: 2.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 309
Temperature: 1.092857
Total energy: -671.061328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.061328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.461060 (E_RNA)
where:
Base-Base interactions energy: -453.955
where: short stacking energy: -192.528
Base-Backbone interact. energy: -1.287
local terms energy: -216.219580
where:
bonds (distance) C4'-P energy: -37.424
bonds (distance) P-C4' energy: -49.622
flat angles C4'-P-C4' energy: -50.231
flat angles P-C4'-P energy: -28.512
tors. eta vs tors. theta energy: -50.430
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: 2
=====================================
Write number: 309
Temperature: 1.157143
Total energy: -671.200670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.200670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.398875 (E_RNA)
where:
Base-Base interactions energy: -449.598
where: short stacking energy: -206.735
Base-Backbone interact. energy: 0.727
local terms energy: -222.528630
where:
bonds (distance) C4'-P energy: -35.623
bonds (distance) P-C4' energy: -47.534
flat angles C4'-P-C4' energy: -44.632
flat angles P-C4'-P energy: -35.871
tors. eta vs tors. theta energy: -58.868
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: 6, replica: 7
=====================================
Write number: 309
Temperature: 1.221429
Total energy: -603.165702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.165702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.062942 (E_RNA)
where:
Base-Base interactions energy: -428.715
where: short stacking energy: -174.933
Base-Backbone interact. energy: 2.590
local terms energy: -177.937879
where:
bonds (distance) C4'-P energy: -35.229
bonds (distance) P-C4' energy: -40.797
flat angles C4'-P-C4' energy: -44.550
flat angles P-C4'-P energy: -24.306
tors. eta vs tors. theta energy: -33.055
Dist. restrs. and SS energy: 0.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 309
Temperature: 1.285714
Total energy: -574.508876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.508876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.764239 (E_RNA)
where:
Base-Base interactions energy: -402.919
where: short stacking energy: -167.488
Base-Backbone interact. energy: -0.043
local terms energy: -172.147013
where:
bonds (distance) C4'-P energy: -39.904
bonds (distance) P-C4' energy: -34.571
flat angles C4'-P-C4' energy: -32.534
flat angles P-C4'-P energy: -26.137
tors. eta vs tors. theta energy: -39.001
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 309
Temperature: 1.350000
Total energy: -524.264695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.264695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.299390 (E_RNA)
where:
Base-Base interactions energy: -373.487
where: short stacking energy: -144.065
Base-Backbone interact. energy: -0.799
local terms energy: -151.013970
where:
bonds (distance) C4'-P energy: -33.642
bonds (distance) P-C4' energy: -36.215
flat angles C4'-P-C4' energy: -36.346
flat angles P-C4'-P energy: -14.106
tors. eta vs tors. theta energy: -30.706
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: 1, replica: 5
=====================================
Write number: 310
Temperature: 0.900000
Total energy: -826.960404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.960404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.759519 (E_RNA)
where:
Base-Base interactions energy: -576.901
where: short stacking energy: -230.158
Base-Backbone interact. energy: -1.704
local terms energy: -249.154580
where:
bonds (distance) C4'-P energy: -43.569
bonds (distance) P-C4' energy: -51.711
flat angles C4'-P-C4' energy: -55.718
flat angles P-C4'-P energy: -38.306
tors. eta vs tors. theta energy: -59.849
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: 2, replica: 4
=====================================
Write number: 310
Temperature: 0.964286
Total energy: -801.374980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.374980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.243760 (E_RNA)
where:
Base-Base interactions energy: -561.026
where: short stacking energy: -232.598
Base-Backbone interact. energy: -1.881
local terms energy: -241.336746
where:
bonds (distance) C4'-P energy: -42.534
bonds (distance) P-C4' energy: -45.363
flat angles C4'-P-C4' energy: -52.103
flat angles P-C4'-P energy: -35.094
tors. eta vs tors. theta energy: -66.243
Dist. restrs. and SS energy: 2.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 310
Temperature: 1.028571
Total energy: -762.756244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.756244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.070388 (E_RNA)
where:
Base-Base interactions energy: -531.901
where: short stacking energy: -212.441
Base-Backbone interact. energy: -1.543
local terms energy: -231.625892
where:
bonds (distance) C4'-P energy: -41.242
bonds (distance) P-C4' energy: -53.587
flat angles C4'-P-C4' energy: -49.078
flat angles P-C4'-P energy: -33.775
tors. eta vs tors. theta energy: -53.943
Dist. restrs. and SS energy: 2.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 310
Temperature: 1.092857
Total energy: -665.670731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.670731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.951958 (E_RNA)
where:
Base-Base interactions energy: -458.314
where: short stacking energy: -193.432
Base-Backbone interact. energy: -0.516
local terms energy: -208.121614
where:
bonds (distance) C4'-P energy: -34.885
bonds (distance) P-C4' energy: -48.192
flat angles C4'-P-C4' energy: -44.554
flat angles P-C4'-P energy: -30.534
tors. eta vs tors. theta energy: -49.957
Dist. restrs. and SS energy: 1.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 310
Temperature: 1.157143
Total energy: -632.426688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.426688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.491407 (E_RNA)
where:
Base-Base interactions energy: -424.388
where: short stacking energy: -186.089
Base-Backbone interact. energy: -0.380
local terms energy: -208.723303
where:
bonds (distance) C4'-P energy: -39.550
bonds (distance) P-C4' energy: -44.042
flat angles C4'-P-C4' energy: -41.786
flat angles P-C4'-P energy: -24.905
tors. eta vs tors. theta energy: -58.440
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: 6, replica: 7
=====================================
Write number: 310
Temperature: 1.221429
Total energy: -589.857400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.857400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.335591 (E_RNA)
where:
Base-Base interactions energy: -402.729
where: short stacking energy: -165.045
Base-Backbone interact. energy: 0.623
local terms energy: -188.229978
where:
bonds (distance) C4'-P energy: -37.010
bonds (distance) P-C4' energy: -43.131
flat angles C4'-P-C4' energy: -41.107
flat angles P-C4'-P energy: -24.104
tors. eta vs tors. theta energy: -42.879
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: 7, replica: 1
=====================================
Write number: 310
Temperature: 1.285714
Total energy: -575.871986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.871986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.433984 (E_RNA)
where:
Base-Base interactions energy: -390.782
where: short stacking energy: -168.741
Base-Backbone interact. energy: 1.297
local terms energy: -186.949141
where:
bonds (distance) C4'-P energy: -34.650
bonds (distance) P-C4' energy: -41.971
flat angles C4'-P-C4' energy: -41.419
flat angles P-C4'-P energy: -25.015
tors. eta vs tors. theta energy: -43.894
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: 6
=====================================
Write number: 310
Temperature: 1.350000
Total energy: -506.532732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.532732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.073627 (E_RNA)
where:
Base-Base interactions energy: -338.006
where: short stacking energy: -128.778
Base-Backbone interact. energy: -0.228
local terms energy: -170.839655
where:
bonds (distance) C4'-P energy: -38.260
bonds (distance) P-C4' energy: -47.238
flat angles C4'-P-C4' energy: -38.884
flat angles P-C4'-P energy: -21.731
tors. eta vs tors. theta energy: -24.726
Dist. restrs. and SS energy: 2.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 311
Temperature: 0.900000
Total energy: -832.917027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.917027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.342965 (E_RNA)
where:
Base-Base interactions energy: -582.272
where: short stacking energy: -235.905
Base-Backbone interact. energy: -1.015
local terms energy: -251.055544
where:
bonds (distance) C4'-P energy: -48.417
bonds (distance) P-C4' energy: -49.620
flat angles C4'-P-C4' energy: -47.198
flat angles P-C4'-P energy: -38.614
tors. eta vs tors. theta energy: -67.207
Dist. restrs. and SS energy: 1.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 311
Temperature: 0.964286
Total energy: -786.674118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.674118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.837245 (E_RNA)
where:
Base-Base interactions energy: -539.524
where: short stacking energy: -230.938
Base-Backbone interact. energy: -2.486
local terms energy: -245.826539
where:
bonds (distance) C4'-P energy: -41.287
bonds (distance) P-C4' energy: -52.121
flat angles C4'-P-C4' energy: -56.388
flat angles P-C4'-P energy: -35.894
tors. eta vs tors. theta energy: -60.136
Dist. restrs. and SS energy: 1.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 311
Temperature: 1.028571
Total energy: -754.447133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.447133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.023852 (E_RNA)
where:
Base-Base interactions energy: -536.995
where: short stacking energy: -220.641
Base-Backbone interact. energy: 0.810
local terms energy: -220.838232
where:
bonds (distance) C4'-P energy: -35.132
bonds (distance) P-C4' energy: -44.956
flat angles C4'-P-C4' energy: -48.441
flat angles P-C4'-P energy: -33.102
tors. eta vs tors. theta energy: -59.207
Dist. restrs. and SS energy: 2.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 311
Temperature: 1.092857
Total energy: -680.699237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.699237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.300478 (E_RNA)
where:
Base-Base interactions energy: -471.420
where: short stacking energy: -200.552
Base-Backbone interact. energy: -1.016
local terms energy: -208.864494
where:
bonds (distance) C4'-P energy: -41.879
bonds (distance) P-C4' energy: -37.690
flat angles C4'-P-C4' energy: -48.884
flat angles P-C4'-P energy: -33.186
tors. eta vs tors. theta energy: -47.227
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 311
Temperature: 1.157143
Total energy: -640.541590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.541590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.466722 (E_RNA)
where:
Base-Base interactions energy: -443.167
where: short stacking energy: -199.194
Base-Backbone interact. energy: 0.519
local terms energy: -199.818703
where:
bonds (distance) C4'-P energy: -29.655
bonds (distance) P-C4' energy: -38.652
flat angles C4'-P-C4' energy: -48.659
flat angles P-C4'-P energy: -33.110
tors. eta vs tors. theta energy: -49.743
Dist. restrs. and SS energy: 1.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 311
Temperature: 1.221429
Total energy: -602.282048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.282048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.908958 (E_RNA)
where:
Base-Base interactions energy: -412.853
where: short stacking energy: -192.636
Base-Backbone interact. energy: 0.297
local terms energy: -190.353154
where:
bonds (distance) C4'-P energy: -41.570
bonds (distance) P-C4' energy: -36.979
flat angles C4'-P-C4' energy: -39.101
flat angles P-C4'-P energy: -25.724
tors. eta vs tors. theta energy: -46.980
Dist. restrs. and SS energy: 0.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 311
Temperature: 1.285714
Total energy: -551.718716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.718716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.753187 (E_RNA)
where:
Base-Base interactions energy: -364.561
where: short stacking energy: -154.238
Base-Backbone interact. energy: -0.209
local terms energy: -187.983973
where:
bonds (distance) C4'-P energy: -37.876
bonds (distance) P-C4' energy: -40.244
flat angles C4'-P-C4' energy: -38.760
flat angles P-C4'-P energy: -30.508
tors. eta vs tors. theta energy: -40.596
Dist. restrs. and SS energy: 1.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 311
Temperature: 1.350000
Total energy: -497.679542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.679542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.717447 (E_RNA)
where:
Base-Base interactions energy: -348.792
where: short stacking energy: -139.568
Base-Backbone interact. energy: 3.076
local terms energy: -157.000973
where:
bonds (distance) C4'-P energy: -34.968
bonds (distance) P-C4' energy: -31.925
flat angles C4'-P-C4' energy: -37.129
flat angles P-C4'-P energy: -26.378
tors. eta vs tors. theta energy: -26.602
Dist. restrs. and SS energy: 5.038 (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: 5
=====================================
Write number: 312
Temperature: 0.900000
Total energy: -830.205861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.205861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.914498 (E_RNA)
where:
Base-Base interactions energy: -579.458
where: short stacking energy: -235.572
Base-Backbone interact. energy: -1.557
local terms energy: -250.899580
where:
bonds (distance) C4'-P energy: -53.374
bonds (distance) P-C4' energy: -47.825
flat angles C4'-P-C4' energy: -56.486
flat angles P-C4'-P energy: -31.876
tors. eta vs tors. theta energy: -61.338
Dist. restrs. and SS energy: 1.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 312
Temperature: 0.964286
Total energy: -785.860587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.860587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.283872 (E_RNA)
where:
Base-Base interactions energy: -553.346
where: short stacking energy: -231.071
Base-Backbone interact. energy: -0.468
local terms energy: -233.470426
where:
bonds (distance) C4'-P energy: -40.864
bonds (distance) P-C4' energy: -44.123
flat angles C4'-P-C4' energy: -46.971
flat angles P-C4'-P energy: -39.670
tors. eta vs tors. theta energy: -61.844
Dist. restrs. and SS energy: 1.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 312
Temperature: 1.028571
Total energy: -746.575330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.575330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.639359 (E_RNA)
where:
Base-Base interactions energy: -535.925
where: short stacking energy: -218.431
Base-Backbone interact. energy: -2.590
local terms energy: -211.124548
where:
bonds (distance) C4'-P energy: -39.943
bonds (distance) P-C4' energy: -37.964
flat angles C4'-P-C4' energy: -52.490
flat angles P-C4'-P energy: -24.119
tors. eta vs tors. theta energy: -56.608
Dist. restrs. and SS energy: 3.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 312
Temperature: 1.092857
Total energy: -713.573603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.573603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.258146 (E_RNA)
where:
Base-Base interactions energy: -488.881
where: short stacking energy: -223.995
Base-Backbone interact. energy: -0.115
local terms energy: -225.261831
where:
bonds (distance) C4'-P energy: -49.529
bonds (distance) P-C4' energy: -38.966
flat angles C4'-P-C4' energy: -48.018
flat angles P-C4'-P energy: -25.263
tors. eta vs tors. theta energy: -63.486
Dist. restrs. and SS energy: 0.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 312
Temperature: 1.157143
Total energy: -648.922345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.922345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.525430 (E_RNA)
where:
Base-Base interactions energy: -434.309
where: short stacking energy: -204.112
Base-Backbone interact. energy: -0.172
local terms energy: -215.044018
where:
bonds (distance) C4'-P energy: -40.773
bonds (distance) P-C4' energy: -47.381
flat angles C4'-P-C4' energy: -37.655
flat angles P-C4'-P energy: -32.008
tors. eta vs tors. theta energy: -57.228
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 312
Temperature: 1.221429
Total energy: -618.000268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.000268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.583718 (E_RNA)
where:
Base-Base interactions energy: -418.707
where: short stacking energy: -188.893
Base-Backbone interact. energy: -0.918
local terms energy: -198.958742
where:
bonds (distance) C4'-P energy: -37.516
bonds (distance) P-C4' energy: -34.506
flat angles C4'-P-C4' energy: -45.567
flat angles P-C4'-P energy: -32.266
tors. eta vs tors. theta energy: -49.104
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: 7
=====================================
Write number: 312
Temperature: 1.285714
Total energy: -568.542493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.542493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.603705 (E_RNA)
where:
Base-Base interactions energy: -389.269
where: short stacking energy: -164.858
Base-Backbone interact. energy: 0.074
local terms energy: -180.408499
where:
bonds (distance) C4'-P energy: -33.401
bonds (distance) P-C4' energy: -36.890
flat angles C4'-P-C4' energy: -43.457
flat angles P-C4'-P energy: -32.858
tors. eta vs tors. theta energy: -33.802
Dist. restrs. and SS energy: 1.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 312
Temperature: 1.350000
Total energy: -509.070726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.070726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.840034 (E_RNA)
where:
Base-Base interactions energy: -351.427
where: short stacking energy: -145.050
Base-Backbone interact. energy: -1.916
local terms energy: -158.497347
where:
bonds (distance) C4'-P energy: -36.483
bonds (distance) P-C4' energy: -34.833
flat angles C4'-P-C4' energy: -30.120
flat angles P-C4'-P energy: -28.232
tors. eta vs tors. theta energy: -28.830
Dist. restrs. and SS energy: 2.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 313
Temperature: 0.900000
Total energy: -850.296816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.296816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.212479 (E_RNA)
where:
Base-Base interactions energy: -611.153
where: short stacking energy: -249.013
Base-Backbone interact. energy: -1.008
local terms energy: -241.050880
where:
bonds (distance) C4'-P energy: -48.267
bonds (distance) P-C4' energy: -39.267
flat angles C4'-P-C4' energy: -57.426
flat angles P-C4'-P energy: -28.506
tors. eta vs tors. theta energy: -67.586
Dist. restrs. and SS energy: 2.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 313
Temperature: 0.964286
Total energy: -787.216472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.216472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.897335 (E_RNA)
where:
Base-Base interactions energy: -554.905
where: short stacking energy: -225.064
Base-Backbone interact. energy: 0.668
local terms energy: -234.660931
where:
bonds (distance) C4'-P energy: -42.725
bonds (distance) P-C4' energy: -48.991
flat angles C4'-P-C4' energy: -44.389
flat angles P-C4'-P energy: -38.413
tors. eta vs tors. theta energy: -60.144
Dist. restrs. and SS energy: 1.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 313
Temperature: 1.028571
Total energy: -753.365797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.365797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.685338 (E_RNA)
where:
Base-Base interactions energy: -539.748
where: short stacking energy: -223.594
Base-Backbone interact. energy: 0.563
local terms energy: -216.500068
where:
bonds (distance) C4'-P energy: -38.324
bonds (distance) P-C4' energy: -45.655
flat angles C4'-P-C4' energy: -39.273
flat angles P-C4'-P energy: -31.872
tors. eta vs tors. theta energy: -61.376
Dist. restrs. and SS energy: 2.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 313
Temperature: 1.092857
Total energy: -703.917066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.917066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.320026 (E_RNA)
where:
Base-Base interactions energy: -490.022
where: short stacking energy: -199.481
Base-Backbone interact. energy: -0.172
local terms energy: -214.125482
where:
bonds (distance) C4'-P energy: -27.578
bonds (distance) P-C4' energy: -44.747
flat angles C4'-P-C4' energy: -49.584
flat angles P-C4'-P energy: -26.500
tors. eta vs tors. theta energy: -65.717
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: 5, replica: 2
=====================================
Write number: 313
Temperature: 1.157143
Total energy: -663.448521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.448521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.830616 (E_RNA)
where:
Base-Base interactions energy: -451.568
where: short stacking energy: -221.100
Base-Backbone interact. energy: -1.482
local terms energy: -210.780934
where:
bonds (distance) C4'-P energy: -42.296
bonds (distance) P-C4' energy: -50.626
flat angles C4'-P-C4' energy: -37.983
flat angles P-C4'-P energy: -28.257
tors. eta vs tors. theta energy: -51.619
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: 7
=====================================
Write number: 313
Temperature: 1.221429
Total energy: -575.571772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.571772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.682553 (E_RNA)
where:
Base-Base interactions energy: -395.821
where: short stacking energy: -172.964
Base-Backbone interact. energy: 2.368
local terms energy: -183.229866
where:
bonds (distance) C4'-P energy: -44.438
bonds (distance) P-C4' energy: -36.086
flat angles C4'-P-C4' energy: -37.113
flat angles P-C4'-P energy: -32.066
tors. eta vs tors. theta energy: -33.527
Dist. restrs. and SS energy: 1.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 313
Temperature: 1.285714
Total energy: -594.336325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.336325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.755114 (E_RNA)
where:
Base-Base interactions energy: -404.062
where: short stacking energy: -166.080
Base-Backbone interact. energy: -0.791
local terms energy: -189.901316
where:
bonds (distance) C4'-P energy: -34.858
bonds (distance) P-C4' energy: -44.769
flat angles C4'-P-C4' energy: -39.953
flat angles P-C4'-P energy: -31.740
tors. eta vs tors. theta energy: -38.581
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: 6
=====================================
Write number: 313
Temperature: 1.350000
Total energy: -537.160448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.160448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.092290 (E_RNA)
where:
Base-Base interactions energy: -355.982
where: short stacking energy: -156.702
Base-Backbone interact. energy: 0.938
local terms energy: -183.047940
where:
bonds (distance) C4'-P energy: -43.532
bonds (distance) P-C4' energy: -35.958
flat angles C4'-P-C4' energy: -41.502
flat angles P-C4'-P energy: -25.250
tors. eta vs tors. theta energy: -36.807
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: 5
=====================================
Write number: 314
Temperature: 0.900000
Total energy: -823.253954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.253954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.415899 (E_RNA)
where:
Base-Base interactions energy: -581.295
where: short stacking energy: -238.635
Base-Backbone interact. energy: -0.432
local terms energy: -242.688951
where:
bonds (distance) C4'-P energy: -46.320
bonds (distance) P-C4' energy: -46.258
flat angles C4'-P-C4' energy: -51.211
flat angles P-C4'-P energy: -34.775
tors. eta vs tors. theta energy: -64.125
Dist. restrs. and SS energy: 1.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 314
Temperature: 0.964286
Total energy: -783.232198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.232198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.552983 (E_RNA)
where:
Base-Base interactions energy: -537.547
where: short stacking energy: -234.954
Base-Backbone interact. energy: -0.164
local terms energy: -246.841991
where:
bonds (distance) C4'-P energy: -48.597
bonds (distance) P-C4' energy: -50.854
flat angles C4'-P-C4' energy: -49.580
flat angles P-C4'-P energy: -33.583
tors. eta vs tors. theta energy: -64.228
Dist. restrs. and SS energy: 1.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 314
Temperature: 1.028571
Total energy: -747.131061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.131061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.920682 (E_RNA)
where:
Base-Base interactions energy: -535.440
where: short stacking energy: -215.209
Base-Backbone interact. energy: 0.832
local terms energy: -214.313164
where:
bonds (distance) C4'-P energy: -42.916
bonds (distance) P-C4' energy: -39.703
flat angles C4'-P-C4' energy: -47.523
flat angles P-C4'-P energy: -30.374
tors. eta vs tors. theta energy: -53.797
Dist. restrs. and SS energy: 1.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 314
Temperature: 1.092857
Total energy: -704.760574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.760574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.185337 (E_RNA)
where:
Base-Base interactions energy: -482.259
where: short stacking energy: -206.351
Base-Backbone interact. energy: -0.323
local terms energy: -222.603150
where:
bonds (distance) C4'-P energy: -44.550
bonds (distance) P-C4' energy: -46.423
flat angles C4'-P-C4' energy: -35.451
flat angles P-C4'-P energy: -36.151
tors. eta vs tors. theta energy: -60.028
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: 2
=====================================
Write number: 314
Temperature: 1.157143
Total energy: -645.234919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.234919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.108122 (E_RNA)
where:
Base-Base interactions energy: -456.667
where: short stacking energy: -202.238
Base-Backbone interact. energy: -0.624
local terms energy: -188.817511
where:
bonds (distance) C4'-P energy: -42.796
bonds (distance) P-C4' energy: -27.827
flat angles C4'-P-C4' energy: -39.649
flat angles P-C4'-P energy: -25.189
tors. eta vs tors. theta energy: -53.357
Dist. restrs. and SS energy: 0.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 314
Temperature: 1.221429
Total energy: -596.341484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.341484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.483768 (E_RNA)
where:
Base-Base interactions energy: -405.201
where: short stacking energy: -161.410
Base-Backbone interact. energy: 0.006
local terms energy: -191.288617
where:
bonds (distance) C4'-P energy: -39.175
bonds (distance) P-C4' energy: -40.010
flat angles C4'-P-C4' energy: -41.964
flat angles P-C4'-P energy: -27.825
tors. eta vs tors. theta energy: -42.315
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: 314
Temperature: 1.285714
Total energy: -532.708084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.708084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.218723 (E_RNA)
where:
Base-Base interactions energy: -363.373
where: short stacking energy: -164.798
Base-Backbone interact. energy: -1.694
local terms energy: -175.150925
where:
bonds (distance) C4'-P energy: -25.795
bonds (distance) P-C4' energy: -38.346
flat angles C4'-P-C4' energy: -38.464
flat angles P-C4'-P energy: -34.953
tors. eta vs tors. theta energy: -37.593
Dist. restrs. and SS energy: 7.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 314
Temperature: 1.350000
Total energy: -520.840344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.840344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.461416 (E_RNA)
where:
Base-Base interactions energy: -362.098
where: short stacking energy: -142.770
Base-Backbone interact. energy: -2.238
local terms energy: -160.207196
where:
bonds (distance) C4'-P energy: -44.248
bonds (distance) P-C4' energy: -32.182
flat angles C4'-P-C4' energy: -39.478
flat angles P-C4'-P energy: -13.684
tors. eta vs tors. theta energy: -30.616
Dist. restrs. and SS energy: 0.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.081 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 315
Temperature: 0.900000
Total energy: -821.209169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.209169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.831644 (E_RNA)
where:
Base-Base interactions energy: -578.226
where: short stacking energy: -229.724
Base-Backbone interact. energy: -0.925
local terms energy: -243.681263
where:
bonds (distance) C4'-P energy: -46.090
bonds (distance) P-C4' energy: -51.739
flat angles C4'-P-C4' energy: -50.928
flat angles P-C4'-P energy: -35.153
tors. eta vs tors. theta energy: -59.772
Dist. restrs. and SS energy: 1.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 315
Temperature: 0.964286
Total energy: -816.061486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.061486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.108875 (E_RNA)
where:
Base-Base interactions energy: -580.619
where: short stacking energy: -244.991
Base-Backbone interact. energy: -2.190
local terms energy: -235.300397
where:
bonds (distance) C4'-P energy: -36.671
bonds (distance) P-C4' energy: -43.202
flat angles C4'-P-C4' energy: -48.974
flat angles P-C4'-P energy: -37.579
tors. eta vs tors. theta energy: -68.875
Dist. restrs. and SS energy: 2.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 315
Temperature: 1.028571
Total energy: -766.596868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -766.596868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.615911 (E_RNA)
where:
Base-Base interactions energy: -546.406
where: short stacking energy: -234.330
Base-Backbone interact. energy: -2.769
local terms energy: -219.441353
where:
bonds (distance) C4'-P energy: -40.722
bonds (distance) P-C4' energy: -36.678
flat angles C4'-P-C4' energy: -48.089
flat angles P-C4'-P energy: -34.316
tors. eta vs tors. theta energy: -59.636
Dist. restrs. and SS energy: 2.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 315
Temperature: 1.092857
Total energy: -679.463698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.463698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.090011 (E_RNA)
where:
Base-Base interactions energy: -457.775
where: short stacking energy: -194.435
Base-Backbone interact. energy: 2.581
local terms energy: -224.896597
where:
bonds (distance) C4'-P energy: -47.869
bonds (distance) P-C4' energy: -40.882
flat angles C4'-P-C4' energy: -49.040
flat angles P-C4'-P energy: -34.231
tors. eta vs tors. theta energy: -52.874
Dist. restrs. and SS energy: 0.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 315
Temperature: 1.157143
Total energy: -649.406457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.406457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.856841 (E_RNA)
where:
Base-Base interactions energy: -433.654
where: short stacking energy: -181.788
Base-Backbone interact. energy: -2.088
local terms energy: -214.115026
where:
bonds (distance) C4'-P energy: -39.035
bonds (distance) P-C4' energy: -47.921
flat angles C4'-P-C4' energy: -45.991
flat angles P-C4'-P energy: -30.303
tors. eta vs tors. theta energy: -50.866
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 315
Temperature: 1.221429
Total energy: -561.792850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.792850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.332970 (E_RNA)
where:
Base-Base interactions energy: -383.699
where: short stacking energy: -164.731
Base-Backbone interact. energy: -1.951
local terms energy: -176.683907
where:
bonds (distance) C4'-P energy: -33.119
bonds (distance) P-C4' energy: -40.821
flat angles C4'-P-C4' energy: -44.615
flat angles P-C4'-P energy: -19.742
tors. eta vs tors. theta energy: -38.387
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: 6
=====================================
Write number: 315
Temperature: 1.285714
Total energy: -575.442593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.442593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.255802 (E_RNA)
where:
Base-Base interactions energy: -395.875
where: short stacking energy: -179.392
Base-Backbone interact. energy: -0.012
local terms energy: -182.368796
where:
bonds (distance) C4'-P energy: -31.491
bonds (distance) P-C4' energy: -39.019
flat angles C4'-P-C4' energy: -40.924
flat angles P-C4'-P energy: -27.756
tors. eta vs tors. theta energy: -43.178
Dist. restrs. and SS energy: 2.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 315
Temperature: 1.350000
Total energy: -525.385560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.385560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.136931 (E_RNA)
where:
Base-Base interactions energy: -348.216
where: short stacking energy: -132.600
Base-Backbone interact. energy: -1.573
local terms energy: -176.348376
where:
bonds (distance) C4'-P energy: -39.046
bonds (distance) P-C4' energy: -37.889
flat angles C4'-P-C4' energy: -34.658
flat angles P-C4'-P energy: -29.873
tors. eta vs tors. theta energy: -34.882
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: 1, replica: 4
=====================================
Write number: 316
Temperature: 0.900000
Total energy: -846.662007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.662007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.990894 (E_RNA)
where:
Base-Base interactions energy: -592.443
where: short stacking energy: -250.228
Base-Backbone interact. energy: -0.155
local terms energy: -255.392568
where:
bonds (distance) C4'-P energy: -48.732
bonds (distance) P-C4' energy: -45.715
flat angles C4'-P-C4' energy: -60.904
flat angles P-C4'-P energy: -31.579
tors. eta vs tors. theta energy: -68.463
Dist. restrs. and SS energy: 1.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 316
Temperature: 0.964286
Total energy: -801.261014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.261014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.783569 (E_RNA)
where:
Base-Base interactions energy: -563.141
where: short stacking energy: -235.517
Base-Backbone interact. energy: -0.028
local terms energy: -240.614300
where:
bonds (distance) C4'-P energy: -47.869
bonds (distance) P-C4' energy: -46.616
flat angles C4'-P-C4' energy: -54.589
flat angles P-C4'-P energy: -31.086
tors. eta vs tors. theta energy: -60.454
Dist. restrs. and SS energy: 2.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 316
Temperature: 1.028571
Total energy: -779.529892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.529892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.743787 (E_RNA)
where:
Base-Base interactions energy: -543.781
where: short stacking energy: -225.356
Base-Backbone interact. energy: 1.825
local terms energy: -239.787472
where:
bonds (distance) C4'-P energy: -42.027
bonds (distance) P-C4' energy: -50.087
flat angles C4'-P-C4' energy: -50.862
flat angles P-C4'-P energy: -39.156
tors. eta vs tors. theta energy: -57.656
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: 4, replica: 8
=====================================
Write number: 316
Temperature: 1.092857
Total energy: -669.129376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.129376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.765746 (E_RNA)
where:
Base-Base interactions energy: -462.064
where: short stacking energy: -201.449
Base-Backbone interact. energy: 4.689
local terms energy: -212.390416
where:
bonds (distance) C4'-P energy: -45.479
bonds (distance) P-C4' energy: -37.473
flat angles C4'-P-C4' energy: -41.743
flat angles P-C4'-P energy: -34.370
tors. eta vs tors. theta energy: -53.325
Dist. restrs. and SS energy: 0.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 316
Temperature: 1.157143
Total energy: -654.281723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.281723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.017248 (E_RNA)
where:
Base-Base interactions energy: -446.095
where: short stacking energy: -204.145
Base-Backbone interact. energy: -0.649
local terms energy: -209.273188
where:
bonds (distance) C4'-P energy: -44.039
bonds (distance) P-C4' energy: -35.386
flat angles C4'-P-C4' energy: -47.048
flat angles P-C4'-P energy: -26.642
tors. eta vs tors. theta energy: -56.159
Dist. restrs. and SS energy: 1.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 316
Temperature: 1.221429
Total energy: -572.718449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.718449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.910332 (E_RNA)
where:
Base-Base interactions energy: -373.045
where: short stacking energy: -169.816
Base-Backbone interact. energy: 0.207
local terms energy: -201.071444
where:
bonds (distance) C4'-P energy: -37.754
bonds (distance) P-C4' energy: -48.851
flat angles C4'-P-C4' energy: -37.454
flat angles P-C4'-P energy: -31.186
tors. eta vs tors. theta energy: -45.826
Dist. restrs. and SS energy: 1.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 316
Temperature: 1.285714
Total energy: -547.709046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.709046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.628391 (E_RNA)
where:
Base-Base interactions energy: -377.117
where: short stacking energy: -157.200
Base-Backbone interact. energy: -0.053
local terms energy: -176.458725
where:
bonds (distance) C4'-P energy: -40.489
bonds (distance) P-C4' energy: -27.642
flat angles C4'-P-C4' energy: -50.197
flat angles P-C4'-P energy: -22.372
tors. eta vs tors. theta energy: -35.759
Dist. restrs. and SS energy: 5.919 (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: 1
=====================================
Write number: 316
Temperature: 1.350000
Total energy: -569.865518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.865518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.519227 (E_RNA)
where:
Base-Base interactions energy: -391.314
where: short stacking energy: -178.463
Base-Backbone interact. energy: -0.250
local terms energy: -179.955522
where:
bonds (distance) C4'-P energy: -39.830
bonds (distance) P-C4' energy: -35.461
flat angles C4'-P-C4' energy: -34.935
flat angles P-C4'-P energy: -23.619
tors. eta vs tors. theta energy: -46.111
Dist. restrs. and SS energy: 1.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 317
Temperature: 0.900000
Total energy: -814.992634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.992634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.072404 (E_RNA)
where:
Base-Base interactions energy: -580.468
where: short stacking energy: -232.768
Base-Backbone interact. energy: -0.032
local terms energy: -235.572682
where:
bonds (distance) C4'-P energy: -38.322
bonds (distance) P-C4' energy: -46.052
flat angles C4'-P-C4' energy: -50.635
flat angles P-C4'-P energy: -37.558
tors. eta vs tors. theta energy: -63.005
Dist. restrs. and SS energy: 1.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 317
Temperature: 0.964286
Total energy: -781.189047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.189047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.076242 (E_RNA)
where:
Base-Base interactions energy: -562.852
where: short stacking energy: -235.441
Base-Backbone interact. energy: -1.166
local terms energy: -220.057900
where:
bonds (distance) C4'-P energy: -40.727
bonds (distance) P-C4' energy: -46.565
flat angles C4'-P-C4' energy: -42.211
flat angles P-C4'-P energy: -31.159
tors. eta vs tors. theta energy: -59.396
Dist. restrs. and SS energy: 2.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 317
Temperature: 1.028571
Total energy: -802.379409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.379409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.386452 (E_RNA)
where:
Base-Base interactions energy: -564.523
where: short stacking energy: -220.158
Base-Backbone interact. energy: -0.641
local terms energy: -238.221682
where:
bonds (distance) C4'-P energy: -42.919
bonds (distance) P-C4' energy: -54.814
flat angles C4'-P-C4' energy: -46.724
flat angles P-C4'-P energy: -34.249
tors. eta vs tors. theta energy: -59.515
Dist. restrs. and SS energy: 1.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 317
Temperature: 1.092857
Total energy: -678.506645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.506645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.643694 (E_RNA)
where:
Base-Base interactions energy: -458.210
where: short stacking energy: -179.305
Base-Backbone interact. energy: -1.361
local terms energy: -219.071747
where:
bonds (distance) C4'-P energy: -40.961
bonds (distance) P-C4' energy: -41.114
flat angles C4'-P-C4' energy: -46.913
flat angles P-C4'-P energy: -39.056
tors. eta vs tors. theta energy: -51.028
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: 2
=====================================
Write number: 317
Temperature: 1.157143
Total energy: -661.307574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.307574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.776314 (E_RNA)
where:
Base-Base interactions energy: -449.817
where: short stacking energy: -218.371
Base-Backbone interact. energy: -0.501
local terms energy: -212.458454
where:
bonds (distance) C4'-P energy: -39.488
bonds (distance) P-C4' energy: -41.400
flat angles C4'-P-C4' energy: -49.334
flat angles P-C4'-P energy: -23.788
tors. eta vs tors. theta energy: -58.448
Dist. restrs. and SS energy: 1.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 317
Temperature: 1.221429
Total energy: -635.937611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.937611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.176224 (E_RNA)
where:
Base-Base interactions energy: -420.992
where: short stacking energy: -188.163
Base-Backbone interact. energy: -0.454
local terms energy: -215.730382
where:
bonds (distance) C4'-P energy: -44.734
bonds (distance) P-C4' energy: -44.527
flat angles C4'-P-C4' energy: -49.117
flat angles P-C4'-P energy: -19.695
tors. eta vs tors. theta energy: -57.657
Dist. restrs. and SS energy: 1.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 317
Temperature: 1.285714
Total energy: -549.082315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.082315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.541357 (E_RNA)
where:
Base-Base interactions energy: -387.933
where: short stacking energy: -157.817
Base-Backbone interact. energy: 0.354
local terms energy: -162.962440
where:
bonds (distance) C4'-P energy: -38.952
bonds (distance) P-C4' energy: -36.109
flat angles C4'-P-C4' energy: -35.121
flat angles P-C4'-P energy: -22.203
tors. eta vs tors. theta energy: -30.577
Dist. restrs. and SS energy: 1.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 317
Temperature: 1.350000
Total energy: -553.742960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.742960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.329646 (E_RNA)
where:
Base-Base interactions energy: -389.188
where: short stacking energy: -156.260
Base-Backbone interact. energy: -0.836
local terms energy: -165.305511
where:
bonds (distance) C4'-P energy: -40.237
bonds (distance) P-C4' energy: -36.647
flat angles C4'-P-C4' energy: -32.865
flat angles P-C4'-P energy: -20.233
tors. eta vs tors. theta energy: -35.324
Dist. restrs. and SS energy: 1.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 318
Temperature: 0.900000
Total energy: -827.615221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.615221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.551304 (E_RNA)
where:
Base-Base interactions energy: -587.639
where: short stacking energy: -234.563
Base-Backbone interact. energy: -0.783
local terms energy: -241.129971
where:
bonds (distance) C4'-P energy: -41.233
bonds (distance) P-C4' energy: -50.679
flat angles C4'-P-C4' energy: -46.055
flat angles P-C4'-P energy: -37.149
tors. eta vs tors. theta energy: -66.014
Dist. restrs. and SS energy: 1.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 318
Temperature: 0.964286
Total energy: -784.459432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.459432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.858472 (E_RNA)
where:
Base-Base interactions energy: -562.580
where: short stacking energy: -230.202
Base-Backbone interact. energy: -0.916
local terms energy: -224.362991
where:
bonds (distance) C4'-P energy: -41.849
bonds (distance) P-C4' energy: -47.975
flat angles C4'-P-C4' energy: -39.794
flat angles P-C4'-P energy: -32.396
tors. eta vs tors. theta energy: -62.348
Dist. restrs. and SS energy: 3.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 318
Temperature: 1.028571
Total energy: -790.626739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.626739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.271770 (E_RNA)
where:
Base-Base interactions energy: -564.659
where: short stacking energy: -229.372
Base-Backbone interact. energy: -0.364
local terms energy: -226.248836
where:
bonds (distance) C4'-P energy: -45.369
bonds (distance) P-C4' energy: -44.154
flat angles C4'-P-C4' energy: -50.943
flat angles P-C4'-P energy: -30.807
tors. eta vs tors. theta energy: -54.976
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: 4, replica: 8
=====================================
Write number: 318
Temperature: 1.092857
Total energy: -677.767323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.767323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.588689 (E_RNA)
where:
Base-Base interactions energy: -467.150
where: short stacking energy: -205.542
Base-Backbone interact. energy: 5.337
local terms energy: -217.774723
where:
bonds (distance) C4'-P energy: -45.068
bonds (distance) P-C4' energy: -40.494
flat angles C4'-P-C4' energy: -46.096
flat angles P-C4'-P energy: -30.884
tors. eta vs tors. theta energy: -55.233
Dist. restrs. and SS energy: 1.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 318
Temperature: 1.157143
Total energy: -648.873507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.873507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.407633 (E_RNA)
where:
Base-Base interactions energy: -431.532
where: short stacking energy: -217.602
Base-Backbone interact. energy: -0.862
local terms energy: -217.013792
where:
bonds (distance) C4'-P energy: -47.936
bonds (distance) P-C4' energy: -41.717
flat angles C4'-P-C4' energy: -41.340
flat angles P-C4'-P energy: -27.826
tors. eta vs tors. theta energy: -58.195
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 318
Temperature: 1.221429
Total energy: -632.112675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.112675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.588403 (E_RNA)
where:
Base-Base interactions energy: -442.293
where: short stacking energy: -206.778
Base-Backbone interact. energy: -0.443
local terms energy: -189.852669
where:
bonds (distance) C4'-P energy: -27.487
bonds (distance) P-C4' energy: -40.540
flat angles C4'-P-C4' energy: -44.777
flat angles P-C4'-P energy: -29.123
tors. eta vs tors. theta energy: -47.927
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: 7, replica: 1
=====================================
Write number: 318
Temperature: 1.285714
Total energy: -564.099053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.099053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.354040 (E_RNA)
where:
Base-Base interactions energy: -387.525
where: short stacking energy: -178.677
Base-Backbone interact. energy: -0.932
local terms energy: -176.896873
where:
bonds (distance) C4'-P energy: -36.444
bonds (distance) P-C4' energy: -35.182
flat angles C4'-P-C4' energy: -39.948
flat angles P-C4'-P energy: -24.980
tors. eta vs tors. theta energy: -40.343
Dist. restrs. and SS energy: 1.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 318
Temperature: 1.350000
Total energy: -520.030382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.030382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.357130 (E_RNA)
where:
Base-Base interactions energy: -354.009
where: short stacking energy: -139.167
Base-Backbone interact. energy: -0.830
local terms energy: -166.518175
where:
bonds (distance) C4'-P energy: -37.831
bonds (distance) P-C4' energy: -35.958
flat angles C4'-P-C4' energy: -40.703
flat angles P-C4'-P energy: -31.929
tors. eta vs tors. theta energy: -20.097
Dist. restrs. and SS energy: 1.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 319
Temperature: 0.900000
Total energy: -835.658415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.658415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.829247 (E_RNA)
where:
Base-Base interactions energy: -607.029
where: short stacking energy: -249.289
Base-Backbone interact. energy: -1.260
local terms energy: -229.539662
where:
bonds (distance) C4'-P energy: -34.450
bonds (distance) P-C4' energy: -49.844
flat angles C4'-P-C4' energy: -50.750
flat angles P-C4'-P energy: -31.817
tors. eta vs tors. theta energy: -62.679
Dist. restrs. and SS energy: 2.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 319
Temperature: 0.964286
Total energy: -802.706155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.706155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.084718 (E_RNA)
where:
Base-Base interactions energy: -574.010
where: short stacking energy: -235.796
Base-Backbone interact. energy: -2.169
local terms energy: -227.905740
where:
bonds (distance) C4'-P energy: -37.371
bonds (distance) P-C4' energy: -50.820
flat angles C4'-P-C4' energy: -51.927
flat angles P-C4'-P energy: -26.277
tors. eta vs tors. theta energy: -61.510
Dist. restrs. and SS energy: 1.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 319
Temperature: 1.028571
Total energy: -773.979331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.979331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.473833 (E_RNA)
where:
Base-Base interactions energy: -545.446
where: short stacking energy: -233.877
Base-Backbone interact. energy: -0.533
local terms energy: -232.494875
where:
bonds (distance) C4'-P energy: -46.702
bonds (distance) P-C4' energy: -44.871
flat angles C4'-P-C4' energy: -43.428
flat angles P-C4'-P energy: -37.131
tors. eta vs tors. theta energy: -60.363
Dist. restrs. and SS energy: 4.495 (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: 8
=====================================
Write number: 319
Temperature: 1.092857
Total energy: -700.514362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.514362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.536593 (E_RNA)
where:
Base-Base interactions energy: -475.055
where: short stacking energy: -203.027
Base-Backbone interact. energy: -0.034
local terms energy: -226.447728
where:
bonds (distance) C4'-P energy: -42.774
bonds (distance) P-C4' energy: -46.432
flat angles C4'-P-C4' energy: -51.512
flat angles P-C4'-P energy: -31.311
tors. eta vs tors. theta energy: -54.420
Dist. restrs. and SS energy: 1.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 319
Temperature: 1.157143
Total energy: -640.552184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.552184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.518606 (E_RNA)
where:
Base-Base interactions energy: -431.419
where: short stacking energy: -206.300
Base-Backbone interact. energy: -0.860
local terms energy: -209.240340
where:
bonds (distance) C4'-P energy: -37.006
bonds (distance) P-C4' energy: -41.214
flat angles C4'-P-C4' energy: -54.230
flat angles P-C4'-P energy: -20.694
tors. eta vs tors. theta energy: -56.097
Dist. restrs. and SS energy: 0.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 319
Temperature: 1.221429
Total energy: -627.943472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.943472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.373791 (E_RNA)
where:
Base-Base interactions energy: -412.865
where: short stacking energy: -195.588
Base-Backbone interact. energy: -0.200
local terms energy: -215.308962
where:
bonds (distance) C4'-P energy: -41.189
bonds (distance) P-C4' energy: -43.492
flat angles C4'-P-C4' energy: -46.643
flat angles P-C4'-P energy: -32.177
tors. eta vs tors. theta energy: -51.809
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: 1
=====================================
Write number: 319
Temperature: 1.285714
Total energy: -543.664500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.664500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.471609 (E_RNA)
where:
Base-Base interactions energy: -376.666
where: short stacking energy: -170.873
Base-Backbone interact. energy: -0.027
local terms energy: -169.778337
where:
bonds (distance) C4'-P energy: -30.498
bonds (distance) P-C4' energy: -41.940
flat angles C4'-P-C4' energy: -26.018
flat angles P-C4'-P energy: -27.883
tors. eta vs tors. theta energy: -43.440
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: 8, replica: 6
=====================================
Write number: 319
Temperature: 1.350000
Total energy: -543.415588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.415588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.900148 (E_RNA)
where:
Base-Base interactions energy: -374.899
where: short stacking energy: -176.434
Base-Backbone interact. energy: -1.220
local terms energy: -168.780852
where:
bonds (distance) C4'-P energy: -38.242
bonds (distance) P-C4' energy: -31.656
flat angles C4'-P-C4' energy: -29.195
flat angles P-C4'-P energy: -27.840
tors. eta vs tors. theta energy: -41.847
Dist. restrs. and SS energy: 1.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 320
Temperature: 0.900000
Total energy: -829.407704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.407704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.050611 (E_RNA)
where:
Base-Base interactions energy: -581.803
where: short stacking energy: -245.630
Base-Backbone interact. energy: -1.505
local terms energy: -247.742279
where:
bonds (distance) C4'-P energy: -45.409
bonds (distance) P-C4' energy: -51.266
flat angles C4'-P-C4' energy: -52.453
flat angles P-C4'-P energy: -33.827
tors. eta vs tors. theta energy: -64.786
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: 2, replica: 5
=====================================
Write number: 320
Temperature: 0.964286
Total energy: -802.333680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.333680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.588428 (E_RNA)
where:
Base-Base interactions energy: -570.933
where: short stacking energy: -240.141
Base-Backbone interact. energy: 1.184
local terms energy: -233.839456
where:
bonds (distance) C4'-P energy: -47.882
bonds (distance) P-C4' energy: -39.461
flat angles C4'-P-C4' energy: -48.183
flat angles P-C4'-P energy: -36.950
tors. eta vs tors. theta energy: -61.363
Dist. restrs. and SS energy: 1.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 320
Temperature: 1.028571
Total energy: -743.284042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -743.284042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -746.454136 (E_RNA)
where:
Base-Base interactions energy: -543.195
where: short stacking energy: -217.470
Base-Backbone interact. energy: 0.865
local terms energy: -204.124688
where:
bonds (distance) C4'-P energy: -39.902
bonds (distance) P-C4' energy: -36.942
flat angles C4'-P-C4' energy: -47.178
flat angles P-C4'-P energy: -25.143
tors. eta vs tors. theta energy: -54.959
Dist. restrs. and SS energy: 3.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 320
Temperature: 1.092857
Total energy: -718.478333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -718.478333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.875673 (E_RNA)
where:
Base-Base interactions energy: -501.144
where: short stacking energy: -219.753
Base-Backbone interact. energy: -0.922
local terms energy: -216.810025
where:
bonds (distance) C4'-P energy: -36.050
bonds (distance) P-C4' energy: -39.085
flat angles C4'-P-C4' energy: -50.470
flat angles P-C4'-P energy: -31.980
tors. eta vs tors. theta energy: -59.225
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: 7
=====================================
Write number: 320
Temperature: 1.157143
Total energy: -649.606437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.606437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.847129 (E_RNA)
where:
Base-Base interactions energy: -432.421
where: short stacking energy: -194.079
Base-Backbone interact. energy: 0.359
local terms energy: -218.785468
where:
bonds (distance) C4'-P energy: -37.820
bonds (distance) P-C4' energy: -44.748
flat angles C4'-P-C4' energy: -50.634
flat angles P-C4'-P energy: -32.943
tors. eta vs tors. theta energy: -52.641
Dist. restrs. and SS energy: 1.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 320
Temperature: 1.221429
Total energy: -609.983628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.983628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.875356 (E_RNA)
where:
Base-Base interactions energy: -410.268
where: short stacking energy: -187.590
Base-Backbone interact. energy: 0.069
local terms energy: -200.675940
where:
bonds (distance) C4'-P energy: -33.031
bonds (distance) P-C4' energy: -43.630
flat angles C4'-P-C4' energy: -42.435
flat angles P-C4'-P energy: -31.445
tors. eta vs tors. theta energy: -50.135
Dist. restrs. and SS energy: 0.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 320
Temperature: 1.285714
Total energy: -532.083582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.083582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.846709 (E_RNA)
where:
Base-Base interactions energy: -354.543
where: short stacking energy: -165.366
Base-Backbone interact. energy: 2.267
local terms energy: -181.571173
where:
bonds (distance) C4'-P energy: -31.123
bonds (distance) P-C4' energy: -39.708
flat angles C4'-P-C4' energy: -39.484
flat angles P-C4'-P energy: -28.679
tors. eta vs tors. theta energy: -42.578
Dist. restrs. and SS energy: 1.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 320
Temperature: 1.350000
Total energy: -521.411003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.411003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.969098 (E_RNA)
where:
Base-Base interactions energy: -386.918
where: short stacking energy: -167.551
Base-Backbone interact. energy: 0.909
local terms energy: -137.959364
where:
bonds (distance) C4'-P energy: -24.157
bonds (distance) P-C4' energy: -40.168
flat angles C4'-P-C4' energy: -11.194
flat angles P-C4'-P energy: -18.496
tors. eta vs tors. theta energy: -43.945
Dist. restrs. and SS energy: 2.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 321
Temperature: 0.900000
Total energy: -821.637125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.637125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.893033 (E_RNA)
where:
Base-Base interactions energy: -566.275
where: short stacking energy: -247.633
Base-Backbone interact. energy: -0.360
local terms energy: -256.258077
where:
bonds (distance) C4'-P energy: -55.560
bonds (distance) P-C4' energy: -38.598
flat angles C4'-P-C4' energy: -57.410
flat angles P-C4'-P energy: -37.498
tors. eta vs tors. theta energy: -67.192
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: 2, replica: 5
=====================================
Write number: 321
Temperature: 0.964286
Total energy: -805.722859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.722859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.100802 (E_RNA)
where:
Base-Base interactions energy: -587.984
where: short stacking energy: -232.676
Base-Backbone interact. energy: -2.478
local terms energy: -216.638263
where:
bonds (distance) C4'-P energy: -41.260
bonds (distance) P-C4' energy: -33.008
flat angles C4'-P-C4' energy: -43.941
flat angles P-C4'-P energy: -38.262
tors. eta vs tors. theta energy: -60.168
Dist. restrs. and SS energy: 1.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 321
Temperature: 1.028571
Total energy: -743.913463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -743.913463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -747.221415 (E_RNA)
where:
Base-Base interactions energy: -532.268
where: short stacking energy: -217.854
Base-Backbone interact. energy: 1.465
local terms energy: -216.418388
where:
bonds (distance) C4'-P energy: -33.443
bonds (distance) P-C4' energy: -46.274
flat angles C4'-P-C4' energy: -46.825
flat angles P-C4'-P energy: -31.290
tors. eta vs tors. theta energy: -58.587
Dist. restrs. and SS energy: 3.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 321
Temperature: 1.092857
Total energy: -707.403194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.403194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.582711 (E_RNA)
where:
Base-Base interactions energy: -493.566
where: short stacking energy: -219.311
Base-Backbone interact. energy: -1.532
local terms energy: -213.484810
where:
bonds (distance) C4'-P energy: -36.870
bonds (distance) P-C4' energy: -34.643
flat angles C4'-P-C4' energy: -46.965
flat angles P-C4'-P energy: -37.009
tors. eta vs tors. theta energy: -57.997
Dist. restrs. and SS energy: 1.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 321
Temperature: 1.157143
Total energy: -597.416639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.416639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.967992 (E_RNA)
where:
Base-Base interactions energy: -409.295
where: short stacking energy: -186.682
Base-Backbone interact. energy: -0.197
local terms energy: -188.475455
where:
bonds (distance) C4'-P energy: -35.311
bonds (distance) P-C4' energy: -39.846
flat angles C4'-P-C4' energy: -36.947
flat angles P-C4'-P energy: -33.194
tors. eta vs tors. theta energy: -43.178
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 321
Temperature: 1.221429
Total energy: -576.979269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.979269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.095071 (E_RNA)
where:
Base-Base interactions energy: -403.131
where: short stacking energy: -171.590
Base-Backbone interact. energy: -0.074
local terms energy: -176.890874
where:
bonds (distance) C4'-P energy: -42.447
bonds (distance) P-C4' energy: -28.363
flat angles C4'-P-C4' energy: -43.809
flat angles P-C4'-P energy: -20.255
tors. eta vs tors. theta energy: -42.017
Dist. restrs. and SS energy: 3.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 321
Temperature: 1.285714
Total energy: -583.264463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.264463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.270788 (E_RNA)
where:
Base-Base interactions energy: -404.003
where: short stacking energy: -167.613
Base-Backbone interact. energy: -0.414
local terms energy: -179.853862
where:
bonds (distance) C4'-P energy: -36.373
bonds (distance) P-C4' energy: -30.486
flat angles C4'-P-C4' energy: -47.583
flat angles P-C4'-P energy: -24.706
tors. eta vs tors. theta energy: -40.705
Dist. restrs. and SS energy: 1.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 321
Temperature: 1.350000
Total energy: -544.110496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.110496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.193212 (E_RNA)
where:
Base-Base interactions energy: -392.096
where: short stacking energy: -164.890
Base-Backbone interact. energy: 0.027
local terms energy: -154.124094
where:
bonds (distance) C4'-P energy: -25.727
bonds (distance) P-C4' energy: -36.121
flat angles C4'-P-C4' energy: -34.955
flat angles P-C4'-P energy: -22.945
tors. eta vs tors. theta energy: -34.376
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: 4
=====================================
Write number: 322
Temperature: 0.900000
Total energy: -830.762826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.762826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.502226 (E_RNA)
where:
Base-Base interactions energy: -589.314
where: short stacking energy: -251.033
Base-Backbone interact. energy: -0.403
local terms energy: -242.785186
where:
bonds (distance) C4'-P energy: -43.690
bonds (distance) P-C4' energy: -43.213
flat angles C4'-P-C4' energy: -53.209
flat angles P-C4'-P energy: -35.737
tors. eta vs tors. theta energy: -66.936
Dist. restrs. and SS energy: 1.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 322
Temperature: 0.964286
Total energy: -807.416036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.416036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.186158 (E_RNA)
where:
Base-Base interactions energy: -574.932
where: short stacking energy: -234.401
Base-Backbone interact. energy: -3.668
local terms energy: -230.585570
where:
bonds (distance) C4'-P energy: -47.394
bonds (distance) P-C4' energy: -40.687
flat angles C4'-P-C4' energy: -49.593
flat angles P-C4'-P energy: -31.255
tors. eta vs tors. theta energy: -61.657
Dist. restrs. and SS energy: 1.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 322
Temperature: 1.028571
Total energy: -748.025934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.025934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.135107 (E_RNA)
where:
Base-Base interactions energy: -537.193
where: short stacking energy: -224.457
Base-Backbone interact. energy: -0.751
local terms energy: -214.190426
where:
bonds (distance) C4'-P energy: -36.667
bonds (distance) P-C4' energy: -36.573
flat angles C4'-P-C4' energy: -50.627
flat angles P-C4'-P energy: -33.598
tors. eta vs tors. theta energy: -56.726
Dist. restrs. and SS energy: 4.109 (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: 8
=====================================
Write number: 322
Temperature: 1.092857
Total energy: -698.818905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.818905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.551403 (E_RNA)
where:
Base-Base interactions energy: -473.424
where: short stacking energy: -198.349
Base-Backbone interact. energy: -0.911
local terms energy: -225.217015
where:
bonds (distance) C4'-P energy: -44.903
bonds (distance) P-C4' energy: -47.447
flat angles C4'-P-C4' energy: -48.545
flat angles P-C4'-P energy: -30.488
tors. eta vs tors. theta energy: -53.834
Dist. restrs. and SS energy: 0.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 322
Temperature: 1.157143
Total energy: -597.957547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.957547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.341317 (E_RNA)
where:
Base-Base interactions energy: -401.232
where: short stacking energy: -182.913
Base-Backbone interact. energy: 0.353
local terms energy: -199.462762
where:
bonds (distance) C4'-P energy: -43.159
bonds (distance) P-C4' energy: -45.821
flat angles C4'-P-C4' energy: -39.674
flat angles P-C4'-P energy: -24.104
tors. eta vs tors. theta energy: -46.704
Dist. restrs. and SS energy: 2.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 322
Temperature: 1.221429
Total energy: -573.327187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.327187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.143434 (E_RNA)
where:
Base-Base interactions energy: -395.329
where: short stacking energy: -168.741
Base-Backbone interact. energy: -0.074
local terms energy: -179.740579
where:
bonds (distance) C4'-P energy: -26.340
bonds (distance) P-C4' energy: -43.618
flat angles C4'-P-C4' energy: -47.389
flat angles P-C4'-P energy: -24.187
tors. eta vs tors. theta energy: -38.206
Dist. restrs. and SS energy: 1.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 322
Temperature: 1.285714
Total energy: -586.376573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.376573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.765801 (E_RNA)
where:
Base-Base interactions energy: -402.649
where: short stacking energy: -177.329
Base-Backbone interact. energy: -0.299
local terms energy: -184.817929
where:
bonds (distance) C4'-P energy: -30.057
bonds (distance) P-C4' energy: -44.410
flat angles C4'-P-C4' energy: -40.458
flat angles P-C4'-P energy: -25.256
tors. eta vs tors. theta energy: -44.638
Dist. restrs. and SS energy: 1.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 322
Temperature: 1.350000
Total energy: -499.728957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.728957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.762282 (E_RNA)
where:
Base-Base interactions energy: -345.018
where: short stacking energy: -140.475
Base-Backbone interact. energy: -1.735
local terms energy: -156.010023
where:
bonds (distance) C4'-P energy: -36.282
bonds (distance) P-C4' energy: -30.979
flat angles C4'-P-C4' energy: -40.887
flat angles P-C4'-P energy: -21.307
tors. eta vs tors. theta energy: -26.555
Dist. restrs. and SS energy: 3.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 323
Temperature: 0.900000
Total energy: -821.612784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.612784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.572489 (E_RNA)
where:
Base-Base interactions energy: -564.710
where: short stacking energy: -257.939
Base-Backbone interact. energy: -0.629
local terms energy: -258.233289
where:
bonds (distance) C4'-P energy: -46.735
bonds (distance) P-C4' energy: -48.383
flat angles C4'-P-C4' energy: -52.881
flat angles P-C4'-P energy: -40.202
tors. eta vs tors. theta energy: -70.032
Dist. restrs. and SS energy: 1.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 323
Temperature: 0.964286
Total energy: -814.762323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.762323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.508296 (E_RNA)
where:
Base-Base interactions energy: -578.944
where: short stacking energy: -233.731
Base-Backbone interact. energy: -1.186
local terms energy: -236.377432
where:
bonds (distance) C4'-P energy: -34.334
bonds (distance) P-C4' energy: -44.162
flat angles C4'-P-C4' energy: -57.742
flat angles P-C4'-P energy: -34.864
tors. eta vs tors. theta energy: -65.275
Dist. restrs. and SS energy: 1.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 323
Temperature: 1.028571
Total energy: -751.865193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.865193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.625198 (E_RNA)
where:
Base-Base interactions energy: -529.293
where: short stacking energy: -227.391
Base-Backbone interact. energy: -2.394
local terms energy: -225.938488
where:
bonds (distance) C4'-P energy: -42.868
bonds (distance) P-C4' energy: -35.725
flat angles C4'-P-C4' energy: -52.361
flat angles P-C4'-P energy: -36.936
tors. eta vs tors. theta energy: -58.049
Dist. restrs. and SS energy: 5.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 323
Temperature: 1.092857
Total energy: -687.771378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.771378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.973697 (E_RNA)
where:
Base-Base interactions energy: -475.054
where: short stacking energy: -210.925
Base-Backbone interact. energy: 0.145
local terms energy: -214.064772
where:
bonds (distance) C4'-P energy: -43.417
bonds (distance) P-C4' energy: -38.301
flat angles C4'-P-C4' energy: -42.889
flat angles P-C4'-P energy: -32.869
tors. eta vs tors. theta energy: -56.590
Dist. restrs. and SS energy: 1.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 323
Temperature: 1.157143
Total energy: -650.262828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.262828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.298561 (E_RNA)
where:
Base-Base interactions energy: -459.862
where: short stacking energy: -215.224
Base-Backbone interact. energy: -0.635
local terms energy: -190.801407
where:
bonds (distance) C4'-P energy: -31.277
bonds (distance) P-C4' energy: -38.999
flat angles C4'-P-C4' energy: -44.946
flat angles P-C4'-P energy: -17.013
tors. eta vs tors. theta energy: -58.567
Dist. restrs. and SS energy: 1.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 323
Temperature: 1.221429
Total energy: -600.590728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.590728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.117968 (E_RNA)
where:
Base-Base interactions energy: -410.678
where: short stacking energy: -189.204
Base-Backbone interact. energy: -1.178
local terms energy: -189.261222
where:
bonds (distance) C4'-P energy: -39.571
bonds (distance) P-C4' energy: -39.177
flat angles C4'-P-C4' energy: -41.551
flat angles P-C4'-P energy: -25.512
tors. eta vs tors. theta energy: -43.449
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 323
Temperature: 1.285714
Total energy: -603.450520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.450520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.783111 (E_RNA)
where:
Base-Base interactions energy: -412.020
where: short stacking energy: -176.979
Base-Backbone interact. energy: -1.402
local terms energy: -191.361480
where:
bonds (distance) C4'-P energy: -34.367
bonds (distance) P-C4' energy: -43.742
flat angles C4'-P-C4' energy: -39.149
flat angles P-C4'-P energy: -33.696
tors. eta vs tors. theta energy: -40.407
Dist. restrs. and SS energy: 1.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 323
Temperature: 1.350000
Total energy: -517.215841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.215841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.036081 (E_RNA)
where:
Base-Base interactions energy: -356.696
where: short stacking energy: -147.036
Base-Backbone interact. energy: 0.689
local terms energy: -167.029769
where:
bonds (distance) C4'-P energy: -38.453
bonds (distance) P-C4' energy: -33.581
flat angles C4'-P-C4' energy: -35.466
flat angles P-C4'-P energy: -25.075
tors. eta vs tors. theta energy: -34.454
Dist. restrs. and SS energy: 5.820 (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: 5
=====================================
Write number: 324
Temperature: 0.900000
Total energy: -829.742842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.742842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.659298 (E_RNA)
where:
Base-Base interactions energy: -589.052
where: short stacking energy: -239.258
Base-Backbone interact. energy: -0.821
local terms energy: -240.785573
where:
bonds (distance) C4'-P energy: -47.479
bonds (distance) P-C4' energy: -43.204
flat angles C4'-P-C4' energy: -48.737
flat angles P-C4'-P energy: -36.701
tors. eta vs tors. theta energy: -64.665
Dist. restrs. and SS energy: 0.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 324
Temperature: 0.964286
Total energy: -810.307917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.307917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.808471 (E_RNA)
where:
Base-Base interactions energy: -563.380
where: short stacking energy: -244.507
Base-Backbone interact. energy: -0.416
local terms energy: -248.012411
where:
bonds (distance) C4'-P energy: -45.531
bonds (distance) P-C4' energy: -42.620
flat angles C4'-P-C4' energy: -56.544
flat angles P-C4'-P energy: -34.679
tors. eta vs tors. theta energy: -68.637
Dist. restrs. and SS energy: 1.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 324
Temperature: 1.028571
Total energy: -756.152305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.152305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.455417 (E_RNA)
where:
Base-Base interactions energy: -533.988
where: short stacking energy: -218.590
Base-Backbone interact. energy: -0.655
local terms energy: -224.812710
where:
bonds (distance) C4'-P energy: -45.303
bonds (distance) P-C4' energy: -46.452
flat angles C4'-P-C4' energy: -48.885
flat angles P-C4'-P energy: -27.818
tors. eta vs tors. theta energy: -56.355
Dist. restrs. and SS energy: 3.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 324
Temperature: 1.092857
Total energy: -696.438585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.438585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.412448 (E_RNA)
where:
Base-Base interactions energy: -470.082
where: short stacking energy: -220.780
Base-Backbone interact. energy: -0.334
local terms energy: -226.996261
where:
bonds (distance) C4'-P energy: -45.378
bonds (distance) P-C4' energy: -35.070
flat angles C4'-P-C4' energy: -54.532
flat angles P-C4'-P energy: -34.710
tors. eta vs tors. theta energy: -57.306
Dist. restrs. and SS energy: 0.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 324
Temperature: 1.157143
Total energy: -594.882894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.882894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.073331 (E_RNA)
where:
Base-Base interactions energy: -395.269
where: short stacking energy: -186.561
Base-Backbone interact. energy: -1.541
local terms energy: -199.262884
where:
bonds (distance) C4'-P energy: -38.264
bonds (distance) P-C4' energy: -40.636
flat angles C4'-P-C4' energy: -50.052
flat angles P-C4'-P energy: -28.333
tors. eta vs tors. theta energy: -41.977
Dist. restrs. and SS energy: 1.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 324
Temperature: 1.221429
Total energy: -627.451330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.451330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.603150 (E_RNA)
where:
Base-Base interactions energy: -414.848
where: short stacking energy: -186.554
Base-Backbone interact. energy: -0.430
local terms energy: -213.325240
where:
bonds (distance) C4'-P energy: -32.782
bonds (distance) P-C4' energy: -46.403
flat angles C4'-P-C4' energy: -50.132
flat angles P-C4'-P energy: -26.019
tors. eta vs tors. theta energy: -57.989
Dist. restrs. and SS energy: 1.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 324
Temperature: 1.285714
Total energy: -552.863551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.863551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.429701 (E_RNA)
where:
Base-Base interactions energy: -376.422
where: short stacking energy: -152.851
Base-Backbone interact. energy: -0.819
local terms energy: -176.187983
where:
bonds (distance) C4'-P energy: -33.061
bonds (distance) P-C4' energy: -40.365
flat angles C4'-P-C4' energy: -43.623
flat angles P-C4'-P energy: -27.922
tors. eta vs tors. theta energy: -31.218
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: 8, replica: 1
=====================================
Write number: 324
Temperature: 1.350000
Total energy: -489.070308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.070308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.355342 (E_RNA)
where:
Base-Base interactions energy: -325.654
where: short stacking energy: -125.932
Base-Backbone interact. energy: 1.667
local terms energy: -176.465656
where:
bonds (distance) C4'-P energy: -41.955
bonds (distance) P-C4' energy: -40.515
flat angles C4'-P-C4' energy: -38.548
flat angles P-C4'-P energy: -24.418
tors. eta vs tors. theta energy: -31.029
Dist. restrs. and SS energy: 9.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.098 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 325
Temperature: 0.900000
Total energy: -833.016619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.016619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.516803 (E_RNA)
where:
Base-Base interactions energy: -593.782
where: short stacking energy: -245.129
Base-Backbone interact. energy: -4.002
local terms energy: -236.733148
where:
bonds (distance) C4'-P energy: -48.776
bonds (distance) P-C4' energy: -47.194
flat angles C4'-P-C4' energy: -47.316
flat angles P-C4'-P energy: -32.785
tors. eta vs tors. theta energy: -60.662
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: 2, replica: 4
=====================================
Write number: 325
Temperature: 0.964286
Total energy: -810.600100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.600100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.720717 (E_RNA)
where:
Base-Base interactions energy: -567.042
where: short stacking energy: -245.614
Base-Backbone interact. energy: -2.256
local terms energy: -242.422879
where:
bonds (distance) C4'-P energy: -44.449
bonds (distance) P-C4' energy: -45.164
flat angles C4'-P-C4' energy: -51.152
flat angles P-C4'-P energy: -34.636
tors. eta vs tors. theta energy: -67.021
Dist. restrs. and SS energy: 1.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 325
Temperature: 1.028571
Total energy: -762.895941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.895941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.543375 (E_RNA)
where:
Base-Base interactions energy: -536.379
where: short stacking energy: -226.080
Base-Backbone interact. energy: -1.488
local terms energy: -229.676104
where:
bonds (distance) C4'-P energy: -42.405
bonds (distance) P-C4' energy: -45.909
flat angles C4'-P-C4' energy: -50.714
flat angles P-C4'-P energy: -33.213
tors. eta vs tors. theta energy: -57.436
Dist. restrs. and SS energy: 4.647 (S_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: 325
Temperature: 1.092857
Total energy: -730.627204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -730.627204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -731.613263 (E_RNA)
where:
Base-Base interactions energy: -506.116
where: short stacking energy: -234.264
Base-Backbone interact. energy: -0.943
local terms energy: -224.554073
where:
bonds (distance) C4'-P energy: -38.942
bonds (distance) P-C4' energy: -40.281
flat angles C4'-P-C4' energy: -52.206
flat angles P-C4'-P energy: -30.500
tors. eta vs tors. theta energy: -62.625
Dist. restrs. and SS energy: 0.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 325
Temperature: 1.157143
Total energy: -603.586746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.586746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.293432 (E_RNA)
where:
Base-Base interactions energy: -419.114
where: short stacking energy: -178.071
Base-Backbone interact. energy: -0.276
local terms energy: -184.902752
where:
bonds (distance) C4'-P energy: -36.658
bonds (distance) P-C4' energy: -38.789
flat angles C4'-P-C4' energy: -41.677
flat angles P-C4'-P energy: -27.285
tors. eta vs tors. theta energy: -40.494
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: 6, replica: 6
=====================================
Write number: 325
Temperature: 1.221429
Total energy: -602.484575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.484575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.926279 (E_RNA)
where:
Base-Base interactions energy: -418.975
where: short stacking energy: -191.583
Base-Backbone interact. energy: -1.640
local terms energy: -182.311285
where:
bonds (distance) C4'-P energy: -26.871
bonds (distance) P-C4' energy: -44.315
flat angles C4'-P-C4' energy: -36.059
flat angles P-C4'-P energy: -34.757
tors. eta vs tors. theta energy: -40.308
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: 7, replica: 7
=====================================
Write number: 325
Temperature: 1.285714
Total energy: -595.796634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.796634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.732187 (E_RNA)
where:
Base-Base interactions energy: -408.579
where: short stacking energy: -165.975
Base-Backbone interact. energy: -0.298
local terms energy: -187.854579
where:
bonds (distance) C4'-P energy: -39.637
bonds (distance) P-C4' energy: -42.223
flat angles C4'-P-C4' energy: -33.967
flat angles P-C4'-P energy: -33.163
tors. eta vs tors. theta energy: -38.865
Dist. restrs. and SS energy: 0.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 325
Temperature: 1.350000
Total energy: -489.195974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.195974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.173053 (E_RNA)
where:
Base-Base interactions energy: -335.674
where: short stacking energy: -141.575
Base-Backbone interact. energy: -1.351
local terms energy: -156.737596
where:
bonds (distance) C4'-P energy: -36.583
bonds (distance) P-C4' energy: -42.097
flat angles C4'-P-C4' energy: -40.287
flat angles P-C4'-P energy: -5.358
tors. eta vs tors. theta energy: -32.413
Dist. restrs. and SS energy: 3.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 326
Temperature: 0.900000
Total energy: -826.893001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.893001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.393689 (E_RNA)
where:
Base-Base interactions energy: -590.023
where: short stacking energy: -243.630
Base-Backbone interact. energy: -0.862
local terms energy: -237.509032
where:
bonds (distance) C4'-P energy: -46.071
bonds (distance) P-C4' energy: -47.094
flat angles C4'-P-C4' energy: -51.023
flat angles P-C4'-P energy: -34.628
tors. eta vs tors. theta energy: -58.694
Dist. restrs. and SS energy: 1.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 326
Temperature: 0.964286
Total energy: -816.841706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.841706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.824907 (E_RNA)
where:
Base-Base interactions energy: -573.580
where: short stacking energy: -249.784
Base-Backbone interact. energy: -0.414
local terms energy: -244.830805
where:
bonds (distance) C4'-P energy: -47.033
bonds (distance) P-C4' energy: -43.823
flat angles C4'-P-C4' energy: -52.450
flat angles P-C4'-P energy: -34.278
tors. eta vs tors. theta energy: -67.247
Dist. restrs. and SS energy: 1.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 326
Temperature: 1.028571
Total energy: -730.822072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -730.822072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -731.565364 (E_RNA)
where:
Base-Base interactions energy: -516.034
where: short stacking energy: -236.878
Base-Backbone interact. energy: -0.826
local terms energy: -214.705659
where:
bonds (distance) C4'-P energy: -41.631
bonds (distance) P-C4' energy: -39.317
flat angles C4'-P-C4' energy: -46.547
flat angles P-C4'-P energy: -26.893
tors. eta vs tors. theta energy: -60.318
Dist. restrs. and SS energy: 0.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 326
Temperature: 1.092857
Total energy: -726.052196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.052196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.438572 (E_RNA)
where:
Base-Base interactions energy: -512.045
where: short stacking energy: -213.794
Base-Backbone interact. energy: -0.132
local terms energy: -216.262169
where:
bonds (distance) C4'-P energy: -42.584
bonds (distance) P-C4' energy: -44.055
flat angles C4'-P-C4' energy: -40.524
flat angles P-C4'-P energy: -35.138
tors. eta vs tors. theta energy: -53.961
Dist. restrs. and SS energy: 2.386 (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: 6
=====================================
Write number: 326
Temperature: 1.157143
Total energy: -588.478403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.478403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.032588 (E_RNA)
where:
Base-Base interactions energy: -410.949
where: short stacking energy: -172.670
Base-Backbone interact. energy: -0.795
local terms energy: -177.289170
where:
bonds (distance) C4'-P energy: -40.361
bonds (distance) P-C4' energy: -41.355
flat angles C4'-P-C4' energy: -34.714
flat angles P-C4'-P energy: -31.221
tors. eta vs tors. theta energy: -29.639
Dist. restrs. and SS energy: 0.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 326
Temperature: 1.221429
Total energy: -587.645097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.645097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.951362 (E_RNA)
where:
Base-Base interactions energy: -410.503
where: short stacking energy: -169.854
Base-Backbone interact. energy: -1.382
local terms energy: -176.066275
where:
bonds (distance) C4'-P energy: -32.905
bonds (distance) P-C4' energy: -37.410
flat angles C4'-P-C4' energy: -46.252
flat angles P-C4'-P energy: -31.336
tors. eta vs tors. theta energy: -28.163
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: 7, replica: 7
=====================================
Write number: 326
Temperature: 1.285714
Total energy: -576.457444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.457444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.207341 (E_RNA)
where:
Base-Base interactions energy: -400.038
where: short stacking energy: -162.527
Base-Backbone interact. energy: -0.608
local terms energy: -176.561327
where:
bonds (distance) C4'-P energy: -37.871
bonds (distance) P-C4' energy: -35.703
flat angles C4'-P-C4' energy: -37.673
flat angles P-C4'-P energy: -26.750
tors. eta vs tors. theta energy: -38.564
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: 8, replica: 1
=====================================
Write number: 326
Temperature: 1.350000
Total energy: -470.053454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.053454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.698122 (E_RNA)
where:
Base-Base interactions energy: -320.346
where: short stacking energy: -127.884
Base-Backbone interact. energy: -0.920
local terms energy: -154.432912
where:
bonds (distance) C4'-P energy: -33.810
bonds (distance) P-C4' energy: -42.520
flat angles C4'-P-C4' energy: -41.352
flat angles P-C4'-P energy: -13.620
tors. eta vs tors. theta energy: -23.131
Dist. restrs. and SS energy: 5.645 (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: 5
=====================================
Write number: 327
Temperature: 0.900000
Total energy: -828.180519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.180519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.162074 (E_RNA)
where:
Base-Base interactions energy: -590.041
where: short stacking energy: -241.665
Base-Backbone interact. energy: -1.092
local terms energy: -239.029158
where:
bonds (distance) C4'-P energy: -41.150
bonds (distance) P-C4' energy: -43.484
flat angles C4'-P-C4' energy: -48.031
flat angles P-C4'-P energy: -41.556
tors. eta vs tors. theta energy: -64.808
Dist. restrs. and SS energy: 1.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 327
Temperature: 0.964286
Total energy: -814.281069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.281069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.610467 (E_RNA)
where:
Base-Base interactions energy: -580.032
where: short stacking energy: -237.917
Base-Backbone interact. energy: -1.481
local terms energy: -234.098114
where:
bonds (distance) C4'-P energy: -40.201
bonds (distance) P-C4' energy: -47.048
flat angles C4'-P-C4' energy: -51.992
flat angles P-C4'-P energy: -30.690
tors. eta vs tors. theta energy: -64.168
Dist. restrs. and SS energy: 1.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 327
Temperature: 1.028571
Total energy: -723.205328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.205328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -723.400290 (E_RNA)
where:
Base-Base interactions energy: -492.616
where: short stacking energy: -208.315
Base-Backbone interact. energy: -2.107
local terms energy: -228.677488
where:
bonds (distance) C4'-P energy: -40.915
bonds (distance) P-C4' energy: -49.209
flat angles C4'-P-C4' energy: -47.332
flat angles P-C4'-P energy: -35.237
tors. eta vs tors. theta energy: -55.985
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: 3
=====================================
Write number: 327
Temperature: 1.092857
Total energy: -716.896034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -716.896034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.430048 (E_RNA)
where:
Base-Base interactions energy: -515.185
where: short stacking energy: -216.596
Base-Backbone interact. energy: 0.829
local terms energy: -206.074418
where:
bonds (distance) C4'-P energy: -42.751
bonds (distance) P-C4' energy: -43.744
flat angles C4'-P-C4' energy: -40.737
flat angles P-C4'-P energy: -28.590
tors. eta vs tors. theta energy: -50.251
Dist. restrs. and SS energy: 3.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 327
Temperature: 1.157143
Total energy: -588.019919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.019919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.813154 (E_RNA)
where:
Base-Base interactions energy: -399.286
where: short stacking energy: -165.570
Base-Backbone interact. energy: -0.209
local terms energy: -189.317724
where:
bonds (distance) C4'-P energy: -42.985
bonds (distance) P-C4' energy: -48.047
flat angles C4'-P-C4' energy: -40.940
flat angles P-C4'-P energy: -20.695
tors. eta vs tors. theta energy: -36.651
Dist. restrs. and SS energy: 0.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 327
Temperature: 1.221429
Total energy: -592.878986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.878986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.435729 (E_RNA)
where:
Base-Base interactions energy: -420.502
where: short stacking energy: -172.960
Base-Backbone interact. energy: -0.874
local terms energy: -172.059950
where:
bonds (distance) C4'-P energy: -32.990
bonds (distance) P-C4' energy: -35.677
flat angles C4'-P-C4' energy: -44.191
flat angles P-C4'-P energy: -28.506
tors. eta vs tors. theta energy: -30.696
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: 7, replica: 7
=====================================
Write number: 327
Temperature: 1.285714
Total energy: -570.434987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.434987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.005914 (E_RNA)
where:
Base-Base interactions energy: -387.837
where: short stacking energy: -162.226
Base-Backbone interact. energy: -0.320
local terms energy: -182.848898
where:
bonds (distance) C4'-P energy: -33.888
bonds (distance) P-C4' energy: -42.302
flat angles C4'-P-C4' energy: -38.191
flat angles P-C4'-P energy: -30.029
tors. eta vs tors. theta energy: -38.439
Dist. restrs. and SS energy: 0.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 327
Temperature: 1.350000
Total energy: -521.127587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.127587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.352087 (E_RNA)
where:
Base-Base interactions energy: -355.068
where: short stacking energy: -153.738
Base-Backbone interact. energy: -0.286
local terms energy: -172.998100
where:
bonds (distance) C4'-P energy: -43.723
bonds (distance) P-C4' energy: -42.482
flat angles C4'-P-C4' energy: -35.715
flat angles P-C4'-P energy: -21.575
tors. eta vs tors. theta energy: -29.504
Dist. restrs. and SS energy: 7.224 (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: 4
=====================================
Write number: 328
Temperature: 0.900000
Total energy: -830.159806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.159806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.254931 (E_RNA)
where:
Base-Base interactions energy: -591.644
where: short stacking energy: -252.097
Base-Backbone interact. energy: 1.681
local terms energy: -242.292206
where:
bonds (distance) C4'-P energy: -44.958
bonds (distance) P-C4' energy: -43.987
flat angles C4'-P-C4' energy: -49.078
flat angles P-C4'-P energy: -33.922
tors. eta vs tors. theta energy: -70.347
Dist. restrs. and SS energy: 2.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 328
Temperature: 0.964286
Total energy: -796.429071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.429071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.078850 (E_RNA)
where:
Base-Base interactions energy: -574.808
where: short stacking energy: -233.362
Base-Backbone interact. energy: -1.182
local terms energy: -222.089270
where:
bonds (distance) C4'-P energy: -39.555
bonds (distance) P-C4' energy: -42.264
flat angles C4'-P-C4' energy: -48.433
flat angles P-C4'-P energy: -32.909
tors. eta vs tors. theta energy: -58.928
Dist. restrs. and SS energy: 1.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 328
Temperature: 1.028571
Total energy: -704.219440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.219440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.353683 (E_RNA)
where:
Base-Base interactions energy: -480.761
where: short stacking energy: -216.250
Base-Backbone interact. energy: -0.996
local terms energy: -223.596647
where:
bonds (distance) C4'-P energy: -39.329
bonds (distance) P-C4' energy: -48.692
flat angles C4'-P-C4' energy: -53.270
flat angles P-C4'-P energy: -21.123
tors. eta vs tors. theta energy: -61.183
Dist. restrs. and SS energy: 1.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 328
Temperature: 1.092857
Total energy: -716.006073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -716.006073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.870177 (E_RNA)
where:
Base-Base interactions energy: -504.591
where: short stacking energy: -208.651
Base-Backbone interact. energy: -1.863
local terms energy: -216.416588
where:
bonds (distance) C4'-P energy: -42.110
bonds (distance) P-C4' energy: -48.529
flat angles C4'-P-C4' energy: -44.865
flat angles P-C4'-P energy: -36.753
tors. eta vs tors. theta energy: -44.159
Dist. restrs. and SS energy: 6.864 (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: 6
=====================================
Write number: 328
Temperature: 1.157143
Total energy: -630.364876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.364876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.715313 (E_RNA)
where:
Base-Base interactions energy: -427.377
where: short stacking energy: -181.133
Base-Backbone interact. energy: 0.152
local terms energy: -203.490081
where:
bonds (distance) C4'-P energy: -41.527
bonds (distance) P-C4' energy: -37.120
flat angles C4'-P-C4' energy: -46.442
flat angles P-C4'-P energy: -38.127
tors. eta vs tors. theta energy: -40.274
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: 328
Temperature: 1.221429
Total energy: -591.602269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.602269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.007447 (E_RNA)
where:
Base-Base interactions energy: -395.628
where: short stacking energy: -163.545
Base-Backbone interact. energy: -0.758
local terms energy: -197.621757
where:
bonds (distance) C4'-P energy: -40.910
bonds (distance) P-C4' energy: -38.239
flat angles C4'-P-C4' energy: -42.487
flat angles P-C4'-P energy: -36.999
tors. eta vs tors. theta energy: -38.987
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: 7, replica: 7
=====================================
Write number: 328
Temperature: 1.285714
Total energy: -594.731623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.731623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.327254 (E_RNA)
where:
Base-Base interactions energy: -407.642
where: short stacking energy: -169.397
Base-Backbone interact. energy: -0.625
local terms energy: -188.060257
where:
bonds (distance) C4'-P energy: -39.354
bonds (distance) P-C4' energy: -51.663
flat angles C4'-P-C4' energy: -36.818
flat angles P-C4'-P energy: -23.550
tors. eta vs tors. theta energy: -36.676
Dist. restrs. and SS energy: 1.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 328
Temperature: 1.350000
Total energy: -513.926762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.926762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.723557 (E_RNA)
where:
Base-Base interactions energy: -356.020
where: short stacking energy: -141.851
Base-Backbone interact. energy: -0.659
local terms energy: -163.044494
where:
bonds (distance) C4'-P energy: -41.737
bonds (distance) P-C4' energy: -33.077
flat angles C4'-P-C4' energy: -36.585
flat angles P-C4'-P energy: -19.453
tors. eta vs tors. theta energy: -32.193
Dist. restrs. and SS energy: 5.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 329
Temperature: 0.900000
Total energy: -841.762938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.762938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.066490 (E_RNA)
where:
Base-Base interactions energy: -587.771
where: short stacking energy: -239.916
Base-Backbone interact. energy: -1.667
local terms energy: -253.628951
where:
bonds (distance) C4'-P energy: -50.341
bonds (distance) P-C4' energy: -49.964
flat angles C4'-P-C4' energy: -53.358
flat angles P-C4'-P energy: -31.729
tors. eta vs tors. theta energy: -68.238
Dist. restrs. and SS energy: 1.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 329
Temperature: 0.964286
Total energy: -809.285051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.285051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.554530 (E_RNA)
where:
Base-Base interactions energy: -575.010
where: short stacking energy: -241.296
Base-Backbone interact. energy: -0.358
local terms energy: -235.187008
where:
bonds (distance) C4'-P energy: -44.453
bonds (distance) P-C4' energy: -45.201
flat angles C4'-P-C4' energy: -53.351
flat angles P-C4'-P energy: -35.464
tors. eta vs tors. theta energy: -56.718
Dist. restrs. and SS energy: 1.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 329
Temperature: 1.028571
Total energy: -738.955561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.955561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -740.326749 (E_RNA)
where:
Base-Base interactions energy: -513.850
where: short stacking energy: -238.100
Base-Backbone interact. energy: -0.678
local terms energy: -225.798763
where:
bonds (distance) C4'-P energy: -32.649
bonds (distance) P-C4' energy: -49.791
flat angles C4'-P-C4' energy: -46.462
flat angles P-C4'-P energy: -36.314
tors. eta vs tors. theta energy: -60.583
Dist. restrs. and SS energy: 1.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 329
Temperature: 1.092857
Total energy: -705.425585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.425585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.983250 (E_RNA)
where:
Base-Base interactions energy: -492.947
where: short stacking energy: -202.287
Base-Backbone interact. energy: -0.568
local terms energy: -216.468270
where:
bonds (distance) C4'-P energy: -43.271
bonds (distance) P-C4' energy: -46.655
flat angles C4'-P-C4' energy: -48.310
flat angles P-C4'-P energy: -30.853
tors. eta vs tors. theta energy: -47.379
Dist. restrs. and SS energy: 4.558 (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: 6
=====================================
Write number: 329
Temperature: 1.157143
Total energy: -602.010592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.010592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.657782 (E_RNA)
where:
Base-Base interactions energy: -415.127
where: short stacking energy: -184.899
Base-Backbone interact. energy: -0.316
local terms energy: -188.214752
where:
bonds (distance) C4'-P energy: -41.718
bonds (distance) P-C4' energy: -42.139
flat angles C4'-P-C4' energy: -41.490
flat angles P-C4'-P energy: -29.319
tors. eta vs tors. theta energy: -33.549
Dist. restrs. and SS energy: 1.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 329
Temperature: 1.221429
Total energy: -581.687499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.687499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.042432 (E_RNA)
where:
Base-Base interactions energy: -391.004
where: short stacking energy: -167.586
Base-Backbone interact. energy: -0.575
local terms energy: -190.463924
where:
bonds (distance) C4'-P energy: -33.111
bonds (distance) P-C4' energy: -40.824
flat angles C4'-P-C4' energy: -38.568
flat angles P-C4'-P energy: -35.363
tors. eta vs tors. theta energy: -42.599
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 329
Temperature: 1.285714
Total energy: -579.136303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.136303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.483884 (E_RNA)
where:
Base-Base interactions energy: -413.047
where: short stacking energy: -177.655
Base-Backbone interact. energy: -0.681
local terms energy: -165.755574
where:
bonds (distance) C4'-P energy: -25.510
bonds (distance) P-C4' energy: -28.371
flat angles C4'-P-C4' energy: -43.194
flat angles P-C4'-P energy: -22.647
tors. eta vs tors. theta energy: -46.034
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: 8, replica: 1
=====================================
Write number: 329
Temperature: 1.350000
Total energy: -519.558257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.558257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.670648 (E_RNA)
where:
Base-Base interactions energy: -375.607
where: short stacking energy: -139.113
Base-Backbone interact. energy: -0.659
local terms energy: -148.419777
where:
bonds (distance) C4'-P energy: -34.728
bonds (distance) P-C4' energy: -25.404
flat angles C4'-P-C4' energy: -44.424
flat angles P-C4'-P energy: -14.197
tors. eta vs tors. theta energy: -29.667
Dist. restrs. and SS energy: 5.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 330
Temperature: 0.900000
Total energy: -837.560533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.560533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.954796 (E_RNA)
where:
Base-Base interactions energy: -592.722
where: short stacking energy: -235.874
Base-Backbone interact. energy: -0.139
local terms energy: -246.093904
where:
bonds (distance) C4'-P energy: -49.984
bonds (distance) P-C4' energy: -51.770
flat angles C4'-P-C4' energy: -51.733
flat angles P-C4'-P energy: -27.256
tors. eta vs tors. theta energy: -65.351
Dist. restrs. and SS energy: 1.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 330
Temperature: 0.964286
Total energy: -806.108162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.108162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.442075 (E_RNA)
where:
Base-Base interactions energy: -578.423
where: short stacking energy: -243.998
Base-Backbone interact. energy: -1.766
local terms energy: -227.253571
where:
bonds (distance) C4'-P energy: -46.383
bonds (distance) P-C4' energy: -37.479
flat angles C4'-P-C4' energy: -47.113
flat angles P-C4'-P energy: -31.988
tors. eta vs tors. theta energy: -64.291
Dist. restrs. and SS energy: 1.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 330
Temperature: 1.028571
Total energy: -734.223985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -734.223985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -735.382716 (E_RNA)
where:
Base-Base interactions energy: -514.021
where: short stacking energy: -226.989
Base-Backbone interact. energy: -0.551
local terms energy: -220.811258
where:
bonds (distance) C4'-P energy: -38.390
bonds (distance) P-C4' energy: -41.102
flat angles C4'-P-C4' energy: -51.300
flat angles P-C4'-P energy: -27.742
tors. eta vs tors. theta energy: -62.277
Dist. restrs. and SS energy: 1.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 330
Temperature: 1.092857
Total energy: -720.455728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.455728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -725.062554 (E_RNA)
where:
Base-Base interactions energy: -512.960
where: short stacking energy: -212.939
Base-Backbone interact. energy: -0.524
local terms energy: -211.578703
where:
bonds (distance) C4'-P energy: -40.562
bonds (distance) P-C4' energy: -48.517
flat angles C4'-P-C4' energy: -41.007
flat angles P-C4'-P energy: -29.272
tors. eta vs tors. theta energy: -52.221
Dist. restrs. and SS energy: 4.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 330
Temperature: 1.157143
Total energy: -648.061419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.061419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.354159 (E_RNA)
where:
Base-Base interactions energy: -460.997
where: short stacking energy: -192.324
Base-Backbone interact. energy: -0.324
local terms energy: -188.033021
where:
bonds (distance) C4'-P energy: -33.977
bonds (distance) P-C4' energy: -38.708
flat angles C4'-P-C4' energy: -45.603
flat angles P-C4'-P energy: -23.556
tors. eta vs tors. theta energy: -46.190
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: 6, replica: 6
=====================================
Write number: 330
Temperature: 1.221429
Total energy: -582.837059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.837059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.459133 (E_RNA)
where:
Base-Base interactions energy: -384.984
where: short stacking energy: -160.596
Base-Backbone interact. energy: -0.504
local terms energy: -197.971474
where:
bonds (distance) C4'-P energy: -36.141
bonds (distance) P-C4' energy: -42.720
flat angles C4'-P-C4' energy: -44.786
flat angles P-C4'-P energy: -29.491
tors. eta vs tors. theta energy: -44.833
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: 7, replica: 7
=====================================
Write number: 330
Temperature: 1.285714
Total energy: -565.436182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.436182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.522053 (E_RNA)
where:
Base-Base interactions energy: -390.678
where: short stacking energy: -169.217
Base-Backbone interact. energy: -0.349
local terms energy: -175.495345
where:
bonds (distance) C4'-P energy: -34.191
bonds (distance) P-C4' energy: -36.570
flat angles C4'-P-C4' energy: -46.142
flat angles P-C4'-P energy: -20.790
tors. eta vs tors. theta energy: -37.803
Dist. restrs. and SS energy: 1.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 330
Temperature: 1.350000
Total energy: -544.432387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.432387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.701061 (E_RNA)
where:
Base-Base interactions energy: -380.368
where: short stacking energy: -149.177
Base-Backbone interact. energy: -0.196
local terms energy: -165.136726
where:
bonds (distance) C4'-P energy: -32.316
bonds (distance) P-C4' energy: -28.657
flat angles C4'-P-C4' energy: -38.743
flat angles P-C4'-P energy: -29.733
tors. eta vs tors. theta energy: -35.688
Dist. restrs. and SS energy: 1.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 331
Temperature: 0.900000
Total energy: -805.523930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.523930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.027036 (E_RNA)
where:
Base-Base interactions energy: -564.884
where: short stacking energy: -243.583
Base-Backbone interact. energy: 0.657
local terms energy: -242.799455
where:
bonds (distance) C4'-P energy: -46.699
bonds (distance) P-C4' energy: -50.361
flat angles C4'-P-C4' energy: -53.549
flat angles P-C4'-P energy: -29.698
tors. eta vs tors. theta energy: -62.493
Dist. restrs. and SS energy: 1.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 331
Temperature: 0.964286
Total energy: -789.436909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.436909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.922095 (E_RNA)
where:
Base-Base interactions energy: -564.411
where: short stacking energy: -238.205
Base-Backbone interact. energy: -0.352
local terms energy: -227.159572
where:
bonds (distance) C4'-P energy: -53.576
bonds (distance) P-C4' energy: -35.615
flat angles C4'-P-C4' energy: -54.089
flat angles P-C4'-P energy: -25.748
tors. eta vs tors. theta energy: -58.132
Dist. restrs. and SS energy: 2.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 331
Temperature: 1.028571
Total energy: -751.965833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.965833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.166392 (E_RNA)
where:
Base-Base interactions energy: -515.421
where: short stacking energy: -210.129
Base-Backbone interact. energy: -0.398
local terms energy: -237.347005
where:
bonds (distance) C4'-P energy: -48.534
bonds (distance) P-C4' energy: -52.030
flat angles C4'-P-C4' energy: -42.368
flat angles P-C4'-P energy: -31.096
tors. eta vs tors. theta energy: -63.320
Dist. restrs. and SS energy: 1.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 331
Temperature: 1.092857
Total energy: -719.489430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.489430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -725.283884 (E_RNA)
where:
Base-Base interactions energy: -509.921
where: short stacking energy: -212.092
Base-Backbone interact. energy: -1.751
local terms energy: -213.612109
where:
bonds (distance) C4'-P energy: -32.236
bonds (distance) P-C4' energy: -54.092
flat angles C4'-P-C4' energy: -49.992
flat angles P-C4'-P energy: -24.992
tors. eta vs tors. theta energy: -52.299
Dist. restrs. and SS energy: 5.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 331
Temperature: 1.157143
Total energy: -644.464926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.464926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.083156 (E_RNA)
where:
Base-Base interactions energy: -457.811
where: short stacking energy: -198.972
Base-Backbone interact. energy: 0.930
local terms energy: -189.201400
where:
bonds (distance) C4'-P energy: -36.416
bonds (distance) P-C4' energy: -42.461
flat angles C4'-P-C4' energy: -41.074
flat angles P-C4'-P energy: -23.115
tors. eta vs tors. theta energy: -46.136
Dist. restrs. and SS energy: 1.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 331
Temperature: 1.221429
Total energy: -572.249366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.249366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.695793 (E_RNA)
where:
Base-Base interactions energy: -400.429
where: short stacking energy: -166.237
Base-Backbone interact. energy: 0.084
local terms energy: -172.350794
where:
bonds (distance) C4'-P energy: -39.459
bonds (distance) P-C4' energy: -35.681
flat angles C4'-P-C4' energy: -35.994
flat angles P-C4'-P energy: -23.355
tors. eta vs tors. theta energy: -37.861
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: 6
=====================================
Write number: 331
Temperature: 1.285714
Total energy: -563.796891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.796891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.561813 (E_RNA)
where:
Base-Base interactions energy: -393.372
where: short stacking energy: -176.557
Base-Backbone interact. energy: -1.959
local terms energy: -176.231156
where:
bonds (distance) C4'-P energy: -29.511
bonds (distance) P-C4' energy: -40.868
flat angles C4'-P-C4' energy: -39.817
flat angles P-C4'-P energy: -25.107
tors. eta vs tors. theta energy: -40.929
Dist. restrs. and SS energy: 7.765 (S_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: 331
Temperature: 1.350000
Total energy: -549.182643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.182643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.238463 (E_RNA)
where:
Base-Base interactions energy: -381.831
where: short stacking energy: -146.841
Base-Backbone interact. energy: 0.984
local terms energy: -169.391470
where:
bonds (distance) C4'-P energy: -36.964
bonds (distance) P-C4' energy: -39.056
flat angles C4'-P-C4' energy: -41.314
flat angles P-C4'-P energy: -16.057
tors. eta vs tors. theta energy: -36.000
Dist. restrs. and SS energy: 1.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 332
Temperature: 0.900000
Total energy: -801.993153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.993153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.841581 (E_RNA)
where:
Base-Base interactions energy: -578.875
where: short stacking energy: -230.084
Base-Backbone interact. energy: -1.745
local terms energy: -223.221098
where:
bonds (distance) C4'-P energy: -44.177
bonds (distance) P-C4' energy: -45.075
flat angles C4'-P-C4' energy: -44.784
flat angles P-C4'-P energy: -32.746
tors. eta vs tors. theta energy: -56.439
Dist. restrs. and SS energy: 1.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 332
Temperature: 0.964286
Total energy: -814.153847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.153847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.055474 (E_RNA)
where:
Base-Base interactions energy: -574.910
where: short stacking energy: -234.069
Base-Backbone interact. energy: 0.294
local terms energy: -241.439404
where:
bonds (distance) C4'-P energy: -45.189
bonds (distance) P-C4' energy: -43.674
flat angles C4'-P-C4' energy: -51.331
flat angles P-C4'-P energy: -34.147
tors. eta vs tors. theta energy: -67.099
Dist. restrs. and SS energy: 1.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 332
Temperature: 1.028571
Total energy: -753.128540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.128540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.510907 (E_RNA)
where:
Base-Base interactions energy: -516.062
where: short stacking energy: -226.476
Base-Backbone interact. energy: -1.040
local terms energy: -236.408953
where:
bonds (distance) C4'-P energy: -39.670
bonds (distance) P-C4' energy: -46.473
flat angles C4'-P-C4' energy: -51.981
flat angles P-C4'-P energy: -32.342
tors. eta vs tors. theta energy: -65.943
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: 3
=====================================
Write number: 332
Temperature: 1.092857
Total energy: -715.575879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.575879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -723.602768 (E_RNA)
where:
Base-Base interactions energy: -504.183
where: short stacking energy: -225.080
Base-Backbone interact. energy: 1.122
local terms energy: -220.541578
where:
bonds (distance) C4'-P energy: -42.440
bonds (distance) P-C4' energy: -36.670
flat angles C4'-P-C4' energy: -54.861
flat angles P-C4'-P energy: -34.911
tors. eta vs tors. theta energy: -51.660
Dist. restrs. and SS energy: 8.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 332
Temperature: 1.157143
Total energy: -653.138762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.138762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.073469 (E_RNA)
where:
Base-Base interactions energy: -476.987
where: short stacking energy: -190.509
Base-Backbone interact. energy: 0.919
local terms energy: -179.005068
where:
bonds (distance) C4'-P energy: -37.647
bonds (distance) P-C4' energy: -35.716
flat angles C4'-P-C4' energy: -41.759
flat angles P-C4'-P energy: -14.252
tors. eta vs tors. theta energy: -49.631
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: 6, replica: 7
=====================================
Write number: 332
Temperature: 1.221429
Total energy: -579.894759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.894759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.514327 (E_RNA)
where:
Base-Base interactions energy: -404.264
where: short stacking energy: -166.733
Base-Backbone interact. energy: -2.180
local terms energy: -174.070882
where:
bonds (distance) C4'-P energy: -41.244
bonds (distance) P-C4' energy: -38.572
flat angles C4'-P-C4' energy: -29.004
flat angles P-C4'-P energy: -27.328
tors. eta vs tors. theta energy: -37.923
Dist. restrs. and SS energy: 0.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 332
Temperature: 1.285714
Total energy: -556.606564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.606564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.358033 (E_RNA)
where:
Base-Base interactions energy: -380.854
where: short stacking energy: -152.516
Base-Backbone interact. energy: -1.491
local terms energy: -177.013448
where:
bonds (distance) C4'-P energy: -41.541
bonds (distance) P-C4' energy: -38.539
flat angles C4'-P-C4' energy: -41.782
flat angles P-C4'-P energy: -27.595
tors. eta vs tors. theta energy: -27.557
Dist. restrs. and SS energy: 2.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 332
Temperature: 1.350000
Total energy: -524.566275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.566275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.271494 (E_RNA)
where:
Base-Base interactions energy: -365.681
where: short stacking energy: -140.222
Base-Backbone interact. energy: -1.256
local terms energy: -158.335088
where:
bonds (distance) C4'-P energy: -40.018
bonds (distance) P-C4' energy: -36.783
flat angles C4'-P-C4' energy: -39.113
flat angles P-C4'-P energy: -18.553
tors. eta vs tors. theta energy: -23.868
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: 5
=====================================
Write number: 333
Temperature: 0.900000
Total energy: -811.916803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.916803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.315028 (E_RNA)
where:
Base-Base interactions energy: -571.593
where: short stacking energy: -223.311
Base-Backbone interact. energy: -1.167
local terms energy: -240.555089
where:
bonds (distance) C4'-P energy: -47.151
bonds (distance) P-C4' energy: -55.494
flat angles C4'-P-C4' energy: -48.937
flat angles P-C4'-P energy: -34.444
tors. eta vs tors. theta energy: -54.529
Dist. restrs. and SS energy: 1.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 333
Temperature: 0.964286
Total energy: -798.221334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.221334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.309154 (E_RNA)
where:
Base-Base interactions energy: -577.546
where: short stacking energy: -239.560
Base-Backbone interact. energy: 0.857
local terms energy: -222.619698
where:
bonds (distance) C4'-P energy: -43.279
bonds (distance) P-C4' energy: -50.436
flat angles C4'-P-C4' energy: -45.799
flat angles P-C4'-P energy: -22.147
tors. eta vs tors. theta energy: -60.958
Dist. restrs. and SS energy: 1.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 333
Temperature: 1.028571
Total energy: -746.328348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.328348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -746.944037 (E_RNA)
where:
Base-Base interactions energy: -531.093
where: short stacking energy: -226.598
Base-Backbone interact. energy: -0.850
local terms energy: -215.001190
where:
bonds (distance) C4'-P energy: -29.983
bonds (distance) P-C4' energy: -37.854
flat angles C4'-P-C4' energy: -48.171
flat angles P-C4'-P energy: -38.551
tors. eta vs tors. theta energy: -60.442
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: 4, replica: 3
=====================================
Write number: 333
Temperature: 1.092857
Total energy: -728.494872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.494872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.909562 (E_RNA)
where:
Base-Base interactions energy: -527.335
where: short stacking energy: -210.938
Base-Backbone interact. energy: 0.102
local terms energy: -206.676473
where:
bonds (distance) C4'-P energy: -43.718
bonds (distance) P-C4' energy: -44.578
flat angles C4'-P-C4' energy: -34.306
flat angles P-C4'-P energy: -31.116
tors. eta vs tors. theta energy: -52.959
Dist. restrs. and SS energy: 5.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 333
Temperature: 1.157143
Total energy: -656.226139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.226139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.303715 (E_RNA)
where:
Base-Base interactions energy: -489.066
where: short stacking energy: -203.002
Base-Backbone interact. energy: 0.756
local terms energy: -168.994145
where:
bonds (distance) C4'-P energy: -30.245
bonds (distance) P-C4' energy: -29.656
flat angles C4'-P-C4' energy: -40.358
flat angles P-C4'-P energy: -26.421
tors. eta vs tors. theta energy: -42.315
Dist. restrs. and SS energy: 1.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 333
Temperature: 1.221429
Total energy: -594.029562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.029562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.478267 (E_RNA)
where:
Base-Base interactions energy: -409.386
where: short stacking energy: -177.463
Base-Backbone interact. energy: 2.312
local terms energy: -188.404989
where:
bonds (distance) C4'-P energy: -42.752
bonds (distance) P-C4' energy: -51.106
flat angles C4'-P-C4' energy: -35.141
flat angles P-C4'-P energy: -23.359
tors. eta vs tors. theta energy: -36.047
Dist. restrs. and SS energy: 1.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 333
Temperature: 1.285714
Total energy: -582.870007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.870007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.178029 (E_RNA)
where:
Base-Base interactions energy: -404.728
where: short stacking energy: -163.839
Base-Backbone interact. energy: -0.641
local terms energy: -177.808282
where:
bonds (distance) C4'-P energy: -40.935
bonds (distance) P-C4' energy: -47.162
flat angles C4'-P-C4' energy: -29.845
flat angles P-C4'-P energy: -25.306
tors. eta vs tors. theta energy: -34.560
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: 333
Temperature: 1.350000
Total energy: -513.621546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.621546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.676665 (E_RNA)
where:
Base-Base interactions energy: -361.194
where: short stacking energy: -129.978
Base-Backbone interact. energy: 0.140
local terms energy: -153.622360
where:
bonds (distance) C4'-P energy: -38.837
bonds (distance) P-C4' energy: -38.081
flat angles C4'-P-C4' energy: -33.486
flat angles P-C4'-P energy: -15.587
tors. eta vs tors. theta energy: -27.631
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: 1, replica: 5
=====================================
Write number: 334
Temperature: 0.900000
Total energy: -841.016651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.016651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.352129 (E_RNA)
where:
Base-Base interactions energy: -594.337
where: short stacking energy: -255.791
Base-Backbone interact. energy: -2.389
local terms energy: -245.626833
where:
bonds (distance) C4'-P energy: -43.880
bonds (distance) P-C4' energy: -48.741
flat angles C4'-P-C4' energy: -49.348
flat angles P-C4'-P energy: -41.205
tors. eta vs tors. theta energy: -62.454
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: 2, replica: 4
=====================================
Write number: 334
Temperature: 0.964286
Total energy: -794.253354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.253354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.445684 (E_RNA)
where:
Base-Base interactions energy: -569.279
where: short stacking energy: -235.405
Base-Backbone interact. energy: -0.532
local terms energy: -226.634258
where:
bonds (distance) C4'-P energy: -34.596
bonds (distance) P-C4' energy: -51.696
flat angles C4'-P-C4' energy: -48.805
flat angles P-C4'-P energy: -27.254
tors. eta vs tors. theta energy: -64.283
Dist. restrs. and SS energy: 2.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 334
Temperature: 1.028571
Total energy: -747.567180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.567180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -747.877885 (E_RNA)
where:
Base-Base interactions energy: -525.170
where: short stacking energy: -223.984
Base-Backbone interact. energy: -1.269
local terms energy: -221.439349
where:
bonds (distance) C4'-P energy: -45.165
bonds (distance) P-C4' energy: -42.669
flat angles C4'-P-C4' energy: -48.476
flat angles P-C4'-P energy: -27.062
tors. eta vs tors. theta energy: -58.067
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 334
Temperature: 1.092857
Total energy: -675.047180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.047180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.514775 (E_RNA)
where:
Base-Base interactions energy: -474.001
where: short stacking energy: -211.255
Base-Backbone interact. energy: 0.030
local terms energy: -210.543913
where:
bonds (distance) C4'-P energy: -36.709
bonds (distance) P-C4' energy: -45.137
flat angles C4'-P-C4' energy: -48.418
flat angles P-C4'-P energy: -33.151
tors. eta vs tors. theta energy: -47.129
Dist. restrs. and SS energy: 9.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 334
Temperature: 1.157143
Total energy: -637.783368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.783368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.914954 (E_RNA)
where:
Base-Base interactions energy: -438.578
where: short stacking energy: -178.963
Base-Backbone interact. energy: -0.245
local terms energy: -201.092106
where:
bonds (distance) C4'-P energy: -42.524
bonds (distance) P-C4' energy: -37.877
flat angles C4'-P-C4' energy: -43.182
flat angles P-C4'-P energy: -34.487
tors. eta vs tors. theta energy: -43.022
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: 6, replica: 1
=====================================
Write number: 334
Temperature: 1.221429
Total energy: -580.764814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.764814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.272024 (E_RNA)
where:
Base-Base interactions energy: -405.653
where: short stacking energy: -161.434
Base-Backbone interact. energy: 0.581
local terms energy: -178.200071
where:
bonds (distance) C4'-P energy: -36.828
bonds (distance) P-C4' energy: -50.715
flat angles C4'-P-C4' energy: -33.321
flat angles P-C4'-P energy: -19.290
tors. eta vs tors. theta energy: -38.047
Dist. restrs. and SS energy: 2.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 334
Temperature: 1.285714
Total energy: -591.090372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.090372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.791842 (E_RNA)
where:
Base-Base interactions energy: -405.055
where: short stacking energy: -167.328
Base-Backbone interact. energy: 0.683
local terms energy: -188.419249
where:
bonds (distance) C4'-P energy: -35.183
bonds (distance) P-C4' energy: -37.977
flat angles C4'-P-C4' energy: -45.296
flat angles P-C4'-P energy: -25.272
tors. eta vs tors. theta energy: -44.691
Dist. restrs. and SS energy: 1.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 334
Temperature: 1.350000
Total energy: -536.828622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.828622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.176029 (E_RNA)
where:
Base-Base interactions energy: -367.041
where: short stacking energy: -144.136
Base-Backbone interact. energy: -0.793
local terms energy: -173.342487
where:
bonds (distance) C4'-P energy: -43.769
bonds (distance) P-C4' energy: -21.001
flat angles C4'-P-C4' energy: -46.621
flat angles P-C4'-P energy: -24.533
tors. eta vs tors. theta energy: -37.418
Dist. restrs. and SS energy: 4.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 335
Temperature: 0.900000
Total energy: -833.825818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.825818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.476312 (E_RNA)
where:
Base-Base interactions energy: -587.760
where: short stacking energy: -244.297
Base-Backbone interact. energy: -2.161
local terms energy: -245.555351
where:
bonds (distance) C4'-P energy: -45.281
bonds (distance) P-C4' energy: -44.108
flat angles C4'-P-C4' energy: -52.797
flat angles P-C4'-P energy: -37.759
tors. eta vs tors. theta energy: -65.610
Dist. restrs. and SS energy: 1.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 335
Temperature: 0.964286
Total energy: -804.862401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.862401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.957810 (E_RNA)
where:
Base-Base interactions energy: -566.796
where: short stacking energy: -236.162
Base-Backbone interact. energy: -1.881
local terms energy: -237.281710
where:
bonds (distance) C4'-P energy: -52.385
bonds (distance) P-C4' energy: -34.400
flat angles C4'-P-C4' energy: -47.209
flat angles P-C4'-P energy: -34.077
tors. eta vs tors. theta energy: -69.210
Dist. restrs. and SS energy: 1.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 335
Temperature: 1.028571
Total energy: -726.425783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.425783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -726.810320 (E_RNA)
where:
Base-Base interactions energy: -487.607
where: short stacking energy: -205.601
Base-Backbone interact. energy: -0.249
local terms energy: -238.954560
where:
bonds (distance) C4'-P energy: -49.335
bonds (distance) P-C4' energy: -46.068
flat angles C4'-P-C4' energy: -53.332
flat angles P-C4'-P energy: -32.824
tors. eta vs tors. theta energy: -57.397
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: 335
Temperature: 1.092857
Total energy: -683.934389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.934389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.131146 (E_RNA)
where:
Base-Base interactions energy: -496.256
where: short stacking energy: -213.131
Base-Backbone interact. energy: -0.288
local terms energy: -196.587827
where:
bonds (distance) C4'-P energy: -36.689
bonds (distance) P-C4' energy: -38.122
flat angles C4'-P-C4' energy: -42.275
flat angles P-C4'-P energy: -25.881
tors. eta vs tors. theta energy: -53.622
Dist. restrs. and SS energy: 9.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 335
Temperature: 1.157143
Total energy: -630.202831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.202831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.010659 (E_RNA)
where:
Base-Base interactions energy: -441.600
where: short stacking energy: -183.056
Base-Backbone interact. energy: 1.334
local terms energy: -191.745138
where:
bonds (distance) C4'-P energy: -39.477
bonds (distance) P-C4' energy: -28.517
flat angles C4'-P-C4' energy: -49.609
flat angles P-C4'-P energy: -26.377
tors. eta vs tors. theta energy: -47.764
Dist. restrs. and SS energy: 1.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 335
Temperature: 1.221429
Total energy: -604.210962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.210962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.679702 (E_RNA)
where:
Base-Base interactions energy: -412.621
where: short stacking energy: -180.071
Base-Backbone interact. energy: -1.974
local terms energy: -191.084079
where:
bonds (distance) C4'-P energy: -37.988
bonds (distance) P-C4' energy: -36.898
flat angles C4'-P-C4' energy: -46.945
flat angles P-C4'-P energy: -26.651
tors. eta vs tors. theta energy: -42.601
Dist. restrs. and SS energy: 1.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 335
Temperature: 1.285714
Total energy: -538.829099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.829099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.466747 (E_RNA)
where:
Base-Base interactions energy: -366.295
where: short stacking energy: -152.704
Base-Backbone interact. energy: -0.051
local terms energy: -175.120754
where:
bonds (distance) C4'-P energy: -45.870
bonds (distance) P-C4' energy: -36.525
flat angles C4'-P-C4' energy: -36.596
flat angles P-C4'-P energy: -22.551
tors. eta vs tors. theta energy: -33.579
Dist. restrs. and SS energy: 2.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 335
Temperature: 1.350000
Total energy: -567.272519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.272519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.550138 (E_RNA)
where:
Base-Base interactions energy: -377.852
where: short stacking energy: -150.515
Base-Backbone interact. energy: -0.294
local terms energy: -189.403788
where:
bonds (distance) C4'-P energy: -37.277
bonds (distance) P-C4' energy: -43.478
flat angles C4'-P-C4' energy: -44.995
flat angles P-C4'-P energy: -25.851
tors. eta vs tors. theta energy: -37.802
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: 1, replica: 5
=====================================
Write number: 336
Temperature: 0.900000
Total energy: -820.762055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.762055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.701458 (E_RNA)
where:
Base-Base interactions energy: -578.272
where: short stacking energy: -241.975
Base-Backbone interact. energy: -2.175
local terms energy: -242.254084
where:
bonds (distance) C4'-P energy: -51.266
bonds (distance) P-C4' energy: -47.556
flat angles C4'-P-C4' energy: -50.503
flat angles P-C4'-P energy: -31.538
tors. eta vs tors. theta energy: -61.391
Dist. restrs. and SS energy: 1.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 336
Temperature: 0.964286
Total energy: -800.379650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.379650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.969082 (E_RNA)
where:
Base-Base interactions energy: -571.071
where: short stacking energy: -243.197
Base-Backbone interact. energy: -0.898
local terms energy: -230.000362
where:
bonds (distance) C4'-P energy: -33.949
bonds (distance) P-C4' energy: -39.072
flat angles C4'-P-C4' energy: -57.910
flat angles P-C4'-P energy: -41.998
tors. eta vs tors. theta energy: -57.072
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: 3, replica: 8
=====================================
Write number: 336
Temperature: 1.028571
Total energy: -746.737278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.737278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -747.306276 (E_RNA)
where:
Base-Base interactions energy: -505.802
where: short stacking energy: -221.846
Base-Backbone interact. energy: 0.377
local terms energy: -241.881218
where:
bonds (distance) C4'-P energy: -43.860
bonds (distance) P-C4' energy: -51.225
flat angles C4'-P-C4' energy: -52.828
flat angles P-C4'-P energy: -35.604
tors. eta vs tors. theta energy: -58.366
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: 4, replica: 3
=====================================
Write number: 336
Temperature: 1.092857
Total energy: -695.709243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.709243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.653681 (E_RNA)
where:
Base-Base interactions energy: -490.457
where: short stacking energy: -210.868
Base-Backbone interact. energy: 4.628
local terms energy: -216.823720
where:
bonds (distance) C4'-P energy: -46.347
bonds (distance) P-C4' energy: -46.266
flat angles C4'-P-C4' energy: -44.083
flat angles P-C4'-P energy: -31.248
tors. eta vs tors. theta energy: -48.881
Dist. restrs. and SS energy: 6.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 336
Temperature: 1.157143
Total energy: -647.789235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.789235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.244250 (E_RNA)
where:
Base-Base interactions energy: -450.558
where: short stacking energy: -192.771
Base-Backbone interact. energy: -1.870
local terms energy: -196.816297
where:
bonds (distance) C4'-P energy: -36.430
bonds (distance) P-C4' energy: -44.393
flat angles C4'-P-C4' energy: -45.263
flat angles P-C4'-P energy: -25.755
tors. eta vs tors. theta energy: -44.976
Dist. restrs. and SS energy: 1.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 336
Temperature: 1.221429
Total energy: -639.703988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.703988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.404094 (E_RNA)
where:
Base-Base interactions energy: -463.033
where: short stacking energy: -188.992
Base-Backbone interact. energy: 2.286
local terms energy: -179.657171
where:
bonds (distance) C4'-P energy: -21.481
bonds (distance) P-C4' energy: -39.441
flat angles C4'-P-C4' energy: -44.583
flat angles P-C4'-P energy: -30.561
tors. eta vs tors. theta energy: -43.591
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: 7, replica: 1
=====================================
Write number: 336
Temperature: 1.285714
Total energy: -583.548599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.548599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.965023 (E_RNA)
where:
Base-Base interactions energy: -403.009
where: short stacking energy: -165.249
Base-Backbone interact. energy: -0.874
local terms energy: -183.081442
where:
bonds (distance) C4'-P energy: -39.863
bonds (distance) P-C4' energy: -48.601
flat angles C4'-P-C4' energy: -34.794
flat angles P-C4'-P energy: -17.251
tors. eta vs tors. theta energy: -42.573
Dist. restrs. and SS energy: 3.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 336
Temperature: 1.350000
Total energy: -554.007725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.007725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.888043 (E_RNA)
where:
Base-Base interactions energy: -389.691
where: short stacking energy: -160.934
Base-Backbone interact. energy: 3.103
local terms energy: -168.299969
where:
bonds (distance) C4'-P energy: -33.374
bonds (distance) P-C4' energy: -39.270
flat angles C4'-P-C4' energy: -32.266
flat angles P-C4'-P energy: -23.856
tors. eta vs tors. theta energy: -39.534
Dist. restrs. and SS energy: 0.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 337
Temperature: 0.900000
Total energy: -823.948640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.948640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.204457 (E_RNA)
where:
Base-Base interactions energy: -571.676
where: short stacking energy: -238.403
Base-Backbone interact. energy: -0.648
local terms energy: -252.880967
where:
bonds (distance) C4'-P energy: -49.736
bonds (distance) P-C4' energy: -53.857
flat angles C4'-P-C4' energy: -53.459
flat angles P-C4'-P energy: -32.445
tors. eta vs tors. theta energy: -63.384
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: 2, replica: 4
=====================================
Write number: 337
Temperature: 0.964286
Total energy: -817.834785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.834785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.440215 (E_RNA)
where:
Base-Base interactions energy: -566.134
where: short stacking energy: -237.642
Base-Backbone interact. energy: -1.097
local terms energy: -252.209892
where:
bonds (distance) C4'-P energy: -39.773
bonds (distance) P-C4' energy: -53.460
flat angles C4'-P-C4' energy: -54.068
flat angles P-C4'-P energy: -40.722
tors. eta vs tors. theta energy: -64.187
Dist. restrs. and SS energy: 1.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 337
Temperature: 1.028571
Total energy: -740.498919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -740.498919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -741.310547 (E_RNA)
where:
Base-Base interactions energy: -515.988
where: short stacking energy: -222.561
Base-Backbone interact. energy: 0.255
local terms energy: -225.577080
where:
bonds (distance) C4'-P energy: -43.699
bonds (distance) P-C4' energy: -41.740
flat angles C4'-P-C4' energy: -50.352
flat angles P-C4'-P energy: -33.755
tors. eta vs tors. theta energy: -56.031
Dist. restrs. and SS energy: 0.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 337
Temperature: 1.092857
Total energy: -662.687549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.687549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.694560 (E_RNA)
where:
Base-Base interactions energy: -458.857
where: short stacking energy: -194.070
Base-Backbone interact. energy: -1.870
local terms energy: -207.966885
where:
bonds (distance) C4'-P energy: -46.127
bonds (distance) P-C4' energy: -50.616
flat angles C4'-P-C4' energy: -42.495
flat angles P-C4'-P energy: -27.943
tors. eta vs tors. theta energy: -40.787
Dist. restrs. and SS energy: 6.007 (S_DIST_RNA)
chem. 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: 1.157143
Total energy: -627.500673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.500673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.874076 (E_RNA)
where:
Base-Base interactions energy: -433.078
where: short stacking energy: -187.591
Base-Backbone interact. energy: -0.687
local terms energy: -196.108974
where:
bonds (distance) C4'-P energy: -35.581
bonds (distance) P-C4' energy: -46.479
flat angles C4'-P-C4' energy: -49.720
flat angles P-C4'-P energy: -17.706
tors. eta vs tors. theta energy: -46.623
Dist. restrs. and SS energy: 2.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 337
Temperature: 1.221429
Total energy: -629.797929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.797929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.225729 (E_RNA)
where:
Base-Base interactions energy: -445.945
where: short stacking energy: -177.285
Base-Backbone interact. energy: -0.795
local terms energy: -183.486181
where:
bonds (distance) C4'-P energy: -33.756
bonds (distance) P-C4' energy: -46.495
flat angles C4'-P-C4' energy: -33.822
flat angles P-C4'-P energy: -24.841
tors. eta vs tors. theta energy: -44.573
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 337
Temperature: 1.285714
Total energy: -562.739349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.739349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.713227 (E_RNA)
where:
Base-Base interactions energy: -379.699
where: short stacking energy: -147.959
Base-Backbone interact. energy: -1.180
local terms energy: -182.834037
where:
bonds (distance) C4'-P energy: -45.833
bonds (distance) P-C4' energy: -37.366
flat angles C4'-P-C4' energy: -42.328
flat angles P-C4'-P energy: -22.810
tors. eta vs tors. theta energy: -34.496
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: 8, replica: 6
=====================================
Write number: 337
Temperature: 1.350000
Total energy: -542.141527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.141527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.221701 (E_RNA)
where:
Base-Base interactions energy: -367.539
where: short stacking energy: -166.033
Base-Backbone interact. energy: -0.223
local terms energy: -175.459106
where:
bonds (distance) C4'-P energy: -38.408
bonds (distance) P-C4' energy: -42.454
flat angles C4'-P-C4' energy: -31.494
flat angles P-C4'-P energy: -26.101
tors. eta vs tors. theta energy: -37.002
Dist. restrs. and SS energy: 1.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 338
Temperature: 0.900000
Total energy: -813.267222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.267222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.791863 (E_RNA)
where:
Base-Base interactions energy: -575.389
where: short stacking energy: -235.826
Base-Backbone interact. energy: -1.864
local terms energy: -237.538433
where:
bonds (distance) C4'-P energy: -48.340
bonds (distance) P-C4' energy: -44.718
flat angles C4'-P-C4' energy: -54.600
flat angles P-C4'-P energy: -34.968
tors. eta vs tors. theta energy: -54.912
Dist. restrs. and SS energy: 1.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 338
Temperature: 0.964286
Total energy: -795.846120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.846120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.313417 (E_RNA)
where:
Base-Base interactions energy: -550.838
where: short stacking energy: -230.531
Base-Backbone interact. energy: -0.358
local terms energy: -246.117246
where:
bonds (distance) C4'-P energy: -46.379
bonds (distance) P-C4' energy: -43.474
flat angles C4'-P-C4' energy: -57.615
flat angles P-C4'-P energy: -36.706
tors. eta vs tors. theta energy: -61.943
Dist. restrs. and SS energy: 1.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 338
Temperature: 1.028571
Total energy: -713.963367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.963367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.621056 (E_RNA)
where:
Base-Base interactions energy: -498.883
where: short stacking energy: -227.937
Base-Backbone interact. energy: -0.756
local terms energy: -214.981728
where:
bonds (distance) C4'-P energy: -41.976
bonds (distance) P-C4' energy: -32.178
flat angles C4'-P-C4' energy: -53.073
flat angles P-C4'-P energy: -27.589
tors. eta vs tors. theta energy: -60.166
Dist. restrs. and SS energy: 0.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 338
Temperature: 1.092857
Total energy: -698.749725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.749725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.195331 (E_RNA)
where:
Base-Base interactions energy: -501.396
where: short stacking energy: -215.772
Base-Backbone interact. energy: -0.559
local terms energy: -199.239823
where:
bonds (distance) C4'-P energy: -37.807
bonds (distance) P-C4' energy: -48.083
flat angles C4'-P-C4' energy: -42.785
flat angles P-C4'-P energy: -24.027
tors. eta vs tors. theta energy: -46.538
Dist. restrs. and SS energy: 2.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 338
Temperature: 1.157143
Total energy: -655.018510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.018510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.992804 (E_RNA)
where:
Base-Base interactions energy: -467.462
where: short stacking energy: -202.865
Base-Backbone interact. energy: -0.405
local terms energy: -188.126122
where:
bonds (distance) C4'-P energy: -34.596
bonds (distance) P-C4' energy: -33.450
flat angles C4'-P-C4' energy: -43.418
flat angles P-C4'-P energy: -27.588
tors. eta vs tors. theta energy: -49.075
Dist. restrs. and SS energy: 0.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 338
Temperature: 1.221429
Total energy: -588.103378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.103378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.282468 (E_RNA)
where:
Base-Base interactions energy: -414.644
where: short stacking energy: -164.969
Base-Backbone interact. energy: -0.435
local terms energy: -174.203403
where:
bonds (distance) C4'-P energy: -36.416
bonds (distance) P-C4' energy: -37.756
flat angles C4'-P-C4' energy: -33.598
flat angles P-C4'-P energy: -28.349
tors. eta vs tors. theta energy: -38.083
Dist. restrs. and SS energy: 1.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 338
Temperature: 1.285714
Total energy: -609.589506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.589506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.134498 (E_RNA)
where:
Base-Base interactions energy: -422.552
where: short stacking energy: -191.444
Base-Backbone interact. energy: -0.600
local terms energy: -186.982357
where:
bonds (distance) C4'-P energy: -23.685
bonds (distance) P-C4' energy: -45.655
flat angles C4'-P-C4' energy: -45.564
flat angles P-C4'-P energy: -26.403
tors. eta vs tors. theta energy: -45.674
Dist. restrs. and SS energy: 0.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 338
Temperature: 1.350000
Total energy: -548.585949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.585949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.053341 (E_RNA)
where:
Base-Base interactions energy: -381.861
where: short stacking energy: -147.830
Base-Backbone interact. energy: 6.326
local terms energy: -173.517879
where:
bonds (distance) C4'-P energy: -34.511
bonds (distance) P-C4' energy: -43.692
flat angles C4'-P-C4' energy: -33.860
flat angles P-C4'-P energy: -19.536
tors. eta vs tors. theta energy: -41.918
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: 4
=====================================
Write number: 339
Temperature: 0.900000
Total energy: -830.118270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.118270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.078636 (E_RNA)
where:
Base-Base interactions energy: -592.530
where: short stacking energy: -253.328
Base-Backbone interact. energy: -1.788
local terms energy: -236.760852
where:
bonds (distance) C4'-P energy: -44.028
bonds (distance) P-C4' energy: -50.895
flat angles C4'-P-C4' energy: -49.149
flat angles P-C4'-P energy: -28.543
tors. eta vs tors. theta energy: -64.146
Dist. restrs. and SS energy: 0.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 339
Temperature: 0.964286
Total energy: -788.422092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.422092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.569008 (E_RNA)
where:
Base-Base interactions energy: -554.116
where: short stacking energy: -228.936
Base-Backbone interact. energy: -0.467
local terms energy: -235.985747
where:
bonds (distance) C4'-P energy: -45.318
bonds (distance) P-C4' energy: -45.644
flat angles C4'-P-C4' energy: -51.363
flat angles P-C4'-P energy: -34.668
tors. eta vs tors. theta energy: -58.994
Dist. restrs. and SS energy: 2.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 339
Temperature: 1.028571
Total energy: -733.668556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -733.668556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -734.478581 (E_RNA)
where:
Base-Base interactions energy: -497.440
where: short stacking energy: -222.655
Base-Backbone interact. energy: -0.679
local terms energy: -236.359689
where:
bonds (distance) C4'-P energy: -41.987
bonds (distance) P-C4' energy: -54.134
flat angles C4'-P-C4' energy: -50.834
flat angles P-C4'-P energy: -30.240
tors. eta vs tors. theta energy: -59.165
Dist. restrs. and SS energy: 0.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 339
Temperature: 1.092857
Total energy: -718.052999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -718.052999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -723.587803 (E_RNA)
where:
Base-Base interactions energy: -498.368
where: short stacking energy: -210.386
Base-Backbone interact. energy: -1.509
local terms energy: -223.710276
where:
bonds (distance) C4'-P energy: -45.402
bonds (distance) P-C4' energy: -48.322
flat angles C4'-P-C4' energy: -48.577
flat angles P-C4'-P energy: -28.374
tors. eta vs tors. theta energy: -53.035
Dist. restrs. and SS energy: 5.535 (S_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: 339
Temperature: 1.157143
Total energy: -631.816542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.816542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.313698 (E_RNA)
where:
Base-Base interactions energy: -419.540
where: short stacking energy: -187.888
Base-Backbone interact. energy: -1.871
local terms energy: -210.901856
where:
bonds (distance) C4'-P energy: -45.295
bonds (distance) P-C4' energy: -43.765
flat angles C4'-P-C4' energy: -49.013
flat angles P-C4'-P energy: -28.360
tors. eta vs tors. theta energy: -44.468
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: 6, replica: 2
=====================================
Write number: 339
Temperature: 1.221429
Total energy: -611.844527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.844527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.310866 (E_RNA)
where:
Base-Base interactions energy: -408.175
where: short stacking energy: -175.319
Base-Backbone interact. energy: -1.208
local terms energy: -203.927888
where:
bonds (distance) C4'-P energy: -39.527
bonds (distance) P-C4' energy: -46.606
flat angles C4'-P-C4' energy: -47.470
flat angles P-C4'-P energy: -22.736
tors. eta vs tors. theta energy: -47.589
Dist. restrs. and SS energy: 1.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 339
Temperature: 1.285714
Total energy: -615.727197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.727197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.186610 (E_RNA)
where:
Base-Base interactions energy: -403.106
where: short stacking energy: -170.377
Base-Backbone interact. energy: -0.888
local terms energy: -212.192498
where:
bonds (distance) C4'-P energy: -39.151
bonds (distance) P-C4' energy: -45.581
flat angles C4'-P-C4' energy: -44.525
flat angles P-C4'-P energy: -38.180
tors. eta vs tors. theta energy: -44.756
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: 8, replica: 1
=====================================
Write number: 339
Temperature: 1.350000
Total energy: -535.691678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.691678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.633011 (E_RNA)
where:
Base-Base interactions energy: -376.164
where: short stacking energy: -151.160
Base-Backbone interact. energy: -1.519
local terms energy: -158.949727
where:
bonds (distance) C4'-P energy: -41.620
bonds (distance) P-C4' energy: -31.851
flat angles C4'-P-C4' energy: -40.492
flat angles P-C4'-P energy: -15.840
tors. eta vs tors. theta energy: -29.147
Dist. restrs. and SS energy: 0.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 340
Temperature: 0.900000
Total energy: -821.344825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.344825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.557818 (E_RNA)
where:
Base-Base interactions energy: -580.294
where: short stacking energy: -240.197
Base-Backbone interact. energy: -1.182
local terms energy: -241.081741
where:
bonds (distance) C4'-P energy: -41.623
bonds (distance) P-C4' energy: -50.373
flat angles C4'-P-C4' energy: -51.581
flat angles P-C4'-P energy: -37.561
tors. eta vs tors. theta energy: -59.943
Dist. restrs. and SS energy: 1.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 340
Temperature: 0.964286
Total energy: -793.424549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.424549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.495315 (E_RNA)
where:
Base-Base interactions energy: -566.324
where: short stacking energy: -221.942
Base-Backbone interact. energy: -0.269
local terms energy: -227.902595
where:
bonds (distance) C4'-P energy: -41.651
bonds (distance) P-C4' energy: -44.256
flat angles C4'-P-C4' energy: -52.194
flat angles P-C4'-P energy: -32.635
tors. eta vs tors. theta energy: -57.167
Dist. restrs. and SS energy: 1.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 340
Temperature: 1.028571
Total energy: -755.143425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.143425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.473133 (E_RNA)
where:
Base-Base interactions energy: -520.691
where: short stacking energy: -232.490
Base-Backbone interact. energy: -1.139
local terms energy: -233.642521
where:
bonds (distance) C4'-P energy: -40.107
bonds (distance) P-C4' energy: -44.007
flat angles C4'-P-C4' energy: -51.796
flat angles P-C4'-P energy: -34.218
tors. eta vs tors. theta energy: -63.515
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 340
Temperature: 1.092857
Total energy: -711.231009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.231009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -717.577743 (E_RNA)
where:
Base-Base interactions energy: -489.350
where: short stacking energy: -205.836
Base-Backbone interact. energy: -2.415
local terms energy: -225.812234
where:
bonds (distance) C4'-P energy: -42.952
bonds (distance) P-C4' energy: -47.978
flat angles C4'-P-C4' energy: -53.011
flat angles P-C4'-P energy: -29.598
tors. eta vs tors. theta energy: -52.272
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: 5, replica: 7
=====================================
Write number: 340
Temperature: 1.157143
Total energy: -634.433653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.433653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.703005 (E_RNA)
where:
Base-Base interactions energy: -438.606
where: short stacking energy: -211.628
Base-Backbone interact. energy: -0.473
local terms energy: -196.623696
where:
bonds (distance) C4'-P energy: -30.171
bonds (distance) P-C4' energy: -38.137
flat angles C4'-P-C4' energy: -45.415
flat angles P-C4'-P energy: -23.816
tors. eta vs tors. theta energy: -59.086
Dist. restrs. and SS energy: 1.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 340
Temperature: 1.221429
Total energy: -632.044056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.044056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.056734 (E_RNA)
where:
Base-Base interactions energy: -434.220
where: short stacking energy: -175.032
Base-Backbone interact. energy: 0.491
local terms energy: -201.327250
where:
bonds (distance) C4'-P energy: -34.199
bonds (distance) P-C4' energy: -46.069
flat angles C4'-P-C4' energy: -48.312
flat angles P-C4'-P energy: -28.167
tors. eta vs tors. theta energy: -44.581
Dist. restrs. and SS energy: 3.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 340
Temperature: 1.285714
Total energy: -599.838065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.838065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.007990 (E_RNA)
where:
Base-Base interactions energy: -411.142
where: short stacking energy: -183.338
Base-Backbone interact. energy: 1.363
local terms energy: -191.228810
where:
bonds (distance) C4'-P energy: -40.367
bonds (distance) P-C4' energy: -37.169
flat angles C4'-P-C4' energy: -39.948
flat angles P-C4'-P energy: -26.129
tors. eta vs tors. theta energy: -47.617
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: 8, replica: 1
=====================================
Write number: 340
Temperature: 1.350000
Total energy: -552.750356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.750356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.754444 (E_RNA)
where:
Base-Base interactions energy: -381.000
where: short stacking energy: -162.813
Base-Backbone interact. energy: -0.998
local terms energy: -171.757229
where:
bonds (distance) C4'-P energy: -30.600
bonds (distance) P-C4' energy: -41.264
flat angles C4'-P-C4' energy: -39.559
flat angles P-C4'-P energy: -22.300
tors. eta vs tors. theta energy: -38.035
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: 4
=====================================
Write number: 341
Temperature: 0.900000
Total energy: -815.757916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.757916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.342461 (E_RNA)
where:
Base-Base interactions energy: -578.808
where: short stacking energy: -238.265
Base-Backbone interact. energy: -1.181
local terms energy: -237.353496
where:
bonds (distance) C4'-P energy: -47.900
bonds (distance) P-C4' energy: -49.013
flat angles C4'-P-C4' energy: -53.177
flat angles P-C4'-P energy: -29.333
tors. eta vs tors. theta energy: -57.931
Dist. restrs. and SS energy: 1.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 341
Temperature: 0.964286
Total energy: -788.168472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.168472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.578469 (E_RNA)
where:
Base-Base interactions energy: -563.557
where: short stacking energy: -225.084
Base-Backbone interact. energy: -1.202
local terms energy: -224.819620
where:
bonds (distance) C4'-P energy: -39.224
bonds (distance) P-C4' energy: -42.407
flat angles C4'-P-C4' energy: -48.366
flat angles P-C4'-P energy: -36.177
tors. eta vs tors. theta energy: -58.645
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: 3, replica: 8
=====================================
Write number: 341
Temperature: 1.028571
Total energy: -757.507311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.507311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.333635 (E_RNA)
where:
Base-Base interactions energy: -520.841
where: short stacking energy: -227.733
Base-Backbone interact. energy: -0.734
local terms energy: -236.759371
where:
bonds (distance) C4'-P energy: -46.125
bonds (distance) P-C4' energy: -44.281
flat angles C4'-P-C4' energy: -48.700
flat angles P-C4'-P energy: -29.350
tors. eta vs tors. theta energy: -68.303
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: 4, replica: 3
=====================================
Write number: 341
Temperature: 1.092857
Total energy: -710.670732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.670732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -717.953131 (E_RNA)
where:
Base-Base interactions energy: -515.814
where: short stacking energy: -223.446
Base-Backbone interact. energy: 0.017
local terms energy: -202.156517
where:
bonds (distance) C4'-P energy: -38.780
bonds (distance) P-C4' energy: -34.637
flat angles C4'-P-C4' energy: -44.968
flat angles P-C4'-P energy: -30.815
tors. eta vs tors. theta energy: -52.956
Dist. restrs. and SS energy: 7.282 (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: 7
=====================================
Write number: 341
Temperature: 1.157143
Total energy: -640.618676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.618676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.427532 (E_RNA)
where:
Base-Base interactions energy: -448.381
where: short stacking energy: -217.628
Base-Backbone interact. energy: 0.132
local terms energy: -193.178647
where:
bonds (distance) C4'-P energy: -33.958
bonds (distance) P-C4' energy: -34.620
flat angles C4'-P-C4' energy: -38.618
flat angles P-C4'-P energy: -33.651
tors. eta vs tors. theta energy: -52.333
Dist. restrs. and SS energy: 0.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 341
Temperature: 1.221429
Total energy: -593.230616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.230616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.844283 (E_RNA)
where:
Base-Base interactions energy: -406.966
where: short stacking energy: -187.259
Base-Backbone interact. energy: -1.088
local terms energy: -185.791148
where:
bonds (distance) C4'-P energy: -44.998
bonds (distance) P-C4' energy: -38.578
flat angles C4'-P-C4' energy: -34.388
flat angles P-C4'-P energy: -22.521
tors. eta vs tors. theta energy: -45.306
Dist. restrs. and SS energy: 0.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 341
Temperature: 1.285714
Total energy: -591.933767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.933767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.613678 (E_RNA)
where:
Base-Base interactions energy: -406.572
where: short stacking energy: -161.317
Base-Backbone interact. energy: -1.048
local terms energy: -185.993688
where:
bonds (distance) C4'-P energy: -36.738
bonds (distance) P-C4' energy: -41.410
flat angles C4'-P-C4' energy: -39.620
flat angles P-C4'-P energy: -29.937
tors. eta vs tors. theta energy: -38.289
Dist. restrs. and SS energy: 1.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 341
Temperature: 1.350000
Total energy: -557.010461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.010461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.317532 (E_RNA)
where:
Base-Base interactions energy: -393.982
where: short stacking energy: -158.119
Base-Backbone interact. energy: -0.459
local terms energy: -163.877070
where:
bonds (distance) C4'-P energy: -36.976
bonds (distance) P-C4' energy: -27.303
flat angles C4'-P-C4' energy: -36.002
flat angles P-C4'-P energy: -23.196
tors. eta vs tors. theta energy: -40.400
Dist. restrs. and SS energy: 1.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 342
Temperature: 0.900000
Total energy: -824.173224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.173224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.737911 (E_RNA)
where:
Base-Base interactions energy: -590.207
where: short stacking energy: -231.726
Base-Backbone interact. energy: 1.689
local terms energy: -237.220810
where:
bonds (distance) C4'-P energy: -42.078
bonds (distance) P-C4' energy: -53.371
flat angles C4'-P-C4' energy: -52.324
flat angles P-C4'-P energy: -32.447
tors. eta vs tors. theta energy: -57.001
Dist. restrs. and SS energy: 1.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 342
Temperature: 0.964286
Total energy: -807.620053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.620053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.262932 (E_RNA)
where:
Base-Base interactions energy: -562.388
where: short stacking energy: -227.222
Base-Backbone interact. energy: -1.242
local terms energy: -245.632882
where:
bonds (distance) C4'-P energy: -41.753
bonds (distance) P-C4' energy: -51.964
flat angles C4'-P-C4' energy: -51.653
flat angles P-C4'-P energy: -36.539
tors. eta vs tors. theta energy: -63.724
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: 3, replica: 8
=====================================
Write number: 342
Temperature: 1.028571
Total energy: -766.182768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -766.182768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.426266 (E_RNA)
where:
Base-Base interactions energy: -529.189
where: short stacking energy: -225.351
Base-Backbone interact. energy: -0.326
local terms energy: -237.911385
where:
bonds (distance) C4'-P energy: -41.056
bonds (distance) P-C4' energy: -42.000
flat angles C4'-P-C4' energy: -49.350
flat angles P-C4'-P energy: -40.040
tors. eta vs tors. theta energy: -65.465
Dist. restrs. and SS energy: 1.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 342
Temperature: 1.092857
Total energy: -713.718350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.718350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.138839 (E_RNA)
where:
Base-Base interactions energy: -509.948
where: short stacking energy: -204.499
Base-Backbone interact. energy: -0.776
local terms energy: -210.414197
where:
bonds (distance) C4'-P energy: -27.280
bonds (distance) P-C4' energy: -54.102
flat angles C4'-P-C4' energy: -47.151
flat angles P-C4'-P energy: -32.273
tors. eta vs tors. theta energy: -49.608
Dist. restrs. and SS energy: 7.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 342
Temperature: 1.157143
Total energy: -608.692017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.692017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.552255 (E_RNA)
where:
Base-Base interactions energy: -408.962
where: short stacking energy: -183.836
Base-Backbone interact. energy: -3.839
local terms energy: -197.800014
where:
bonds (distance) C4'-P energy: -42.084
bonds (distance) P-C4' energy: -45.235
flat angles C4'-P-C4' energy: -43.862
flat angles P-C4'-P energy: -27.846
tors. eta vs tors. theta energy: -38.774
Dist. restrs. and SS energy: 0.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.048 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 342
Temperature: 1.221429
Total energy: -609.933310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.933310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.074982 (E_RNA)
where:
Base-Base interactions energy: -419.255
where: short stacking energy: -192.147
Base-Backbone interact. energy: -0.917
local terms energy: -189.902772
where:
bonds (distance) C4'-P energy: -40.457
bonds (distance) P-C4' energy: -28.578
flat angles C4'-P-C4' energy: -39.630
flat angles P-C4'-P energy: -28.268
tors. eta vs tors. theta energy: -52.969
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: 2
=====================================
Write number: 342
Temperature: 1.285714
Total energy: -569.478075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.478075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.068083 (E_RNA)
where:
Base-Base interactions energy: -404.813
where: short stacking energy: -155.098
Base-Backbone interact. energy: -0.947
local terms energy: -165.307714
where:
bonds (distance) C4'-P energy: -33.003
bonds (distance) P-C4' energy: -41.877
flat angles C4'-P-C4' energy: -42.591
flat angles P-C4'-P energy: -14.547
tors. eta vs tors. theta energy: -33.290
Dist. restrs. and SS energy: 1.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 342
Temperature: 1.350000
Total energy: -577.953219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.953219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.575775 (E_RNA)
where:
Base-Base interactions energy: -398.826
where: short stacking energy: -172.219
Base-Backbone interact. energy: -0.992
local terms energy: -179.757308
where:
bonds (distance) C4'-P energy: -34.525
bonds (distance) P-C4' energy: -35.993
flat angles C4'-P-C4' energy: -47.489
flat angles P-C4'-P energy: -26.002
tors. eta vs tors. theta energy: -35.748
Dist. restrs. and SS energy: 1.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 343
Temperature: 0.900000
Total energy: -825.468532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.468532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.179006 (E_RNA)
where:
Base-Base interactions energy: -584.872
where: short stacking energy: -239.816
Base-Backbone interact. energy: -1.347
local terms energy: -240.960021
where:
bonds (distance) C4'-P energy: -44.874
bonds (distance) P-C4' energy: -48.251
flat angles C4'-P-C4' energy: -54.693
flat angles P-C4'-P energy: -34.128
tors. eta vs tors. theta energy: -59.015
Dist. restrs. and SS energy: 1.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 343
Temperature: 0.964286
Total energy: -773.837433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.837433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.062334 (E_RNA)
where:
Base-Base interactions energy: -536.449
where: short stacking energy: -230.422
Base-Backbone interact. energy: -1.513
local terms energy: -236.100707
where:
bonds (distance) C4'-P energy: -42.454
bonds (distance) P-C4' energy: -45.781
flat angles C4'-P-C4' energy: -46.621
flat angles P-C4'-P energy: -37.533
tors. eta vs tors. theta energy: -63.711
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: 5
=====================================
Write number: 343
Temperature: 1.028571
Total energy: -794.365434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.365434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.967813 (E_RNA)
where:
Base-Base interactions energy: -569.282
where: short stacking energy: -243.760
Base-Backbone interact. energy: 1.870
local terms energy: -229.556545
where:
bonds (distance) C4'-P energy: -46.219
bonds (distance) P-C4' energy: -40.567
flat angles C4'-P-C4' energy: -48.955
flat angles P-C4'-P energy: -31.624
tors. eta vs tors. theta energy: -62.192
Dist. restrs. and SS energy: 2.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 343
Temperature: 1.092857
Total energy: -676.465661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.465661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.481379 (E_RNA)
where:
Base-Base interactions energy: -480.134
where: short stacking energy: -206.946
Base-Backbone interact. energy: -0.593
local terms energy: -201.754247
where:
bonds (distance) C4'-P energy: -32.921
bonds (distance) P-C4' energy: -44.316
flat angles C4'-P-C4' energy: -48.505
flat angles P-C4'-P energy: -27.065
tors. eta vs tors. theta energy: -48.947
Dist. restrs. and SS energy: 6.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 343
Temperature: 1.157143
Total energy: -665.210432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.210432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.809830 (E_RNA)
where:
Base-Base interactions energy: -453.506
where: short stacking energy: -205.060
Base-Backbone interact. energy: -0.589
local terms energy: -211.714644
where:
bonds (distance) C4'-P energy: -47.055
bonds (distance) P-C4' energy: -44.394
flat angles C4'-P-C4' energy: -39.625
flat angles P-C4'-P energy: -27.829
tors. eta vs tors. theta energy: -52.811
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: 6
=====================================
Write number: 343
Temperature: 1.221429
Total energy: -579.016768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.016768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.986374 (E_RNA)
where:
Base-Base interactions energy: -395.285
where: short stacking energy: -175.548
Base-Backbone interact. energy: 1.683
local terms energy: -186.384362
where:
bonds (distance) C4'-P energy: -35.996
bonds (distance) P-C4' energy: -39.208
flat angles C4'-P-C4' energy: -40.155
flat angles P-C4'-P energy: -20.561
tors. eta vs tors. theta energy: -50.463
Dist. restrs. and SS energy: 0.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 343
Temperature: 1.285714
Total energy: -572.287408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.287408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.278290 (E_RNA)
where:
Base-Base interactions energy: -423.091
where: short stacking energy: -161.666
Base-Backbone interact. energy: -0.931
local terms energy: -150.256839
where:
bonds (distance) C4'-P energy: -26.292
bonds (distance) P-C4' energy: -30.331
flat angles C4'-P-C4' energy: -37.547
flat angles P-C4'-P energy: -18.317
tors. eta vs tors. theta energy: -37.770
Dist. restrs. and SS energy: 1.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 343
Temperature: 1.350000
Total energy: -541.638582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.638582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.579773 (E_RNA)
where:
Base-Base interactions energy: -379.240
where: short stacking energy: -143.345
Base-Backbone interact. energy: -1.670
local terms energy: -161.669329
where:
bonds (distance) C4'-P energy: -26.676
bonds (distance) P-C4' energy: -40.342
flat angles C4'-P-C4' energy: -44.339
flat angles P-C4'-P energy: -23.628
tors. eta vs tors. theta energy: -26.684
Dist. restrs. and SS energy: 0.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 344
Temperature: 0.900000
Total energy: -821.940148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.940148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.949266 (E_RNA)
where:
Base-Base interactions energy: -585.369
where: short stacking energy: -241.277
Base-Backbone interact. energy: -0.731
local terms energy: -237.848548
where:
bonds (distance) C4'-P energy: -48.966
bonds (distance) P-C4' energy: -39.132
flat angles C4'-P-C4' energy: -48.083
flat angles P-C4'-P energy: -42.272
tors. eta vs tors. theta energy: -59.395
Dist. restrs. and SS energy: 2.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 344
Temperature: 0.964286
Total energy: -791.642491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.642491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.245347 (E_RNA)
where:
Base-Base interactions energy: -553.011
where: short stacking energy: -239.322
Base-Backbone interact. energy: -1.890
local terms energy: -237.343674
where:
bonds (distance) C4'-P energy: -44.322
bonds (distance) P-C4' energy: -43.715
flat angles C4'-P-C4' energy: -47.809
flat angles P-C4'-P energy: -32.329
tors. eta vs tors. theta energy: -69.170
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 344
Temperature: 1.028571
Total energy: -799.310060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.310060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.106142 (E_RNA)
where:
Base-Base interactions energy: -573.871
where: short stacking energy: -237.973
Base-Backbone interact. energy: -0.173
local terms energy: -227.061858
where:
bonds (distance) C4'-P energy: -40.587
bonds (distance) P-C4' energy: -34.595
flat angles C4'-P-C4' energy: -51.718
flat angles P-C4'-P energy: -37.147
tors. eta vs tors. theta energy: -63.015
Dist. restrs. and SS energy: 1.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 344
Temperature: 1.092857
Total energy: -688.591586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.591586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.722587 (E_RNA)
where:
Base-Base interactions energy: -486.546
where: short stacking energy: -201.778
Base-Backbone interact. energy: -0.605
local terms energy: -209.571834
where:
bonds (distance) C4'-P energy: -29.166
bonds (distance) P-C4' energy: -39.482
flat angles C4'-P-C4' energy: -55.304
flat angles P-C4'-P energy: -31.713
tors. eta vs tors. theta energy: -53.907
Dist. restrs. and SS energy: 8.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 344
Temperature: 1.157143
Total energy: -663.449156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.449156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.219162 (E_RNA)
where:
Base-Base interactions energy: -449.908
where: short stacking energy: -202.687
Base-Backbone interact. energy: -0.646
local terms energy: -213.664804
where:
bonds (distance) C4'-P energy: -43.225
bonds (distance) P-C4' energy: -41.008
flat angles C4'-P-C4' energy: -49.000
flat angles P-C4'-P energy: -27.175
tors. eta vs tors. theta energy: -53.256
Dist. restrs. and SS energy: 0.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 344
Temperature: 1.221429
Total energy: -610.954442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.954442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.276776 (E_RNA)
where:
Base-Base interactions energy: -417.340
where: short stacking energy: -195.768
Base-Backbone interact. energy: -0.424
local terms energy: -193.512554
where:
bonds (distance) C4'-P energy: -32.644
bonds (distance) P-C4' energy: -40.477
flat angles C4'-P-C4' energy: -40.276
flat angles P-C4'-P energy: -26.120
tors. eta vs tors. theta energy: -53.996
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: 2
=====================================
Write number: 344
Temperature: 1.285714
Total energy: -580.570111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.570111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.783805 (E_RNA)
where:
Base-Base interactions energy: -402.036
where: short stacking energy: -161.908
Base-Backbone interact. energy: -1.960
local terms energy: -177.788060
where:
bonds (distance) C4'-P energy: -36.114
bonds (distance) P-C4' energy: -32.531
flat angles C4'-P-C4' energy: -47.578
flat angles P-C4'-P energy: -29.858
tors. eta vs tors. theta energy: -31.707
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: 8, replica: 1
=====================================
Write number: 344
Temperature: 1.350000
Total energy: -552.720636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.720636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.833220 (E_RNA)
where:
Base-Base interactions energy: -377.012
where: short stacking energy: -139.834
Base-Backbone interact. energy: -0.997
local terms energy: -175.824902
where:
bonds (distance) C4'-P energy: -30.528
bonds (distance) P-C4' energy: -33.989
flat angles C4'-P-C4' energy: -45.086
flat angles P-C4'-P energy: -34.285
tors. eta vs tors. theta energy: -31.938
Dist. restrs. and SS energy: 1.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 345
Temperature: 0.900000
Total energy: -829.639825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.639825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.096022 (E_RNA)
where:
Base-Base interactions energy: -585.659
where: short stacking energy: -241.006
Base-Backbone interact. energy: -0.818
local terms energy: -244.618077
where:
bonds (distance) C4'-P energy: -46.058
bonds (distance) P-C4' energy: -48.887
flat angles C4'-P-C4' energy: -50.489
flat angles P-C4'-P energy: -36.731
tors. eta vs tors. theta energy: -62.453
Dist. restrs. and SS energy: 1.456 (S_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: 345
Temperature: 0.964286
Total energy: -820.792388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.792388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.183748 (E_RNA)
where:
Base-Base interactions energy: -571.325
where: short stacking energy: -234.144
Base-Backbone interact. energy: 3.069
local terms energy: -254.926969
where:
bonds (distance) C4'-P energy: -47.967
bonds (distance) P-C4' energy: -47.805
flat angles C4'-P-C4' energy: -52.903
flat angles P-C4'-P energy: -41.032
tors. eta vs tors. theta energy: -65.220
Dist. restrs. and SS energy: 2.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 345
Temperature: 1.028571
Total energy: -774.085383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.085383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.575802 (E_RNA)
where:
Base-Base interactions energy: -532.959
where: short stacking energy: -233.634
Base-Backbone interact. energy: -0.588
local terms energy: -242.029121
where:
bonds (distance) C4'-P energy: -40.093
bonds (distance) P-C4' energy: -47.465
flat angles C4'-P-C4' energy: -52.360
flat angles P-C4'-P energy: -29.711
tors. eta vs tors. theta energy: -72.401
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: 4, replica: 3
=====================================
Write number: 345
Temperature: 1.092857
Total energy: -703.344246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.344246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.726324 (E_RNA)
where:
Base-Base interactions energy: -503.401
where: short stacking energy: -208.555
Base-Backbone interact. energy: -1.366
local terms energy: -203.959135
where:
bonds (distance) C4'-P energy: -42.707
bonds (distance) P-C4' energy: -35.675
flat angles C4'-P-C4' energy: -41.610
flat angles P-C4'-P energy: -33.011
tors. eta vs tors. theta energy: -50.956
Dist. restrs. and SS energy: 5.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 345
Temperature: 1.157143
Total energy: -637.206338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.206338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.015777 (E_RNA)
where:
Base-Base interactions energy: -433.492
where: short stacking energy: -196.609
Base-Backbone interact. energy: -0.259
local terms energy: -204.265446
where:
bonds (distance) C4'-P energy: -39.463
bonds (distance) P-C4' energy: -42.831
flat angles C4'-P-C4' energy: -42.419
flat angles P-C4'-P energy: -34.212
tors. eta vs tors. theta energy: -45.340
Dist. restrs. and SS energy: 0.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 345
Temperature: 1.221429
Total energy: -605.219511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.219511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.627192 (E_RNA)
where:
Base-Base interactions energy: -414.469
where: short stacking energy: -176.480
Base-Backbone interact. energy: -0.251
local terms energy: -191.907269
where:
bonds (distance) C4'-P energy: -32.929
bonds (distance) P-C4' energy: -34.421
flat angles C4'-P-C4' energy: -50.161
flat angles P-C4'-P energy: -24.448
tors. eta vs tors. theta energy: -49.948
Dist. restrs. and SS energy: 1.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 345
Temperature: 1.285714
Total energy: -546.277247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.277247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.620825 (E_RNA)
where:
Base-Base interactions energy: -386.420
where: short stacking energy: -157.613
Base-Backbone interact. energy: -1.481
local terms energy: -159.720197
where:
bonds (distance) C4'-P energy: -29.703
bonds (distance) P-C4' energy: -42.402
flat angles C4'-P-C4' energy: -33.947
flat angles P-C4'-P energy: -26.925
tors. eta vs tors. theta energy: -26.743
Dist. restrs. and SS energy: 1.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 345
Temperature: 1.350000
Total energy: -553.501613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.501613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.857940 (E_RNA)
where:
Base-Base interactions energy: -382.201
where: short stacking energy: -158.716
Base-Backbone interact. energy: 1.380
local terms energy: -174.037195
where:
bonds (distance) C4'-P energy: -37.553
bonds (distance) P-C4' energy: -31.354
flat angles C4'-P-C4' energy: -43.237
flat angles P-C4'-P energy: -29.931
tors. eta vs tors. theta energy: -31.962
Dist. restrs. and SS energy: 1.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 346
Temperature: 0.900000
Total energy: -826.326840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.326840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.516098 (E_RNA)
where:
Base-Base interactions energy: -578.919
where: short stacking energy: -237.076
Base-Backbone interact. energy: -0.399
local terms energy: -248.198444
where:
bonds (distance) C4'-P energy: -49.747
bonds (distance) P-C4' energy: -51.500
flat angles C4'-P-C4' energy: -51.348
flat angles P-C4'-P energy: -29.234
tors. eta vs tors. theta energy: -66.369
Dist. restrs. and SS energy: 1.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 346
Temperature: 0.964286
Total energy: -796.733516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.733516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.580123 (E_RNA)
where:
Base-Base interactions energy: -552.549
where: short stacking energy: -223.299
Base-Backbone interact. energy: -0.823
local terms energy: -246.208142
where:
bonds (distance) C4'-P energy: -46.909
bonds (distance) P-C4' energy: -44.814
flat angles C4'-P-C4' energy: -55.633
flat angles P-C4'-P energy: -38.042
tors. eta vs tors. theta energy: -60.810
Dist. restrs. and SS energy: 2.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 346
Temperature: 1.028571
Total energy: -767.609459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.609459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.839262 (E_RNA)
where:
Base-Base interactions energy: -522.103
where: short stacking energy: -254.244
Base-Backbone interact. energy: -0.839
local terms energy: -244.897403
where:
bonds (distance) C4'-P energy: -42.048
bonds (distance) P-C4' energy: -50.343
flat angles C4'-P-C4' energy: -52.360
flat angles P-C4'-P energy: -30.679
tors. eta vs tors. theta energy: -69.467
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 346
Temperature: 1.092857
Total energy: -676.840598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.840598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.811436 (E_RNA)
where:
Base-Base interactions energy: -484.126
where: short stacking energy: -190.488
Base-Backbone interact. energy: -1.629
local terms energy: -199.056610
where:
bonds (distance) C4'-P energy: -39.799
bonds (distance) P-C4' energy: -42.936
flat angles C4'-P-C4' energy: -43.932
flat angles P-C4'-P energy: -28.387
tors. eta vs tors. theta energy: -44.002
Dist. restrs. and SS energy: 7.971 (S_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: 346
Temperature: 1.157143
Total energy: -622.985978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.985978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.003051 (E_RNA)
where:
Base-Base interactions energy: -434.293
where: short stacking energy: -195.294
Base-Backbone interact. energy: -0.317
local terms energy: -189.393641
where:
bonds (distance) C4'-P energy: -31.060
bonds (distance) P-C4' energy: -41.323
flat angles C4'-P-C4' energy: -50.026
flat angles P-C4'-P energy: -19.839
tors. eta vs tors. theta energy: -47.146
Dist. restrs. and SS energy: 1.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 346
Temperature: 1.221429
Total energy: -598.682419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.682419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.493011 (E_RNA)
where:
Base-Base interactions energy: -416.470
where: short stacking energy: -184.237
Base-Backbone interact. energy: -0.372
local terms energy: -182.650356
where:
bonds (distance) C4'-P energy: -36.474
bonds (distance) P-C4' energy: -33.779
flat angles C4'-P-C4' energy: -41.723
flat angles P-C4'-P energy: -26.038
tors. eta vs tors. theta energy: -44.636
Dist. restrs. and SS energy: 0.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 346
Temperature: 1.285714
Total energy: -588.313722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.313722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.957747 (E_RNA)
where:
Base-Base interactions energy: -408.067
where: short stacking energy: -178.404
Base-Backbone interact. energy: -0.412
local terms energy: -181.478821
where:
bonds (distance) C4'-P energy: -36.198
bonds (distance) P-C4' energy: -35.083
flat angles C4'-P-C4' energy: -46.867
flat angles P-C4'-P energy: -19.238
tors. eta vs tors. theta energy: -44.094
Dist. restrs. and SS energy: 1.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 346
Temperature: 1.350000
Total energy: -554.277278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.277278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.974032 (E_RNA)
where:
Base-Base interactions energy: -382.766
where: short stacking energy: -157.678
Base-Backbone interact. energy: 0.913
local terms energy: -175.121876
where:
bonds (distance) C4'-P energy: -38.177
bonds (distance) P-C4' energy: -37.689
flat angles C4'-P-C4' energy: -39.370
flat angles P-C4'-P energy: -25.036
tors. eta vs tors. theta energy: -34.851
Dist. restrs. and SS energy: 2.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 347
Temperature: 0.900000
Total energy: -810.001272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.001272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.859795 (E_RNA)
where:
Base-Base interactions energy: -575.474
where: short stacking energy: -235.374
Base-Backbone interact. energy: -0.109
local terms energy: -236.276875
where:
bonds (distance) C4'-P energy: -37.017
bonds (distance) P-C4' energy: -52.095
flat angles C4'-P-C4' energy: -53.663
flat angles P-C4'-P energy: -37.043
tors. eta vs tors. theta energy: -56.459
Dist. restrs. and SS energy: 1.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 347
Temperature: 0.964286
Total energy: -789.845929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.845929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.133420 (E_RNA)
where:
Base-Base interactions energy: -555.365
where: short stacking energy: -232.660
Base-Backbone interact. energy: -0.709
local terms energy: -236.058797
where:
bonds (distance) C4'-P energy: -42.914
bonds (distance) P-C4' energy: -47.885
flat angles C4'-P-C4' energy: -54.616
flat angles P-C4'-P energy: -32.072
tors. eta vs tors. theta energy: -58.571
Dist. restrs. and SS energy: 2.287 (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: 8
=====================================
Write number: 347
Temperature: 1.028571
Total energy: -783.036348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.036348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.154568 (E_RNA)
where:
Base-Base interactions energy: -550.013
where: short stacking energy: -254.481
Base-Backbone interact. energy: -0.276
local terms energy: -233.865598
where:
bonds (distance) C4'-P energy: -43.823
bonds (distance) P-C4' energy: -45.946
flat angles C4'-P-C4' energy: -43.202
flat angles P-C4'-P energy: -32.866
tors. eta vs tors. theta energy: -68.029
Dist. restrs. and SS energy: 1.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 347
Temperature: 1.092857
Total energy: -710.950381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.950381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.542579 (E_RNA)
where:
Base-Base interactions energy: -507.216
where: short stacking energy: -224.349
Base-Backbone interact. energy: 0.444
local terms energy: -208.770308
where:
bonds (distance) C4'-P energy: -40.746
bonds (distance) P-C4' energy: -49.359
flat angles C4'-P-C4' energy: -40.194
flat angles P-C4'-P energy: -24.633
tors. eta vs tors. theta energy: -53.838
Dist. restrs. and SS energy: 4.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 347
Temperature: 1.157143
Total energy: -616.338170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.338170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.767388 (E_RNA)
where:
Base-Base interactions energy: -418.403
where: short stacking energy: -192.674
Base-Backbone interact. energy: 1.108
local terms energy: -200.472983
where:
bonds (distance) C4'-P energy: -39.174
bonds (distance) P-C4' energy: -35.462
flat angles C4'-P-C4' energy: -42.522
flat angles P-C4'-P energy: -30.255
tors. eta vs tors. theta energy: -53.059
Dist. restrs. and SS energy: 1.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 347
Temperature: 1.221429
Total energy: -601.658635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.658635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.726946 (E_RNA)
where:
Base-Base interactions energy: -400.858
where: short stacking energy: -187.547
Base-Backbone interact. energy: 2.083
local terms energy: -203.952409
where:
bonds (distance) C4'-P energy: -40.335
bonds (distance) P-C4' energy: -45.800
flat angles C4'-P-C4' energy: -47.026
flat angles P-C4'-P energy: -27.926
tors. eta vs tors. theta energy: -42.865
Dist. restrs. and SS energy: 1.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 347
Temperature: 1.285714
Total energy: -564.921043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.921043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.839296 (E_RNA)
where:
Base-Base interactions energy: -379.153
where: short stacking energy: -142.091
Base-Backbone interact. energy: -0.148
local terms energy: -186.538492
where:
bonds (distance) C4'-P energy: -49.658
bonds (distance) P-C4' energy: -45.271
flat angles C4'-P-C4' energy: -37.679
flat angles P-C4'-P energy: -15.753
tors. eta vs tors. theta energy: -38.178
Dist. restrs. and SS energy: 0.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 347
Temperature: 1.350000
Total energy: -556.131991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.131991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.928661 (E_RNA)
where:
Base-Base interactions energy: -371.944
where: short stacking energy: -151.730
Base-Backbone interact. energy: -0.162
local terms energy: -184.822104
where:
bonds (distance) C4'-P energy: -43.915
bonds (distance) P-C4' energy: -43.173
flat angles C4'-P-C4' energy: -37.395
flat angles P-C4'-P energy: -30.529
tors. eta vs tors. theta energy: -29.810
Dist. restrs. and SS energy: 0.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 348
Temperature: 0.900000
Total energy: -842.677489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.677489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.669914 (E_RNA)
where:
Base-Base interactions energy: -590.700
where: short stacking energy: -234.621
Base-Backbone interact. energy: -0.456
local terms energy: -253.513168
where:
bonds (distance) C4'-P energy: -50.299
bonds (distance) P-C4' energy: -46.590
flat angles C4'-P-C4' energy: -53.122
flat angles P-C4'-P energy: -37.129
tors. eta vs tors. theta energy: -66.373
Dist. restrs. and SS energy: 1.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 348
Temperature: 0.964286
Total energy: -800.061751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.061751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.724933 (E_RNA)
where:
Base-Base interactions energy: -572.343
where: short stacking energy: -233.266
Base-Backbone interact. energy: 0.780
local terms energy: -230.162106
where:
bonds (distance) C4'-P energy: -35.578
bonds (distance) P-C4' energy: -47.509
flat angles C4'-P-C4' energy: -45.660
flat angles P-C4'-P energy: -34.697
tors. eta vs tors. theta energy: -66.718
Dist. restrs. and SS energy: 1.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 348
Temperature: 1.028571
Total energy: -771.877787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.877787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.040298 (E_RNA)
where:
Base-Base interactions energy: -534.833
where: short stacking energy: -250.114
Base-Backbone interact. energy: -0.514
local terms energy: -237.692895
where:
bonds (distance) C4'-P energy: -42.314
bonds (distance) P-C4' energy: -45.680
flat angles C4'-P-C4' energy: -48.794
flat angles P-C4'-P energy: -29.307
tors. eta vs tors. theta energy: -71.598
Dist. restrs. and SS energy: 1.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 348
Temperature: 1.092857
Total energy: -688.371821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.371821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.604850 (E_RNA)
where:
Base-Base interactions energy: -487.921
where: short stacking energy: -195.325
Base-Backbone interact. energy: -0.866
local terms energy: -205.818377
where:
bonds (distance) C4'-P energy: -41.814
bonds (distance) P-C4' energy: -39.955
flat angles C4'-P-C4' energy: -42.017
flat angles P-C4'-P energy: -34.766
tors. eta vs tors. theta energy: -47.266
Dist. restrs. and SS energy: 6.233 (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: 1
=====================================
Write number: 348
Temperature: 1.157143
Total energy: -642.028249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.028249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.569032 (E_RNA)
where:
Base-Base interactions energy: -443.496
where: short stacking energy: -202.971
Base-Backbone interact. energy: -0.632
local terms energy: -198.441192
where:
bonds (distance) C4'-P energy: -31.262
bonds (distance) P-C4' energy: -48.279
flat angles C4'-P-C4' energy: -41.471
flat angles P-C4'-P energy: -24.737
tors. eta vs tors. theta energy: -52.692
Dist. restrs. and SS energy: 0.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 348
Temperature: 1.221429
Total energy: -583.521926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.521926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.482008 (E_RNA)
where:
Base-Base interactions energy: -411.463
where: short stacking energy: -169.022
Base-Backbone interact. energy: -0.687
local terms energy: -172.332708
where:
bonds (distance) C4'-P energy: -33.187
bonds (distance) P-C4' energy: -37.768
flat angles C4'-P-C4' energy: -39.948
flat angles P-C4'-P energy: -18.332
tors. eta vs tors. theta energy: -43.097
Dist. restrs. and SS energy: 0.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 348
Temperature: 1.285714
Total energy: -569.811053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.811053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.711932 (E_RNA)
where:
Base-Base interactions energy: -390.230
where: short stacking energy: -182.584
Base-Backbone interact. energy: -0.842
local terms energy: -179.639845
where:
bonds (distance) C4'-P energy: -43.953
bonds (distance) P-C4' energy: -26.506
flat angles C4'-P-C4' energy: -38.248
flat angles P-C4'-P energy: -27.364
tors. eta vs tors. theta energy: -43.569
Dist. restrs. and SS energy: 0.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 348
Temperature: 1.350000
Total energy: -533.333340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.333340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.617424 (E_RNA)
where:
Base-Base interactions energy: -375.397
where: short stacking energy: -142.332
Base-Backbone interact. energy: -2.232
local terms energy: -156.988252
where:
bonds (distance) C4'-P energy: -32.146
bonds (distance) P-C4' energy: -33.382
flat angles C4'-P-C4' energy: -30.721
flat angles P-C4'-P energy: -27.240
tors. eta vs tors. theta energy: -33.500
Dist. restrs. and SS energy: 1.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 349
Temperature: 0.900000
Total energy: -823.817831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.817831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.807226 (E_RNA)
where:
Base-Base interactions energy: -581.542
where: short stacking energy: -233.536
Base-Backbone interact. energy: -1.051
local terms energy: -243.214713
where:
bonds (distance) C4'-P energy: -49.213
bonds (distance) P-C4' energy: -53.703
flat angles C4'-P-C4' energy: -37.358
flat angles P-C4'-P energy: -41.125
tors. eta vs tors. theta energy: -61.817
Dist. restrs. and SS energy: 1.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 349
Temperature: 0.964286
Total energy: -794.936152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.936152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.874671 (E_RNA)
where:
Base-Base interactions energy: -570.565
where: short stacking energy: -229.737
Base-Backbone interact. energy: -2.008
local terms energy: -224.301759
where:
bonds (distance) C4'-P energy: -42.463
bonds (distance) P-C4' energy: -44.723
flat angles C4'-P-C4' energy: -49.848
flat angles P-C4'-P energy: -26.168
tors. eta vs tors. theta energy: -61.100
Dist. restrs. and SS energy: 1.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 349
Temperature: 1.028571
Total energy: -764.997094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.997094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.132847 (E_RNA)
where:
Base-Base interactions energy: -527.844
where: short stacking energy: -229.335
Base-Backbone interact. energy: -0.789
local terms energy: -237.499866
where:
bonds (distance) C4'-P energy: -47.174
bonds (distance) P-C4' energy: -45.925
flat angles C4'-P-C4' energy: -45.417
flat angles P-C4'-P energy: -32.748
tors. eta vs tors. theta energy: -66.236
Dist. restrs. and SS energy: 1.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 349
Temperature: 1.092857
Total energy: -687.874962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.874962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.001832 (E_RNA)
where:
Base-Base interactions energy: -487.247
where: short stacking energy: -200.641
Base-Backbone interact. energy: 0.727
local terms energy: -205.482081
where:
bonds (distance) C4'-P energy: -40.382
bonds (distance) P-C4' energy: -47.888
flat angles C4'-P-C4' energy: -41.773
flat angles P-C4'-P energy: -30.562
tors. eta vs tors. theta energy: -44.876
Dist. restrs. and SS energy: 4.127 (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: 1
=====================================
Write number: 349
Temperature: 1.157143
Total energy: -625.344414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.344414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.933499 (E_RNA)
where:
Base-Base interactions energy: -425.559
where: short stacking energy: -183.200
Base-Backbone interact. energy: 3.151
local terms energy: -203.525440
where:
bonds (distance) C4'-P energy: -39.009
bonds (distance) P-C4' energy: -39.846
flat angles C4'-P-C4' energy: -47.626
flat angles P-C4'-P energy: -26.354
tors. eta vs tors. theta energy: -50.690
Dist. restrs. and SS energy: 0.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 349
Temperature: 1.221429
Total energy: -601.392486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.392486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.537417 (E_RNA)
where:
Base-Base interactions energy: -415.022
where: short stacking energy: -185.069
Base-Backbone interact. energy: -1.585
local terms energy: -185.930921
where:
bonds (distance) C4'-P energy: -39.567
bonds (distance) P-C4' energy: -41.926
flat angles C4'-P-C4' energy: -41.367
flat angles P-C4'-P energy: -20.625
tors. eta vs tors. theta energy: -42.446
Dist. restrs. and SS energy: 1.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 349
Temperature: 1.285714
Total energy: -569.607130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.607130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.579564 (E_RNA)
where:
Base-Base interactions energy: -416.642
where: short stacking energy: -170.112
Base-Backbone interact. energy: -0.303
local terms energy: -153.634595
where:
bonds (distance) C4'-P energy: -30.265
bonds (distance) P-C4' energy: -32.092
flat angles C4'-P-C4' energy: -31.157
flat angles P-C4'-P energy: -23.244
tors. eta vs tors. theta energy: -36.876
Dist. restrs. and SS energy: 0.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 349
Temperature: 1.350000
Total energy: -553.008397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.008397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.569495 (E_RNA)
where:
Base-Base interactions energy: -394.275
where: short stacking energy: -154.832
Base-Backbone interact. energy: 0.222
local terms energy: -159.516403
where:
bonds (distance) C4'-P energy: -25.706
bonds (distance) P-C4' energy: -43.403
flat angles C4'-P-C4' energy: -23.383
flat angles P-C4'-P energy: -31.582
tors. eta vs tors. theta energy: -35.442
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: 1, replica: 4
=====================================
Write number: 350
Temperature: 0.900000
Total energy: -828.399433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.399433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.169614 (E_RNA)
where:
Base-Base interactions energy: -586.841
where: short stacking energy: -227.277
Base-Backbone interact. energy: -3.169
local terms energy: -240.159227
where:
bonds (distance) C4'-P energy: -39.822
bonds (distance) P-C4' energy: -49.326
flat angles C4'-P-C4' energy: -54.626
flat angles P-C4'-P energy: -37.455
tors. eta vs tors. theta energy: -58.930
Dist. restrs. and SS energy: 1.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 350
Temperature: 0.964286
Total energy: -797.833676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.833676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.287999 (E_RNA)
where:
Base-Base interactions energy: -570.132
where: short stacking energy: -230.218
Base-Backbone interact. energy: -1.613
local terms energy: -228.542287
where:
bonds (distance) C4'-P energy: -42.163
bonds (distance) P-C4' energy: -47.407
flat angles C4'-P-C4' energy: -45.635
flat angles P-C4'-P energy: -33.840
tors. eta vs tors. theta energy: -59.497
Dist. restrs. and SS energy: 2.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 350
Temperature: 1.028571
Total energy: -776.410105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.410105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.770022 (E_RNA)
where:
Base-Base interactions energy: -549.703
where: short stacking energy: -247.736
Base-Backbone interact. energy: 0.258
local terms energy: -227.324574
where:
bonds (distance) C4'-P energy: -36.955
bonds (distance) P-C4' energy: -43.632
flat angles C4'-P-C4' energy: -46.819
flat angles P-C4'-P energy: -30.690
tors. eta vs tors. theta energy: -69.229
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: 350
Temperature: 1.092857
Total energy: -689.304441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.304441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.682091 (E_RNA)
where:
Base-Base interactions energy: -481.297
where: short stacking energy: -203.219
Base-Backbone interact. energy: -0.827
local terms energy: -214.557395
where:
bonds (distance) C4'-P energy: -35.697
bonds (distance) P-C4' energy: -47.068
flat angles C4'-P-C4' energy: -50.270
flat angles P-C4'-P energy: -32.031
tors. eta vs tors. theta energy: -49.493
Dist. restrs. and SS energy: 7.378 (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: 7
=====================================
Write number: 350
Temperature: 1.157143
Total energy: -631.374038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.374038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.648125 (E_RNA)
where:
Base-Base interactions energy: -427.942
where: short stacking energy: -184.455
Base-Backbone interact. energy: -1.482
local terms energy: -203.223959
where:
bonds (distance) C4'-P energy: -33.362
bonds (distance) P-C4' energy: -41.256
flat angles C4'-P-C4' energy: -46.286
flat angles P-C4'-P energy: -37.792
tors. eta vs tors. theta energy: -44.528
Dist. restrs. and SS energy: 1.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 350
Temperature: 1.221429
Total energy: -625.017304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.017304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.778764 (E_RNA)
where:
Base-Base interactions energy: -418.767
where: short stacking energy: -178.554
Base-Backbone interact. energy: -0.346
local terms energy: -207.665808
where:
bonds (distance) C4'-P energy: -47.285
bonds (distance) P-C4' energy: -37.676
flat angles C4'-P-C4' energy: -45.547
flat angles P-C4'-P energy: -32.915
tors. eta vs tors. theta energy: -44.243
Dist. restrs. and SS energy: 1.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 350
Temperature: 1.285714
Total energy: -568.791783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.791783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.748908 (E_RNA)
where:
Base-Base interactions energy: -382.201
where: short stacking energy: -166.620
Base-Backbone interact. energy: -0.975
local terms energy: -187.573105
where:
bonds (distance) C4'-P energy: -46.717
bonds (distance) P-C4' energy: -38.399
flat angles C4'-P-C4' energy: -33.177
flat angles P-C4'-P energy: -25.096
tors. eta vs tors. theta energy: -44.182
Dist. restrs. and SS energy: 1.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 350
Temperature: 1.350000
Total energy: -515.501293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.501293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.299201 (E_RNA)
where:
Base-Base interactions energy: -352.732
where: short stacking energy: -143.965
Base-Backbone interact. energy: -1.159
local terms energy: -163.408170
where:
bonds (distance) C4'-P energy: -33.977
bonds (distance) P-C4' energy: -34.019
flat angles C4'-P-C4' energy: -38.518
flat angles P-C4'-P energy: -20.053
tors. eta vs tors. theta energy: -36.843
Dist. restrs. and SS energy: 1.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 351
Temperature: 0.900000
Total energy: -805.378476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.378476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.668850 (E_RNA)
where:
Base-Base interactions energy: -577.399
where: short stacking energy: -216.649
Base-Backbone interact. energy: -0.777
local terms energy: -228.492839
where:
bonds (distance) C4'-P energy: -43.417
bonds (distance) P-C4' energy: -46.128
flat angles C4'-P-C4' energy: -48.801
flat angles P-C4'-P energy: -33.591
tors. eta vs tors. theta energy: -56.556
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: 2, replica: 5
=====================================
Write number: 351
Temperature: 0.964286
Total energy: -784.525134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.525134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.246371 (E_RNA)
where:
Base-Base interactions energy: -554.114
where: short stacking energy: -224.456
Base-Backbone interact. energy: -0.552
local terms energy: -232.580092
where:
bonds (distance) C4'-P energy: -39.762
bonds (distance) P-C4' energy: -51.803
flat angles C4'-P-C4' energy: -46.330
flat angles P-C4'-P energy: -33.710
tors. eta vs tors. theta energy: -60.975
Dist. restrs. and SS energy: 2.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 351
Temperature: 1.028571
Total energy: -799.376774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.376774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.522343 (E_RNA)
where:
Base-Base interactions energy: -573.202
where: short stacking energy: -258.706
Base-Backbone interact. energy: 0.568
local terms energy: -227.888697
where:
bonds (distance) C4'-P energy: -37.074
bonds (distance) P-C4' energy: -35.658
flat angles C4'-P-C4' energy: -49.909
flat angles P-C4'-P energy: -33.962
tors. eta vs tors. theta energy: -71.286
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: 4, replica: 3
=====================================
Write number: 351
Temperature: 1.092857
Total energy: -674.849121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.849121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.218096 (E_RNA)
where:
Base-Base interactions energy: -478.774
where: short stacking energy: -203.247
Base-Backbone interact. energy: -0.869
local terms energy: -201.575298
where:
bonds (distance) C4'-P energy: -37.966
bonds (distance) P-C4' energy: -43.768
flat angles C4'-P-C4' energy: -41.435
flat angles P-C4'-P energy: -31.306
tors. eta vs tors. theta energy: -47.100
Dist. restrs. and SS energy: 6.369 (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: 7
=====================================
Write number: 351
Temperature: 1.157143
Total energy: -641.333006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.333006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.927293 (E_RNA)
where:
Base-Base interactions energy: -436.574
where: short stacking energy: -193.451
Base-Backbone interact. energy: -1.443
local terms energy: -203.909538
where:
bonds (distance) C4'-P energy: -46.654
bonds (distance) P-C4' energy: -46.054
flat angles C4'-P-C4' energy: -41.172
flat angles P-C4'-P energy: -22.104
tors. eta vs tors. theta energy: -47.926
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: 6, replica: 1
=====================================
Write number: 351
Temperature: 1.221429
Total energy: -638.479391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.479391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.135900 (E_RNA)
where:
Base-Base interactions energy: -438.015
where: short stacking energy: -186.430
Base-Backbone interact. energy: -0.897
local terms energy: -201.223976
where:
bonds (distance) C4'-P energy: -43.438
bonds (distance) P-C4' energy: -45.394
flat angles C4'-P-C4' energy: -37.799
flat angles P-C4'-P energy: -26.870
tors. eta vs tors. theta energy: -47.722
Dist. restrs. and SS energy: 1.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 351
Temperature: 1.285714
Total energy: -575.613699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.613699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.541184 (E_RNA)
where:
Base-Base interactions energy: -396.676
where: short stacking energy: -176.780
Base-Backbone interact. energy: -0.454
local terms energy: -180.497431
where:
bonds (distance) C4'-P energy: -29.061
bonds (distance) P-C4' energy: -38.651
flat angles C4'-P-C4' energy: -45.421
flat angles P-C4'-P energy: -28.129
tors. eta vs tors. theta energy: -39.235
Dist. restrs. and SS energy: 1.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 351
Temperature: 1.350000
Total energy: -528.918682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.918682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.243893 (E_RNA)
where:
Base-Base interactions energy: -353.830
where: short stacking energy: -144.838
Base-Backbone interact. energy: -3.256
local terms energy: -174.158234
where:
bonds (distance) C4'-P energy: -40.302
bonds (distance) P-C4' energy: -38.511
flat angles C4'-P-C4' energy: -39.711
flat angles P-C4'-P energy: -21.947
tors. eta vs tors. theta energy: -33.687
Dist. restrs. and SS energy: 2.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 352
Temperature: 0.900000
Total energy: -801.226961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.226961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.207865 (E_RNA)
where:
Base-Base interactions energy: -565.702
where: short stacking energy: -235.711
Base-Backbone interact. energy: -0.517
local terms energy: -235.988988
where:
bonds (distance) C4'-P energy: -38.594
bonds (distance) P-C4' energy: -52.739
flat angles C4'-P-C4' energy: -53.805
flat angles P-C4'-P energy: -36.666
tors. eta vs tors. theta energy: -54.185
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: 5
=====================================
Write number: 352
Temperature: 0.964286
Total energy: -791.133516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.133516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.301568 (E_RNA)
where:
Base-Base interactions energy: -566.104
where: short stacking energy: -238.008
Base-Backbone interact. energy: -2.808
local terms energy: -223.389264
where:
bonds (distance) C4'-P energy: -38.330
bonds (distance) P-C4' energy: -43.968
flat angles C4'-P-C4' energy: -49.937
flat angles P-C4'-P energy: -33.322
tors. eta vs tors. theta energy: -57.832
Dist. restrs. and SS energy: 1.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 352
Temperature: 1.028571
Total energy: -817.037589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.037589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.824757 (E_RNA)
where:
Base-Base interactions energy: -555.848
where: short stacking energy: -253.633
Base-Backbone interact. energy: -2.733
local terms energy: -259.243923
where:
bonds (distance) C4'-P energy: -49.527
bonds (distance) P-C4' energy: -51.175
flat angles C4'-P-C4' energy: -51.400
flat angles P-C4'-P energy: -39.212
tors. eta vs tors. theta energy: -67.930
Dist. restrs. and SS energy: 0.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 352
Temperature: 1.092857
Total energy: -717.975686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.975686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.458972 (E_RNA)
where:
Base-Base interactions energy: -509.119
where: short stacking energy: -207.894
Base-Backbone interact. energy: 0.772
local terms energy: -216.111614
where:
bonds (distance) C4'-P energy: -50.292
bonds (distance) P-C4' energy: -37.025
flat angles C4'-P-C4' energy: -46.220
flat angles P-C4'-P energy: -29.987
tors. eta vs tors. theta energy: -52.588
Dist. restrs. and SS energy: 6.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 352
Temperature: 1.157143
Total energy: -641.493074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.493074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.582652 (E_RNA)
where:
Base-Base interactions energy: -444.158
where: short stacking energy: -192.524
Base-Backbone interact. energy: -3.078
local terms energy: -194.346275
where:
bonds (distance) C4'-P energy: -41.561
bonds (distance) P-C4' energy: -47.442
flat angles C4'-P-C4' energy: -41.664
flat angles P-C4'-P energy: -26.680
tors. eta vs tors. theta energy: -36.999
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: 1
=====================================
Write number: 352
Temperature: 1.221429
Total energy: -595.704811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.704811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.290637 (E_RNA)
where:
Base-Base interactions energy: -415.378
where: short stacking energy: -181.241
Base-Backbone interact. energy: -1.131
local terms energy: -179.780821
where:
bonds (distance) C4'-P energy: -32.083
bonds (distance) P-C4' energy: -31.288
flat angles C4'-P-C4' energy: -51.640
flat angles P-C4'-P energy: -30.467
tors. eta vs tors. theta energy: -34.303
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: 7, replica: 6
=====================================
Write number: 352
Temperature: 1.285714
Total energy: -591.702618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.702618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.704430 (E_RNA)
where:
Base-Base interactions energy: -398.387
where: short stacking energy: -172.904
Base-Backbone interact. energy: -0.192
local terms energy: -195.314178
where:
bonds (distance) C4'-P energy: -38.892
bonds (distance) P-C4' energy: -44.055
flat angles C4'-P-C4' energy: -38.743
flat angles P-C4'-P energy: -24.994
tors. eta vs tors. theta energy: -48.630
Dist. restrs. and SS energy: 2.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 352
Temperature: 1.350000
Total energy: -530.172814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.172814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.281711 (E_RNA)
where:
Base-Base interactions energy: -364.382
where: short stacking energy: -146.194
Base-Backbone interact. energy: -0.756
local terms energy: -167.143449
where:
bonds (distance) C4'-P energy: -40.045
bonds (distance) P-C4' energy: -38.686
flat angles C4'-P-C4' energy: -37.535
flat angles P-C4'-P energy: -11.908
tors. eta vs tors. theta energy: -38.969
Dist. restrs. and SS energy: 2.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 353
Temperature: 0.900000
Total energy: -820.223433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.223433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.109568 (E_RNA)
where:
Base-Base interactions energy: -572.689
where: short stacking energy: -227.589
Base-Backbone interact. energy: -0.127
local terms energy: -248.293168
where:
bonds (distance) C4'-P energy: -46.843
bonds (distance) P-C4' energy: -52.366
flat angles C4'-P-C4' energy: -51.745
flat angles P-C4'-P energy: -33.231
tors. eta vs tors. theta energy: -64.108
Dist. restrs. and SS energy: 0.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 353
Temperature: 0.964286
Total energy: -787.319059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.319059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.555394 (E_RNA)
where:
Base-Base interactions energy: -546.850
where: short stacking energy: -223.953
Base-Backbone interact. energy: -1.241
local terms energy: -241.465154
where:
bonds (distance) C4'-P energy: -38.103
bonds (distance) P-C4' energy: -50.095
flat angles C4'-P-C4' energy: -51.281
flat angles P-C4'-P energy: -38.905
tors. eta vs tors. theta energy: -63.081
Dist. restrs. and SS energy: 2.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 353
Temperature: 1.028571
Total energy: -793.980894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.980894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.651867 (E_RNA)
where:
Base-Base interactions energy: -542.675
where: short stacking energy: -239.677
Base-Backbone interact. energy: -1.498
local terms energy: -250.479104
where:
bonds (distance) C4'-P energy: -46.656
bonds (distance) P-C4' energy: -43.758
flat angles C4'-P-C4' energy: -58.029
flat angles P-C4'-P energy: -34.240
tors. eta vs tors. theta energy: -67.797
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: 3
=====================================
Write number: 353
Temperature: 1.092857
Total energy: -712.584438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.584438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.753192 (E_RNA)
where:
Base-Base interactions energy: -508.195
where: short stacking energy: -214.662
Base-Backbone interact. energy: -1.940
local terms energy: -208.618959
where:
bonds (distance) C4'-P energy: -45.515
bonds (distance) P-C4' energy: -36.468
flat angles C4'-P-C4' energy: -42.443
flat angles P-C4'-P energy: -31.217
tors. eta vs tors. theta energy: -52.975
Dist. restrs. and SS energy: 6.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 353
Temperature: 1.157143
Total energy: -631.798787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.798787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.473722 (E_RNA)
where:
Base-Base interactions energy: -423.258
where: short stacking energy: -188.878
Base-Backbone interact. energy: 0.158
local terms energy: -210.373844
where:
bonds (distance) C4'-P energy: -41.830
bonds (distance) P-C4' energy: -46.130
flat angles C4'-P-C4' energy: -47.696
flat angles P-C4'-P energy: -32.727
tors. eta vs tors. theta energy: -41.992
Dist. restrs. and SS energy: 1.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 353
Temperature: 1.221429
Total energy: -622.582649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.582649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.080312 (E_RNA)
where:
Base-Base interactions energy: -416.672
where: short stacking energy: -180.534
Base-Backbone interact. energy: 1.063
local terms energy: -208.471184
where:
bonds (distance) C4'-P energy: -43.919
bonds (distance) P-C4' energy: -42.249
flat angles C4'-P-C4' energy: -41.094
flat angles P-C4'-P energy: -34.296
tors. eta vs tors. theta energy: -46.913
Dist. restrs. and SS energy: 1.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 353
Temperature: 1.285714
Total energy: -582.261751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.261751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.457712 (E_RNA)
where:
Base-Base interactions energy: -397.824
where: short stacking energy: -165.474
Base-Backbone interact. energy: 0.203
local terms energy: -185.837034
where:
bonds (distance) C4'-P energy: -37.147
bonds (distance) P-C4' energy: -43.496
flat angles C4'-P-C4' energy: -44.169
flat angles P-C4'-P energy: -17.357
tors. eta vs tors. theta energy: -43.667
Dist. restrs. and SS energy: 1.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 353
Temperature: 1.350000
Total energy: -530.039113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.039113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.173342 (E_RNA)
where:
Base-Base interactions energy: -378.421
where: short stacking energy: -148.246
Base-Backbone interact. energy: 0.676
local terms energy: -156.428314
where:
bonds (distance) C4'-P energy: -33.031
bonds (distance) P-C4' energy: -24.703
flat angles C4'-P-C4' energy: -37.558
flat angles P-C4'-P energy: -24.019
tors. eta vs tors. theta energy: -37.118
Dist. restrs. and SS energy: 4.134 (S_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: 354
Temperature: 0.900000
Total energy: -814.259831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.259831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.383692 (E_RNA)
where:
Base-Base interactions energy: -593.094
where: short stacking energy: -239.000
Base-Backbone interact. energy: -0.644
local terms energy: -222.645919
where:
bonds (distance) C4'-P energy: -34.946
bonds (distance) P-C4' energy: -38.122
flat angles C4'-P-C4' energy: -49.643
flat angles P-C4'-P energy: -35.404
tors. eta vs tors. theta energy: -64.530
Dist. restrs. and SS energy: 2.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 354
Temperature: 0.964286
Total energy: -789.549111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.549111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.621420 (E_RNA)
where:
Base-Base interactions energy: -558.707
where: short stacking energy: -226.090
Base-Backbone interact. energy: -0.977
local terms energy: -230.937261
where:
bonds (distance) C4'-P energy: -39.473
bonds (distance) P-C4' energy: -58.123
flat angles C4'-P-C4' energy: -45.946
flat angles P-C4'-P energy: -26.468
tors. eta vs tors. theta energy: -60.928
Dist. restrs. and SS energy: 1.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 354
Temperature: 1.028571
Total energy: -759.814036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.814036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.890050 (E_RNA)
where:
Base-Base interactions energy: -526.138
where: short stacking energy: -230.374
Base-Backbone interact. energy: -0.082
local terms energy: -234.670220
where:
bonds (distance) C4'-P energy: -34.396
bonds (distance) P-C4' energy: -54.124
flat angles C4'-P-C4' energy: -52.543
flat angles P-C4'-P energy: -30.463
tors. eta vs tors. theta energy: -63.144
Dist. restrs. and SS energy: 1.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 354
Temperature: 1.092857
Total energy: -691.342202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.342202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.903460 (E_RNA)
where:
Base-Base interactions energy: -491.625
where: short stacking energy: -207.951
Base-Backbone interact. energy: -1.601
local terms energy: -200.677764
where:
bonds (distance) C4'-P energy: -39.091
bonds (distance) P-C4' energy: -45.216
flat angles C4'-P-C4' energy: -43.626
flat angles P-C4'-P energy: -29.530
tors. eta vs tors. theta energy: -43.214
Dist. restrs. and SS energy: 2.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 354
Temperature: 1.157143
Total energy: -626.744883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.744883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.597126 (E_RNA)
where:
Base-Base interactions energy: -422.507
where: short stacking energy: -182.019
Base-Backbone interact. energy: -0.397
local terms energy: -205.693253
where:
bonds (distance) C4'-P energy: -34.435
bonds (distance) P-C4' energy: -45.090
flat angles C4'-P-C4' energy: -50.601
flat angles P-C4'-P energy: -33.190
tors. eta vs tors. theta energy: -42.377
Dist. restrs. and SS energy: 1.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 354
Temperature: 1.221429
Total energy: -638.999389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.999389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.493208 (E_RNA)
where:
Base-Base interactions energy: -433.925
where: short stacking energy: -197.246
Base-Backbone interact. energy: 2.347
local terms energy: -207.915253
where:
bonds (distance) C4'-P energy: -37.448
bonds (distance) P-C4' energy: -36.381
flat angles C4'-P-C4' energy: -50.592
flat angles P-C4'-P energy: -33.473
tors. eta vs tors. theta energy: -50.022
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 354
Temperature: 1.285714
Total energy: -550.304693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.304693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.087126 (E_RNA)
where:
Base-Base interactions energy: -383.812
where: short stacking energy: -154.841
Base-Backbone interact. energy: -0.623
local terms energy: -166.652180
where:
bonds (distance) C4'-P energy: -40.076
bonds (distance) P-C4' energy: -35.446
flat angles C4'-P-C4' energy: -37.099
flat angles P-C4'-P energy: -27.121
tors. eta vs tors. theta energy: -26.911
Dist. restrs. and SS energy: 0.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 354
Temperature: 1.350000
Total energy: -554.180605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.180605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.635905 (E_RNA)
where:
Base-Base interactions energy: -378.724
where: short stacking energy: -159.862
Base-Backbone interact. energy: -0.414
local terms energy: -175.497810
where:
bonds (distance) C4'-P energy: -37.943
bonds (distance) P-C4' energy: -41.908
flat angles C4'-P-C4' energy: -38.112
flat angles P-C4'-P energy: -25.167
tors. eta vs tors. theta energy: -32.368
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: 1, replica: 5
=====================================
Write number: 355
Temperature: 0.900000
Total energy: -833.347397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.347397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.384524 (E_RNA)
where:
Base-Base interactions energy: -599.763
where: short stacking energy: -249.619
Base-Backbone interact. energy: -1.292
local terms energy: -234.330381
where:
bonds (distance) C4'-P energy: -42.376
bonds (distance) P-C4' energy: -43.189
flat angles C4'-P-C4' energy: -47.613
flat angles P-C4'-P energy: -36.368
tors. eta vs tors. theta energy: -64.784
Dist. restrs. and SS energy: 2.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 355
Temperature: 0.964286
Total energy: -801.748938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.748938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.831139 (E_RNA)
where:
Base-Base interactions energy: -579.651
where: short stacking energy: -239.713
Base-Backbone interact. energy: 1.544
local terms energy: -224.723506
where:
bonds (distance) C4'-P energy: -47.695
bonds (distance) P-C4' energy: -40.240
flat angles C4'-P-C4' energy: -46.273
flat angles P-C4'-P energy: -27.247
tors. eta vs tors. theta energy: -63.268
Dist. restrs. and SS energy: 1.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 355
Temperature: 1.028571
Total energy: -768.612741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.612741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.593064 (E_RNA)
where:
Base-Base interactions energy: -530.731
where: short stacking energy: -240.994
Base-Backbone interact. energy: -0.138
local terms energy: -238.724075
where:
bonds (distance) C4'-P energy: -42.019
bonds (distance) P-C4' energy: -45.966
flat angles C4'-P-C4' energy: -49.385
flat angles P-C4'-P energy: -31.751
tors. eta vs tors. theta energy: -69.604
Dist. restrs. and SS energy: 0.980 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 355
Temperature: 1.092857
Total energy: -705.624200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.624200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.538909 (E_RNA)
where:
Base-Base interactions energy: -499.064
where: short stacking energy: -216.519
Base-Backbone interact. energy: 0.047
local terms energy: -208.522413
where:
bonds (distance) C4'-P energy: -41.333
bonds (distance) P-C4' energy: -46.466
flat angles C4'-P-C4' energy: -44.643
flat angles P-C4'-P energy: -27.442
tors. eta vs tors. theta energy: -48.638
Dist. restrs. and SS energy: 1.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 355
Temperature: 1.157143
Total energy: -605.283612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.283612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.667653 (E_RNA)
where:
Base-Base interactions energy: -430.631
where: short stacking energy: -179.496
Base-Backbone interact. energy: 0.995
local terms energy: -178.031320
where:
bonds (distance) C4'-P energy: -37.619
bonds (distance) P-C4' energy: -40.975
flat angles C4'-P-C4' energy: -45.126
flat angles P-C4'-P energy: -17.226
tors. eta vs tors. theta energy: -37.086
Dist. restrs. and SS energy: 2.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 355
Temperature: 1.221429
Total energy: -624.243378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.243378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.948588 (E_RNA)
where:
Base-Base interactions energy: -434.521
where: short stacking energy: -190.974
Base-Backbone interact. energy: 0.937
local terms energy: -191.365055
where:
bonds (distance) C4'-P energy: -31.763
bonds (distance) P-C4' energy: -36.073
flat angles C4'-P-C4' energy: -45.179
flat angles P-C4'-P energy: -31.979
tors. eta vs tors. theta energy: -46.372
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: 7, replica: 2
=====================================
Write number: 355
Temperature: 1.285714
Total energy: -577.397892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.397892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.559574 (E_RNA)
where:
Base-Base interactions energy: -377.789
where: short stacking energy: -164.116
Base-Backbone interact. energy: -0.459
local terms energy: -200.311982
where:
bonds (distance) C4'-P energy: -39.672
bonds (distance) P-C4' energy: -47.028
flat angles C4'-P-C4' energy: -47.926
flat angles P-C4'-P energy: -28.549
tors. eta vs tors. theta energy: -37.136
Dist. restrs. and SS energy: 1.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 355
Temperature: 1.350000
Total energy: -527.823661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.823661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.621356 (E_RNA)
where:
Base-Base interactions energy: -349.469
where: short stacking energy: -153.960
Base-Backbone interact. energy: 0.393
local terms energy: -180.545921
where:
bonds (distance) C4'-P energy: -31.927
bonds (distance) P-C4' energy: -43.121
flat angles C4'-P-C4' energy: -46.738
flat angles P-C4'-P energy: -22.569
tors. eta vs tors. theta energy: -36.191
Dist. restrs. and SS energy: 1.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 356
Temperature: 0.900000
Total energy: -819.829760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.829760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.154269 (E_RNA)
where:
Base-Base interactions energy: -572.563
where: short stacking energy: -247.330
Base-Backbone interact. energy: -2.344
local terms energy: -246.247091
where:
bonds (distance) C4'-P energy: -44.161
bonds (distance) P-C4' energy: -45.344
flat angles C4'-P-C4' energy: -52.323
flat angles P-C4'-P energy: -38.056
tors. eta vs tors. theta energy: -66.363
Dist. restrs. and SS energy: 1.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 356
Temperature: 0.964286
Total energy: -802.482803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.482803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.449922 (E_RNA)
where:
Base-Base interactions energy: -571.815
where: short stacking energy: -235.167
Base-Backbone interact. energy: -1.224
local terms energy: -230.410474
where:
bonds (distance) C4'-P energy: -36.213
bonds (distance) P-C4' energy: -52.174
flat angles C4'-P-C4' energy: -44.544
flat angles P-C4'-P energy: -32.428
tors. eta vs tors. theta energy: -65.052
Dist. restrs. and SS energy: 0.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 356
Temperature: 1.028571
Total energy: -721.414404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.414404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -723.453236 (E_RNA)
where:
Base-Base interactions energy: -502.807
where: short stacking energy: -203.308
Base-Backbone interact. energy: -2.251
local terms energy: -218.395430
where:
bonds (distance) C4'-P energy: -43.775
bonds (distance) P-C4' energy: -42.918
flat angles C4'-P-C4' energy: -48.431
flat angles P-C4'-P energy: -33.078
tors. eta vs tors. theta energy: -50.194
Dist. restrs. and SS energy: 2.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 356
Temperature: 1.092857
Total energy: -751.196529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.196529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.245622 (E_RNA)
where:
Base-Base interactions energy: -517.775
where: short stacking energy: -225.859
Base-Backbone interact. energy: -0.892
local terms energy: -233.579002
where:
bonds (distance) C4'-P energy: -43.040
bonds (distance) P-C4' energy: -37.842
flat angles C4'-P-C4' energy: -41.919
flat angles P-C4'-P energy: -46.404
tors. eta vs tors. theta energy: -64.375
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: 5, replica: 7
=====================================
Write number: 356
Temperature: 1.157143
Total energy: -595.973371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.973371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.615227 (E_RNA)
where:
Base-Base interactions energy: -403.668
where: short stacking energy: -166.085
Base-Backbone interact. energy: -0.537
local terms energy: -193.410213
where:
bonds (distance) C4'-P energy: -40.791
bonds (distance) P-C4' energy: -39.877
flat angles C4'-P-C4' energy: -41.581
flat angles P-C4'-P energy: -32.656
tors. eta vs tors. theta energy: -38.505
Dist. restrs. and SS energy: 1.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 356
Temperature: 1.221429
Total energy: -641.982382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.982382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.364452 (E_RNA)
where:
Base-Base interactions energy: -453.808
where: short stacking energy: -175.064
Base-Backbone interact. energy: -0.465
local terms energy: -188.090955
where:
bonds (distance) C4'-P energy: -30.124
bonds (distance) P-C4' energy: -37.284
flat angles C4'-P-C4' energy: -45.613
flat angles P-C4'-P energy: -28.079
tors. eta vs tors. theta energy: -46.990
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 356
Temperature: 1.285714
Total energy: -573.080768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.080768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.402952 (E_RNA)
where:
Base-Base interactions energy: -384.535
where: short stacking energy: -178.901
Base-Backbone interact. energy: -0.181
local terms energy: -188.686918
where:
bonds (distance) C4'-P energy: -47.988
bonds (distance) P-C4' energy: -36.690
flat angles C4'-P-C4' energy: -43.382
flat angles P-C4'-P energy: -19.013
tors. eta vs tors. theta energy: -41.614
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: 2
=====================================
Write number: 356
Temperature: 1.350000
Total energy: -580.703498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.703498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.314587 (E_RNA)
where:
Base-Base interactions energy: -397.775
where: short stacking energy: -175.841
Base-Backbone interact. energy: -1.934
local terms energy: -181.604705
where:
bonds (distance) C4'-P energy: -34.640
bonds (distance) P-C4' energy: -46.516
flat angles C4'-P-C4' energy: -31.936
flat angles P-C4'-P energy: -26.201
tors. eta vs tors. theta energy: -42.312
Dist. restrs. and SS energy: 0.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 357
Temperature: 0.900000
Total energy: -817.401986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.401986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.492763 (E_RNA)
where:
Base-Base interactions energy: -572.833
where: short stacking energy: -239.149
Base-Backbone interact. energy: -1.617
local terms energy: -245.043400
where:
bonds (distance) C4'-P energy: -43.096
bonds (distance) P-C4' energy: -51.668
flat angles C4'-P-C4' energy: -50.089
flat angles P-C4'-P energy: -37.832
tors. eta vs tors. theta energy: -62.358
Dist. restrs. and SS energy: 2.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 357
Temperature: 0.964286
Total energy: -815.036088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.036088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.682742 (E_RNA)
where:
Base-Base interactions energy: -574.448
where: short stacking energy: -226.341
Base-Backbone interact. energy: 0.296
local terms energy: -242.530548
where:
bonds (distance) C4'-P energy: -46.961
bonds (distance) P-C4' energy: -53.178
flat angles C4'-P-C4' energy: -51.191
flat angles P-C4'-P energy: -27.768
tors. eta vs tors. theta energy: -63.433
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: 3, replica: 3
=====================================
Write number: 357
Temperature: 1.028571
Total energy: -714.986721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.986721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.839027 (E_RNA)
where:
Base-Base interactions energy: -513.566
where: short stacking energy: -210.417
Base-Backbone interact. energy: -1.218
local terms energy: -202.054884
where:
bonds (distance) C4'-P energy: -42.094
bonds (distance) P-C4' energy: -45.980
flat angles C4'-P-C4' energy: -44.777
flat angles P-C4'-P energy: -22.959
tors. eta vs tors. theta energy: -46.245
Dist. restrs. and SS energy: 1.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 357
Temperature: 1.092857
Total energy: -744.007991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -744.007991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.520597 (E_RNA)
where:
Base-Base interactions energy: -522.470
where: short stacking energy: -230.466
Base-Backbone interact. energy: -0.697
local terms energy: -221.352832
where:
bonds (distance) C4'-P energy: -38.704
bonds (distance) P-C4' energy: -43.128
flat angles C4'-P-C4' energy: -46.152
flat angles P-C4'-P energy: -30.317
tors. eta vs tors. theta energy: -63.052
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: 5, replica: 7
=====================================
Write number: 357
Temperature: 1.157143
Total energy: -589.188521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.188521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.296196 (E_RNA)
where:
Base-Base interactions energy: -399.755
where: short stacking energy: -155.821
Base-Backbone interact. energy: -1.287
local terms energy: -190.253327
where:
bonds (distance) C4'-P energy: -35.174
bonds (distance) P-C4' energy: -48.648
flat angles C4'-P-C4' energy: -44.861
flat angles P-C4'-P energy: -30.933
tors. eta vs tors. theta energy: -30.638
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: 6, replica: 6
=====================================
Write number: 357
Temperature: 1.221429
Total energy: -638.155889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.155889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.477139 (E_RNA)
where:
Base-Base interactions energy: -437.458
where: short stacking energy: -178.007
Base-Backbone interact. energy: -0.286
local terms energy: -200.733055
where:
bonds (distance) C4'-P energy: -36.101
bonds (distance) P-C4' energy: -48.492
flat angles C4'-P-C4' energy: -41.583
flat angles P-C4'-P energy: -30.118
tors. eta vs tors. theta energy: -44.438
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: 7, replica: 1
=====================================
Write number: 357
Temperature: 1.285714
Total energy: -546.077512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.077512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.360165 (E_RNA)
where:
Base-Base interactions energy: -362.801
where: short stacking energy: -154.883
Base-Backbone interact. energy: -0.600
local terms energy: -184.959295
where:
bonds (distance) C4'-P energy: -44.486
bonds (distance) P-C4' energy: -32.537
flat angles C4'-P-C4' energy: -39.404
flat angles P-C4'-P energy: -28.595
tors. eta vs tors. theta energy: -39.938
Dist. restrs. and SS energy: 2.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 357
Temperature: 1.350000
Total energy: -550.926033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.926033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.353056 (E_RNA)
where:
Base-Base interactions energy: -402.953
where: short stacking energy: -137.346
Base-Backbone interact. energy: -0.290
local terms energy: -148.110257
where:
bonds (distance) C4'-P energy: -38.103
bonds (distance) P-C4' energy: -30.989
flat angles C4'-P-C4' energy: -35.349
flat angles P-C4'-P energy: -20.861
tors. eta vs tors. theta energy: -22.809
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: 5
=====================================
Write number: 358
Temperature: 0.900000
Total energy: -831.663721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.663721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.193220 (E_RNA)
where:
Base-Base interactions energy: -583.307
where: short stacking energy: -243.030
Base-Backbone interact. energy: -0.918
local terms energy: -248.968365
where:
bonds (distance) C4'-P energy: -44.525
bonds (distance) P-C4' energy: -57.751
flat angles C4'-P-C4' energy: -45.942
flat angles P-C4'-P energy: -33.764
tors. eta vs tors. theta energy: -66.987
Dist. restrs. and SS energy: 1.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 358
Temperature: 0.964286
Total energy: -828.360874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.360874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.960952 (E_RNA)
where:
Base-Base interactions energy: -577.756
where: short stacking energy: -243.941
Base-Backbone interact. energy: -1.887
local terms energy: -250.317772
where:
bonds (distance) C4'-P energy: -40.206
bonds (distance) P-C4' energy: -48.339
flat angles C4'-P-C4' energy: -49.187
flat angles P-C4'-P energy: -41.153
tors. eta vs tors. theta energy: -71.433
Dist. restrs. and SS energy: 1.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 358
Temperature: 1.028571
Total energy: -776.040220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.040220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.683517 (E_RNA)
where:
Base-Base interactions energy: -535.569
where: short stacking energy: -233.933
Base-Backbone interact. energy: -0.419
local terms energy: -240.694797
where:
bonds (distance) C4'-P energy: -44.493
bonds (distance) P-C4' energy: -44.091
flat angles C4'-P-C4' energy: -43.266
flat angles P-C4'-P energy: -37.860
tors. eta vs tors. theta energy: -70.985
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: 4, replica: 3
=====================================
Write number: 358
Temperature: 1.092857
Total energy: -706.261151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.261151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.023903 (E_RNA)
where:
Base-Base interactions energy: -486.335
where: short stacking energy: -199.655
Base-Backbone interact. energy: 0.236
local terms energy: -222.924845
where:
bonds (distance) C4'-P energy: -43.984
bonds (distance) P-C4' energy: -49.194
flat angles C4'-P-C4' energy: -49.630
flat angles P-C4'-P energy: -32.341
tors. eta vs tors. theta energy: -47.776
Dist. restrs. and SS energy: 2.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 358
Temperature: 1.157143
Total energy: -636.878684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.878684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.057675 (E_RNA)
where:
Base-Base interactions energy: -436.462
where: short stacking energy: -183.421
Base-Backbone interact. energy: -0.563
local terms energy: -201.032041
where:
bonds (distance) C4'-P energy: -43.106
bonds (distance) P-C4' energy: -51.704
flat angles C4'-P-C4' energy: -43.190
flat angles P-C4'-P energy: -23.555
tors. eta vs tors. theta energy: -39.477
Dist. restrs. and SS energy: 1.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 358
Temperature: 1.221429
Total energy: -643.923156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.923156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.205611 (E_RNA)
where:
Base-Base interactions energy: -451.654
where: short stacking energy: -189.942
Base-Backbone interact. energy: -0.244
local terms energy: -193.307219
where:
bonds (distance) C4'-P energy: -35.810
bonds (distance) P-C4' energy: -43.657
flat angles C4'-P-C4' energy: -34.238
flat angles P-C4'-P energy: -29.494
tors. eta vs tors. theta energy: -50.107
Dist. restrs. and SS energy: 1.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 358
Temperature: 1.285714
Total energy: -521.921153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.921153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.036372 (E_RNA)
where:
Base-Base interactions energy: -361.243
where: short stacking energy: -144.445
Base-Backbone interact. energy: -1.585
local terms energy: -163.208325
where:
bonds (distance) C4'-P energy: -35.312
bonds (distance) P-C4' energy: -41.102
flat angles C4'-P-C4' energy: -30.454
flat angles P-C4'-P energy: -25.385
tors. eta vs tors. theta energy: -30.955
Dist. restrs. and SS energy: 4.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 358
Temperature: 1.350000
Total energy: -551.617661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.617661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.577953 (E_RNA)
where:
Base-Base interactions energy: -368.927
where: short stacking energy: -165.804
Base-Backbone interact. energy: -1.198
local terms energy: -182.452877
where:
bonds (distance) C4'-P energy: -33.358
bonds (distance) P-C4' energy: -35.446
flat angles C4'-P-C4' energy: -41.341
flat angles P-C4'-P energy: -30.786
tors. eta vs tors. theta energy: -41.522
Dist. restrs. and SS energy: 0.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 359
Temperature: 0.900000
Total energy: -849.798778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.798778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.988319 (E_RNA)
where:
Base-Base interactions energy: -593.978
where: short stacking energy: -243.859
Base-Backbone interact. energy: -0.586
local terms energy: -256.423604
where:
bonds (distance) C4'-P energy: -51.030
bonds (distance) P-C4' energy: -50.989
flat angles C4'-P-C4' energy: -50.750
flat angles P-C4'-P energy: -34.511
tors. eta vs tors. theta energy: -69.144
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: 2, replica: 4
=====================================
Write number: 359
Temperature: 0.964286
Total energy: -822.255851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.255851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.895303 (E_RNA)
where:
Base-Base interactions energy: -582.634
where: short stacking energy: -243.968
Base-Backbone interact. energy: -1.233
local terms energy: -240.027836
where:
bonds (distance) C4'-P energy: -45.371
bonds (distance) P-C4' energy: -42.137
flat angles C4'-P-C4' energy: -48.274
flat angles P-C4'-P energy: -34.013
tors. eta vs tors. theta energy: -70.232
Dist. restrs. and SS energy: 1.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 359
Temperature: 1.028571
Total energy: -785.066486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.066486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.646807 (E_RNA)
where:
Base-Base interactions energy: -550.775
where: short stacking energy: -236.358
Base-Backbone interact. energy: -0.103
local terms energy: -234.768420
where:
bonds (distance) C4'-P energy: -41.092
bonds (distance) P-C4' energy: -44.765
flat angles C4'-P-C4' energy: -50.560
flat angles P-C4'-P energy: -26.424
tors. eta vs tors. theta energy: -71.928
Dist. restrs. and SS energy: 0.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 359
Temperature: 1.092857
Total energy: -691.312274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.312274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.783232 (E_RNA)
where:
Base-Base interactions energy: -488.251
where: short stacking energy: -199.615
Base-Backbone interact. energy: 0.344
local terms energy: -205.876241
where:
bonds (distance) C4'-P energy: -38.579
bonds (distance) P-C4' energy: -42.214
flat angles C4'-P-C4' energy: -52.768
flat angles P-C4'-P energy: -27.449
tors. eta vs tors. theta energy: -44.867
Dist. restrs. and SS energy: 2.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 359
Temperature: 1.157143
Total energy: -627.211963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.211963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.025284 (E_RNA)
where:
Base-Base interactions energy: -436.438
where: short stacking energy: -190.252
Base-Backbone interact. energy: -0.324
local terms energy: -193.262946
where:
bonds (distance) C4'-P energy: -36.523
bonds (distance) P-C4' energy: -40.931
flat angles C4'-P-C4' energy: -42.637
flat angles P-C4'-P energy: -28.810
tors. eta vs tors. theta energy: -44.362
Dist. restrs. and SS energy: 2.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 359
Temperature: 1.221429
Total energy: -624.647480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.647480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.071178 (E_RNA)
where:
Base-Base interactions energy: -430.068
where: short stacking energy: -182.029
Base-Backbone interact. energy: -1.926
local terms energy: -193.077136
where:
bonds (distance) C4'-P energy: -43.509
bonds (distance) P-C4' energy: -45.179
flat angles C4'-P-C4' energy: -34.521
flat angles P-C4'-P energy: -27.157
tors. eta vs tors. theta energy: -42.712
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: 7, replica: 2
=====================================
Write number: 359
Temperature: 1.285714
Total energy: -552.187168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.187168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.975482 (E_RNA)
where:
Base-Base interactions energy: -375.648
where: short stacking energy: -168.360
Base-Backbone interact. energy: -0.512
local terms energy: -178.815536
where:
bonds (distance) C4'-P energy: -35.560
bonds (distance) P-C4' energy: -42.102
flat angles C4'-P-C4' energy: -47.619
flat angles P-C4'-P energy: -23.341
tors. eta vs tors. theta energy: -30.193
Dist. restrs. and SS energy: 2.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 359
Temperature: 1.350000
Total energy: -544.948861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.948861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.403320 (E_RNA)
where:
Base-Base interactions energy: -374.962
where: short stacking energy: -171.430
Base-Backbone interact. energy: -1.156
local terms energy: -169.285436
where:
bonds (distance) C4'-P energy: -30.383
bonds (distance) P-C4' energy: -35.045
flat angles C4'-P-C4' energy: -43.212
flat angles P-C4'-P energy: -17.702
tors. eta vs tors. theta energy: -42.943
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: 4
=====================================
Write number: 360
Temperature: 0.900000
Total energy: -847.590995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.590995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.356056 (E_RNA)
where:
Base-Base interactions energy: -589.373
where: short stacking energy: -255.627
Base-Backbone interact. energy: -1.527
local terms energy: -258.456027
where:
bonds (distance) C4'-P energy: -52.700
bonds (distance) P-C4' energy: -47.689
flat angles C4'-P-C4' energy: -49.930
flat angles P-C4'-P energy: -36.477
tors. eta vs tors. theta energy: -71.661
Dist. restrs. and SS energy: 1.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 360
Temperature: 0.964286
Total energy: -809.832957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.832957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.387778 (E_RNA)
where:
Base-Base interactions energy: -572.740
where: short stacking energy: -232.864
Base-Backbone interact. energy: -1.314
local terms energy: -238.333784
where:
bonds (distance) C4'-P energy: -42.840
bonds (distance) P-C4' energy: -46.914
flat angles C4'-P-C4' energy: -56.375
flat angles P-C4'-P energy: -26.515
tors. eta vs tors. theta energy: -65.689
Dist. restrs. and SS energy: 2.555 (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: 8
=====================================
Write number: 360
Temperature: 1.028571
Total energy: -767.480937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.480937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.103207 (E_RNA)
where:
Base-Base interactions energy: -535.692
where: short stacking energy: -243.139
Base-Backbone interact. energy: -0.682
local terms energy: -231.729053
where:
bonds (distance) C4'-P energy: -39.842
bonds (distance) P-C4' energy: -46.844
flat angles C4'-P-C4' energy: -42.464
flat angles P-C4'-P energy: -34.060
tors. eta vs tors. theta energy: -68.519
Dist. restrs. and SS energy: 0.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 360
Temperature: 1.092857
Total energy: -704.048578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.048578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.898820 (E_RNA)
where:
Base-Base interactions energy: -498.414
where: short stacking energy: -207.956
Base-Backbone interact. energy: 0.559
local terms energy: -208.043812
where:
bonds (distance) C4'-P energy: -40.650
bonds (distance) P-C4' energy: -37.069
flat angles C4'-P-C4' energy: -51.341
flat angles P-C4'-P energy: -29.973
tors. eta vs tors. theta energy: -49.010
Dist. restrs. and SS energy: 1.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 360
Temperature: 1.157143
Total energy: -636.245165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.245165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.658353 (E_RNA)
where:
Base-Base interactions energy: -431.343
where: short stacking energy: -184.214
Base-Backbone interact. energy: -0.269
local terms energy: -205.046171
where:
bonds (distance) C4'-P energy: -42.795
bonds (distance) P-C4' energy: -37.899
flat angles C4'-P-C4' energy: -46.523
flat angles P-C4'-P energy: -33.187
tors. eta vs tors. theta energy: -44.642
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: 6, replica: 7
=====================================
Write number: 360
Temperature: 1.221429
Total energy: -585.811211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.811211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.527281 (E_RNA)
where:
Base-Base interactions energy: -408.139
where: short stacking energy: -176.362
Base-Backbone interact. energy: -0.977
local terms energy: -179.411207
where:
bonds (distance) C4'-P energy: -40.331
bonds (distance) P-C4' energy: -34.267
flat angles C4'-P-C4' energy: -46.313
flat angles P-C4'-P energy: -16.170
tors. eta vs tors. theta energy: -42.330
Dist. restrs. and SS energy: 2.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 360
Temperature: 1.285714
Total energy: -567.107909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.107909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.042357 (E_RNA)
where:
Base-Base interactions energy: -379.018
where: short stacking energy: -151.152
Base-Backbone interact. energy: -0.918
local terms energy: -189.106597
where:
bonds (distance) C4'-P energy: -41.534
bonds (distance) P-C4' energy: -35.595
flat angles C4'-P-C4' energy: -45.088
flat angles P-C4'-P energy: -32.308
tors. eta vs tors. theta energy: -34.583
Dist. restrs. and SS energy: 1.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 360
Temperature: 1.350000
Total energy: -536.892217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.892217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.384205 (E_RNA)
where:
Base-Base interactions energy: -359.456
where: short stacking energy: -157.672
Base-Backbone interact. energy: -0.348
local terms energy: -177.580140
where:
bonds (distance) C4'-P energy: -37.631
bonds (distance) P-C4' energy: -36.244
flat angles C4'-P-C4' energy: -33.484
flat angles P-C4'-P energy: -33.098
tors. eta vs tors. theta energy: -37.123
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: 1, replica: 4
=====================================
Write number: 361
Temperature: 0.900000
Total energy: -832.222343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.222343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.109637 (E_RNA)
where:
Base-Base interactions energy: -584.054
where: short stacking energy: -255.768
Base-Backbone interact. energy: -1.835
local terms energy: -248.220330
where:
bonds (distance) C4'-P energy: -41.883
bonds (distance) P-C4' energy: -45.505
flat angles C4'-P-C4' energy: -52.405
flat angles P-C4'-P energy: -38.927
tors. eta vs tors. theta energy: -69.500
Dist. restrs. and SS energy: 1.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 361
Temperature: 0.964286
Total energy: -810.586400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.586400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.425416 (E_RNA)
where:
Base-Base interactions energy: -579.944
where: short stacking energy: -250.238
Base-Backbone interact. energy: 0.595
local terms energy: -234.076149
where:
bonds (distance) C4'-P energy: -46.253
bonds (distance) P-C4' energy: -52.299
flat angles C4'-P-C4' energy: -50.015
flat angles P-C4'-P energy: -23.651
tors. eta vs tors. theta energy: -61.857
Dist. restrs. and SS energy: 2.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 361
Temperature: 1.028571
Total energy: -748.025290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.025290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.833721 (E_RNA)
where:
Base-Base interactions energy: -517.486
where: short stacking energy: -221.418
Base-Backbone interact. energy: -0.325
local terms energy: -231.023199
where:
bonds (distance) C4'-P energy: -42.989
bonds (distance) P-C4' energy: -43.745
flat angles C4'-P-C4' energy: -49.000
flat angles P-C4'-P energy: -29.671
tors. eta vs tors. theta energy: -65.617
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: 4, replica: 3
=====================================
Write number: 361
Temperature: 1.092857
Total energy: -701.857797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.857797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.864726 (E_RNA)
where:
Base-Base interactions energy: -496.482
where: short stacking energy: -209.747
Base-Backbone interact. energy: -1.311
local terms energy: -206.071471
where:
bonds (distance) C4'-P energy: -40.316
bonds (distance) P-C4' energy: -44.977
flat angles C4'-P-C4' energy: -42.791
flat angles P-C4'-P energy: -24.512
tors. eta vs tors. theta energy: -53.475
Dist. restrs. and SS energy: 2.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 361
Temperature: 1.157143
Total energy: -660.882035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.882035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.106455 (E_RNA)
where:
Base-Base interactions energy: -452.630
where: short stacking energy: -184.107
Base-Backbone interact. energy: -0.259
local terms energy: -209.217844
where:
bonds (distance) C4'-P energy: -39.448
bonds (distance) P-C4' energy: -48.070
flat angles C4'-P-C4' energy: -46.068
flat angles P-C4'-P energy: -25.699
tors. eta vs tors. theta energy: -49.933
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: 6, replica: 2
=====================================
Write number: 361
Temperature: 1.221429
Total energy: -597.377635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.377635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.733293 (E_RNA)
where:
Base-Base interactions energy: -405.961
where: short stacking energy: -172.529
Base-Backbone interact. energy: -1.490
local terms energy: -191.281607
where:
bonds (distance) C4'-P energy: -44.826
bonds (distance) P-C4' energy: -33.950
flat angles C4'-P-C4' energy: -51.647
flat angles P-C4'-P energy: -21.523
tors. eta vs tors. theta energy: -39.337
Dist. restrs. and SS energy: 1.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 361
Temperature: 1.285714
Total energy: -593.285236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.285236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.597766 (E_RNA)
where:
Base-Base interactions energy: -406.460
where: short stacking energy: -179.454
Base-Backbone interact. energy: -0.256
local terms energy: -187.881636
where:
bonds (distance) C4'-P energy: -39.383
bonds (distance) P-C4' energy: -45.637
flat angles C4'-P-C4' energy: -44.778
flat angles P-C4'-P energy: -16.642
tors. eta vs tors. theta energy: -41.442
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: 8, replica: 1
=====================================
Write number: 361
Temperature: 1.350000
Total energy: -528.158421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.158421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.499635 (E_RNA)
where:
Base-Base interactions energy: -372.975
where: short stacking energy: -156.811
Base-Backbone interact. energy: 0.852
local terms energy: -158.376183
where:
bonds (distance) C4'-P energy: -31.875
bonds (distance) P-C4' energy: -26.793
flat angles C4'-P-C4' energy: -35.791
flat angles P-C4'-P energy: -32.863
tors. eta vs tors. theta energy: -31.053
Dist. restrs. and SS energy: 2.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 362
Temperature: 0.900000
Total energy: -821.987884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.987884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.574487 (E_RNA)
where:
Base-Base interactions energy: -588.433
where: short stacking energy: -237.678
Base-Backbone interact. energy: -1.616
local terms energy: -234.525884
where:
bonds (distance) C4'-P energy: -39.312
bonds (distance) P-C4' energy: -48.303
flat angles C4'-P-C4' energy: -44.325
flat angles P-C4'-P energy: -37.292
tors. eta vs tors. theta energy: -65.294
Dist. restrs. and SS energy: 2.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 362
Temperature: 0.964286
Total energy: -802.276515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.276515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.675139 (E_RNA)
where:
Base-Base interactions energy: -571.146
where: short stacking energy: -235.566
Base-Backbone interact. energy: -1.611
local terms energy: -230.917848
where:
bonds (distance) C4'-P energy: -39.883
bonds (distance) P-C4' energy: -44.532
flat angles C4'-P-C4' energy: -50.059
flat angles P-C4'-P energy: -34.586
tors. eta vs tors. theta energy: -61.858
Dist. restrs. and SS energy: 1.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 362
Temperature: 1.028571
Total energy: -758.622015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.622015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.011531 (E_RNA)
where:
Base-Base interactions energy: -534.524
where: short stacking energy: -223.804
Base-Backbone interact. energy: -0.341
local terms energy: -225.146701
where:
bonds (distance) C4'-P energy: -49.260
bonds (distance) P-C4' energy: -31.596
flat angles C4'-P-C4' energy: -49.879
flat angles P-C4'-P energy: -31.806
tors. eta vs tors. theta energy: -62.605
Dist. restrs. and SS energy: 1.390 (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: 3
=====================================
Write number: 362
Temperature: 1.092857
Total energy: -730.414538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -730.414538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -731.475873 (E_RNA)
where:
Base-Base interactions energy: -523.671
where: short stacking energy: -209.465
Base-Backbone interact. energy: 1.969
local terms energy: -209.773651
where:
bonds (distance) C4'-P energy: -40.706
bonds (distance) P-C4' energy: -44.101
flat angles C4'-P-C4' energy: -48.558
flat angles P-C4'-P energy: -26.983
tors. eta vs tors. theta energy: -49.426
Dist. restrs. and SS energy: 1.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 362
Temperature: 1.157143
Total energy: -661.614689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.614689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.396546 (E_RNA)
where:
Base-Base interactions energy: -461.949
where: short stacking energy: -194.958
Base-Backbone interact. energy: 0.088
local terms energy: -200.535329
where:
bonds (distance) C4'-P energy: -33.793
bonds (distance) P-C4' energy: -53.125
flat angles C4'-P-C4' energy: -39.597
flat angles P-C4'-P energy: -24.663
tors. eta vs tors. theta energy: -49.357
Dist. restrs. and SS energy: 0.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 362
Temperature: 1.221429
Total energy: -614.449917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.449917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.816667 (E_RNA)
where:
Base-Base interactions energy: -415.800
where: short stacking energy: -183.615
Base-Backbone interact. energy: -0.186
local terms energy: -199.831205
where:
bonds (distance) C4'-P energy: -37.624
bonds (distance) P-C4' energy: -45.994
flat angles C4'-P-C4' energy: -32.764
flat angles P-C4'-P energy: -37.397
tors. eta vs tors. theta energy: -46.051
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: 7, replica: 7
=====================================
Write number: 362
Temperature: 1.285714
Total energy: -583.633079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.633079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.805578 (E_RNA)
where:
Base-Base interactions energy: -405.842
where: short stacking energy: -181.534
Base-Backbone interact. energy: -0.505
local terms energy: -178.458011
where:
bonds (distance) C4'-P energy: -41.205
bonds (distance) P-C4' energy: -37.289
flat angles C4'-P-C4' energy: -38.270
flat angles P-C4'-P energy: -21.832
tors. eta vs tors. theta energy: -39.863
Dist. restrs. and SS energy: 1.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 362
Temperature: 1.350000
Total energy: -535.706704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.706704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.715446 (E_RNA)
where:
Base-Base interactions energy: -369.188
where: short stacking energy: -161.878
Base-Backbone interact. energy: -0.181
local terms energy: -167.347149
where:
bonds (distance) C4'-P energy: -37.174
bonds (distance) P-C4' energy: -29.920
flat angles C4'-P-C4' energy: -40.881
flat angles P-C4'-P energy: -18.752
tors. eta vs tors. theta energy: -40.620
Dist. restrs. and SS energy: 1.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 363
Temperature: 0.900000
Total energy: -816.379773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.379773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.857718 (E_RNA)
where:
Base-Base interactions energy: -579.080
where: short stacking energy: -250.693
Base-Backbone interact. energy: 1.924
local terms energy: -241.702086
where:
bonds (distance) C4'-P energy: -37.418
bonds (distance) P-C4' energy: -53.253
flat angles C4'-P-C4' energy: -48.890
flat angles P-C4'-P energy: -36.176
tors. eta vs tors. theta energy: -65.964
Dist. restrs. and SS energy: 2.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 363
Temperature: 0.964286
Total energy: -806.665064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.665064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.165671 (E_RNA)
where:
Base-Base interactions energy: -563.231
where: short stacking energy: -229.644
Base-Backbone interact. energy: -0.943
local terms energy: -243.991073
where:
bonds (distance) C4'-P energy: -49.961
bonds (distance) P-C4' energy: -45.966
flat angles C4'-P-C4' energy: -56.580
flat angles P-C4'-P energy: -33.998
tors. eta vs tors. theta energy: -57.485
Dist. restrs. and SS energy: 1.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 363
Temperature: 1.028571
Total energy: -747.807541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.807541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.809074 (E_RNA)
where:
Base-Base interactions energy: -510.361
where: short stacking energy: -218.889
Base-Backbone interact. energy: -0.027
local terms energy: -238.421106
where:
bonds (distance) C4'-P energy: -40.973
bonds (distance) P-C4' energy: -49.161
flat angles C4'-P-C4' energy: -48.834
flat angles P-C4'-P energy: -31.009
tors. eta vs tors. theta energy: -68.445
Dist. restrs. and SS energy: 1.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 363
Temperature: 1.092857
Total energy: -761.178163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.178163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.968766 (E_RNA)
where:
Base-Base interactions energy: -548.795
where: short stacking energy: -224.893
Base-Backbone interact. energy: 4.761
local terms energy: -218.935109
where:
bonds (distance) C4'-P energy: -42.101
bonds (distance) P-C4' energy: -52.427
flat angles C4'-P-C4' energy: -48.832
flat angles P-C4'-P energy: -25.729
tors. eta vs tors. theta energy: -49.846
Dist. restrs. and SS energy: 1.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 363
Temperature: 1.157143
Total energy: -653.567723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.567723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.570143 (E_RNA)
where:
Base-Base interactions energy: -448.341
where: short stacking energy: -185.995
Base-Backbone interact. energy: 0.062
local terms energy: -206.290386
where:
bonds (distance) C4'-P energy: -41.892
bonds (distance) P-C4' energy: -44.796
flat angles C4'-P-C4' energy: -45.582
flat angles P-C4'-P energy: -23.605
tors. eta vs tors. theta energy: -50.416
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: 2
=====================================
Write number: 363
Temperature: 1.221429
Total energy: -621.803539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.803539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.619065 (E_RNA)
where:
Base-Base interactions energy: -430.899
where: short stacking energy: -185.609
Base-Backbone interact. energy: -1.144
local terms energy: -191.576157
where:
bonds (distance) C4'-P energy: -40.717
bonds (distance) P-C4' energy: -39.732
flat angles C4'-P-C4' energy: -43.403
flat angles P-C4'-P energy: -19.439
tors. eta vs tors. theta energy: -48.285
Dist. restrs. and SS energy: 1.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 363
Temperature: 1.285714
Total energy: -580.847894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.847894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.710877 (E_RNA)
where:
Base-Base interactions energy: -407.927
where: short stacking energy: -171.986
Base-Backbone interact. energy: 0.887
local terms energy: -174.671158
where:
bonds (distance) C4'-P energy: -34.366
bonds (distance) P-C4' energy: -33.153
flat angles C4'-P-C4' energy: -37.629
flat angles P-C4'-P energy: -28.243
tors. eta vs tors. theta energy: -41.281
Dist. restrs. and SS energy: 0.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 363
Temperature: 1.350000
Total energy: -574.895097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.895097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.712357 (E_RNA)
where:
Base-Base interactions energy: -383.305
where: short stacking energy: -159.491
Base-Backbone interact. energy: -0.511
local terms energy: -191.896197
where:
bonds (distance) C4'-P energy: -41.837
bonds (distance) P-C4' energy: -44.786
flat angles C4'-P-C4' energy: -42.863
flat angles P-C4'-P energy: -31.276
tors. eta vs tors. theta energy: -31.134
Dist. restrs. and SS energy: 0.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 364
Temperature: 0.900000
Total energy: -832.841428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.841428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.663321 (E_RNA)
where:
Base-Base interactions energy: -584.418
where: short stacking energy: -244.894
Base-Backbone interact. energy: -0.754
local terms energy: -249.491633
where:
bonds (distance) C4'-P energy: -40.771
bonds (distance) P-C4' energy: -46.803
flat angles C4'-P-C4' energy: -52.099
flat angles P-C4'-P energy: -40.446
tors. eta vs tors. theta energy: -69.374
Dist. restrs. and SS energy: 1.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 364
Temperature: 0.964286
Total energy: -796.383225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.383225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.038776 (E_RNA)
where:
Base-Base interactions energy: -566.440
where: short stacking energy: -226.522
Base-Backbone interact. energy: -0.891
local terms energy: -230.708556
where:
bonds (distance) C4'-P energy: -41.363
bonds (distance) P-C4' energy: -45.814
flat angles C4'-P-C4' energy: -48.704
flat angles P-C4'-P energy: -36.590
tors. eta vs tors. theta energy: -58.239
Dist. restrs. and SS energy: 1.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 364
Temperature: 1.028571
Total energy: -762.634819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.634819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.886761 (E_RNA)
where:
Base-Base interactions energy: -549.480
where: short stacking energy: -223.273
Base-Backbone interact. energy: -1.195
local terms energy: -214.211955
where:
bonds (distance) C4'-P energy: -37.235
bonds (distance) P-C4' energy: -43.363
flat angles C4'-P-C4' energy: -45.043
flat angles P-C4'-P energy: -34.442
tors. eta vs tors. theta energy: -54.130
Dist. restrs. and SS energy: 2.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 364
Temperature: 1.092857
Total energy: -726.695136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.695136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.095084 (E_RNA)
where:
Base-Base interactions energy: -504.719
where: short stacking energy: -214.985
Base-Backbone interact. energy: -1.774
local terms energy: -221.602328
where:
bonds (distance) C4'-P energy: -43.899
bonds (distance) P-C4' energy: -44.733
flat angles C4'-P-C4' energy: -43.598
flat angles P-C4'-P energy: -31.733
tors. eta vs tors. theta energy: -57.640
Dist. restrs. and SS energy: 1.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 364
Temperature: 1.157143
Total energy: -615.903013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.903013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.605843 (E_RNA)
where:
Base-Base interactions energy: -431.824
where: short stacking energy: -173.884
Base-Backbone interact. energy: 0.882
local terms energy: -185.663823
where:
bonds (distance) C4'-P energy: -43.640
bonds (distance) P-C4' energy: -36.576
flat angles C4'-P-C4' energy: -44.388
flat angles P-C4'-P energy: -25.517
tors. eta vs tors. theta energy: -35.542
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: 6, replica: 6
=====================================
Write number: 364
Temperature: 1.221429
Total energy: -582.716011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.716011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.153944 (E_RNA)
where:
Base-Base interactions energy: -409.458
where: short stacking energy: -174.306
Base-Backbone interact. energy: 0.192
local terms energy: -174.888844
where:
bonds (distance) C4'-P energy: -28.951
bonds (distance) P-C4' energy: -44.539
flat angles C4'-P-C4' energy: -38.354
flat angles P-C4'-P energy: -27.236
tors. eta vs tors. theta energy: -35.809
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: 7, replica: 1
=====================================
Write number: 364
Temperature: 1.285714
Total energy: -568.455446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.455446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.530265 (E_RNA)
where:
Base-Base interactions energy: -390.435
where: short stacking energy: -158.549
Base-Backbone interact. energy: -0.231
local terms energy: -178.863975
where:
bonds (distance) C4'-P energy: -19.920
bonds (distance) P-C4' energy: -49.387
flat angles C4'-P-C4' energy: -41.995
flat angles P-C4'-P energy: -26.447
tors. eta vs tors. theta energy: -41.114
Dist. restrs. and SS energy: 1.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 364
Temperature: 1.350000
Total energy: -559.823546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.823546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.851512 (E_RNA)
where:
Base-Base interactions energy: -396.014
where: short stacking energy: -177.559
Base-Backbone interact. energy: -0.979
local terms energy: -163.858254
where:
bonds (distance) C4'-P energy: -25.275
bonds (distance) P-C4' energy: -31.824
flat angles C4'-P-C4' energy: -44.511
flat angles P-C4'-P energy: -26.841
tors. eta vs tors. theta energy: -35.408
Dist. restrs. and SS energy: 1.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 365
Temperature: 0.900000
Total energy: -828.752186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.752186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.483374 (E_RNA)
where:
Base-Base interactions energy: -596.046
where: short stacking energy: -256.606
Base-Backbone interact. energy: 2.183
local terms energy: -236.620471
where:
bonds (distance) C4'-P energy: -45.414
bonds (distance) P-C4' energy: -48.616
flat angles C4'-P-C4' energy: -51.805
flat angles P-C4'-P energy: -22.754
tors. eta vs tors. theta energy: -68.032
Dist. restrs. and SS energy: 1.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 365
Temperature: 0.964286
Total energy: -790.278790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.278790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.041199 (E_RNA)
where:
Base-Base interactions energy: -555.498
where: short stacking energy: -238.175
Base-Backbone interact. energy: 0.295
local terms energy: -236.837551
where:
bonds (distance) C4'-P energy: -46.296
bonds (distance) P-C4' energy: -43.470
flat angles C4'-P-C4' energy: -55.972
flat angles P-C4'-P energy: -28.357
tors. eta vs tors. theta energy: -62.743
Dist. restrs. and SS energy: 1.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 365
Temperature: 1.028571
Total energy: -782.320973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.320973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.739586 (E_RNA)
where:
Base-Base interactions energy: -556.562
where: short stacking energy: -233.673
Base-Backbone interact. energy: 2.040
local terms energy: -231.217531
where:
bonds (distance) C4'-P energy: -43.295
bonds (distance) P-C4' energy: -44.059
flat angles C4'-P-C4' energy: -53.317
flat angles P-C4'-P energy: -33.268
tors. eta vs tors. theta energy: -57.279
Dist. restrs. and SS energy: 3.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 365
Temperature: 1.092857
Total energy: -728.020002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.020002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.624324 (E_RNA)
where:
Base-Base interactions energy: -496.717
where: short stacking energy: -226.994
Base-Backbone interact. energy: -0.395
local terms energy: -231.512622
where:
bonds (distance) C4'-P energy: -45.766
bonds (distance) P-C4' energy: -42.814
flat angles C4'-P-C4' energy: -47.655
flat angles P-C4'-P energy: -28.697
tors. eta vs tors. theta energy: -66.580
Dist. restrs. and SS energy: 0.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 365
Temperature: 1.157143
Total energy: -617.357027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.357027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.440896 (E_RNA)
where:
Base-Base interactions energy: -425.184
where: short stacking energy: -182.873
Base-Backbone interact. energy: -1.252
local terms energy: -192.004967
where:
bonds (distance) C4'-P energy: -31.555
bonds (distance) P-C4' energy: -37.632
flat angles C4'-P-C4' energy: -43.762
flat angles P-C4'-P energy: -35.358
tors. eta vs tors. theta energy: -43.698
Dist. restrs. and SS energy: 1.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 365
Temperature: 1.221429
Total energy: -578.480042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.480042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.180741 (E_RNA)
where:
Base-Base interactions energy: -393.998
where: short stacking energy: -167.203
Base-Backbone interact. energy: -0.440
local terms energy: -184.743094
where:
bonds (distance) C4'-P energy: -31.419
bonds (distance) P-C4' energy: -47.430
flat angles C4'-P-C4' energy: -42.022
flat angles P-C4'-P energy: -31.531
tors. eta vs tors. theta energy: -32.341
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: 7, replica: 6
=====================================
Write number: 365
Temperature: 1.285714
Total energy: -610.330638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.330638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.418188 (E_RNA)
where:
Base-Base interactions energy: -417.255
where: short stacking energy: -176.170
Base-Backbone interact. energy: -0.423
local terms energy: -193.740320
where:
bonds (distance) C4'-P energy: -39.462
bonds (distance) P-C4' energy: -39.393
flat angles C4'-P-C4' energy: -39.038
flat angles P-C4'-P energy: -30.069
tors. eta vs tors. theta energy: -45.779
Dist. restrs. and SS energy: 1.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 365
Temperature: 1.350000
Total energy: -527.867066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.867066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.643468 (E_RNA)
where:
Base-Base interactions energy: -379.441
where: short stacking energy: -158.951
Base-Backbone interact. energy: -0.399
local terms energy: -150.802678
where:
bonds (distance) C4'-P energy: -36.397
bonds (distance) P-C4' energy: -26.039
flat angles C4'-P-C4' energy: -39.405
flat angles P-C4'-P energy: -18.316
tors. eta vs tors. theta energy: -30.646
Dist. restrs. and SS energy: 2.776 (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: 5
=====================================
Write number: 366
Temperature: 0.900000
Total energy: -812.338083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.338083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.981048 (E_RNA)
where:
Base-Base interactions energy: -568.421
where: short stacking energy: -243.210
Base-Backbone interact. energy: 0.680
local terms energy: -246.240862
where:
bonds (distance) C4'-P energy: -45.551
bonds (distance) P-C4' energy: -52.373
flat angles C4'-P-C4' energy: -51.230
flat angles P-C4'-P energy: -35.975
tors. eta vs tors. theta energy: -61.113
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: 2, replica: 4
=====================================
Write number: 366
Temperature: 0.964286
Total energy: -814.696942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.696942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.406765 (E_RNA)
where:
Base-Base interactions energy: -575.114
where: short stacking energy: -233.160
Base-Backbone interact. energy: -0.966
local terms energy: -240.326204
where:
bonds (distance) C4'-P energy: -34.779
bonds (distance) P-C4' energy: -52.503
flat angles C4'-P-C4' energy: -50.112
flat angles P-C4'-P energy: -38.909
tors. eta vs tors. theta energy: -64.023
Dist. restrs. and SS energy: 1.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 366
Temperature: 1.028571
Total energy: -772.567532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.567532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.728710 (E_RNA)
where:
Base-Base interactions energy: -555.527
where: short stacking energy: -225.226
Base-Backbone interact. energy: -0.677
local terms energy: -219.523996
where:
bonds (distance) C4'-P energy: -41.633
bonds (distance) P-C4' energy: -42.512
flat angles C4'-P-C4' energy: -44.250
flat angles P-C4'-P energy: -33.660
tors. eta vs tors. theta energy: -57.469
Dist. restrs. and SS energy: 3.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 366
Temperature: 1.092857
Total energy: -722.329171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.329171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -723.102074 (E_RNA)
where:
Base-Base interactions energy: -495.830
where: short stacking energy: -214.110
Base-Backbone interact. energy: -0.340
local terms energy: -226.932551
where:
bonds (distance) C4'-P energy: -34.099
bonds (distance) P-C4' energy: -54.918
flat angles C4'-P-C4' energy: -45.316
flat angles P-C4'-P energy: -31.571
tors. eta vs tors. theta energy: -61.030
Dist. restrs. and SS energy: 0.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 366
Temperature: 1.157143
Total energy: -640.613223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.613223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.844313 (E_RNA)
where:
Base-Base interactions energy: -444.096
where: short stacking energy: -201.150
Base-Backbone interact. energy: -1.277
local terms energy: -196.471576
where:
bonds (distance) C4'-P energy: -38.479
bonds (distance) P-C4' energy: -36.459
flat angles C4'-P-C4' energy: -45.866
flat angles P-C4'-P energy: -29.330
tors. eta vs tors. theta energy: -46.337
Dist. restrs. and SS energy: 1.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 366
Temperature: 1.221429
Total energy: -613.887273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.887273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.989686 (E_RNA)
where:
Base-Base interactions energy: -417.847
where: short stacking energy: -171.988
Base-Backbone interact. energy: -0.684
local terms energy: -196.458987
where:
bonds (distance) C4'-P energy: -45.322
bonds (distance) P-C4' energy: -41.680
flat angles C4'-P-C4' energy: -48.597
flat angles P-C4'-P energy: -21.922
tors. eta vs tors. theta energy: -38.938
Dist. restrs. and SS energy: 1.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 366
Temperature: 1.285714
Total energy: -570.108935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.108935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.830661 (E_RNA)
where:
Base-Base interactions energy: -400.121
where: short stacking energy: -159.880
Base-Backbone interact. energy: -0.527
local terms energy: -171.182386
where:
bonds (distance) C4'-P energy: -49.028
bonds (distance) P-C4' energy: -30.755
flat angles C4'-P-C4' energy: -42.627
flat angles P-C4'-P energy: -11.994
tors. eta vs tors. theta energy: -36.779
Dist. restrs. and SS energy: 1.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 366
Temperature: 1.350000
Total energy: -553.015617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.015617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.267075 (E_RNA)
where:
Base-Base interactions energy: -373.664
where: short stacking energy: -170.123
Base-Backbone interact. energy: 1.118
local terms energy: -182.036560
where:
bonds (distance) C4'-P energy: -45.615
bonds (distance) P-C4' energy: -41.116
flat angles C4'-P-C4' energy: -33.179
flat angles P-C4'-P energy: -28.235
tors. eta vs tors. theta energy: -33.891
Dist. restrs. and SS energy: 1.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 367
Temperature: 0.900000
Total energy: -811.340685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.340685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.645227 (E_RNA)
where:
Base-Base interactions energy: -570.688
where: short stacking energy: -235.220
Base-Backbone interact. energy: -0.322
local terms energy: -241.635336
where:
bonds (distance) C4'-P energy: -46.226
bonds (distance) P-C4' energy: -47.349
flat angles C4'-P-C4' energy: -54.120
flat angles P-C4'-P energy: -34.187
tors. eta vs tors. theta energy: -59.753
Dist. restrs. and SS energy: 1.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 367
Temperature: 0.964286
Total energy: -823.588806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.588806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.587372 (E_RNA)
where:
Base-Base interactions energy: -583.293
where: short stacking energy: -232.013
Base-Backbone interact. energy: -0.340
local terms energy: -241.954049
where:
bonds (distance) C4'-P energy: -40.468
bonds (distance) P-C4' energy: -43.015
flat angles C4'-P-C4' energy: -57.440
flat angles P-C4'-P energy: -34.432
tors. eta vs tors. theta energy: -66.599
Dist. restrs. and SS energy: 1.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 367
Temperature: 1.028571
Total energy: -788.564866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.564866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.859371 (E_RNA)
where:
Base-Base interactions energy: -565.448
where: short stacking energy: -229.378
Base-Backbone interact. energy: -0.478
local terms energy: -225.933400
where:
bonds (distance) C4'-P energy: -43.272
bonds (distance) P-C4' energy: -36.920
flat angles C4'-P-C4' energy: -55.353
flat angles P-C4'-P energy: -33.167
tors. eta vs tors. theta energy: -57.221
Dist. restrs. and SS energy: 3.295 (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: 8
=====================================
Write number: 367
Temperature: 1.092857
Total energy: -729.310282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.310282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.581113 (E_RNA)
where:
Base-Base interactions energy: -521.791
where: short stacking energy: -217.918
Base-Backbone interact. energy: 0.534
local terms energy: -209.324066
where:
bonds (distance) C4'-P energy: -41.585
bonds (distance) P-C4' energy: -38.619
flat angles C4'-P-C4' energy: -35.869
flat angles P-C4'-P energy: -31.071
tors. eta vs tors. theta energy: -62.181
Dist. restrs. and SS energy: 1.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 367
Temperature: 1.157143
Total energy: -655.191045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.191045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.978836 (E_RNA)
where:
Base-Base interactions energy: -459.608
where: short stacking energy: -196.273
Base-Backbone interact. energy: 0.348
local terms energy: -196.719295
where:
bonds (distance) C4'-P energy: -22.943
bonds (distance) P-C4' energy: -46.259
flat angles C4'-P-C4' energy: -52.835
flat angles P-C4'-P energy: -28.312
tors. eta vs tors. theta energy: -46.369
Dist. restrs. and SS energy: 0.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 367
Temperature: 1.221429
Total energy: -617.743257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.743257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.146976 (E_RNA)
where:
Base-Base interactions energy: -429.790
where: short stacking energy: -174.353
Base-Backbone interact. energy: -0.437
local terms energy: -188.920663
where:
bonds (distance) C4'-P energy: -40.875
bonds (distance) P-C4' energy: -39.230
flat angles C4'-P-C4' energy: -34.224
flat angles P-C4'-P energy: -26.690
tors. eta vs tors. theta energy: -47.902
Dist. restrs. and SS energy: 1.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 367
Temperature: 1.285714
Total energy: -595.938880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.938880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.387022 (E_RNA)
where:
Base-Base interactions energy: -405.322
where: short stacking energy: -171.128
Base-Backbone interact. energy: -0.262
local terms energy: -191.802889
where:
bonds (distance) C4'-P energy: -38.267
bonds (distance) P-C4' energy: -42.473
flat angles C4'-P-C4' energy: -45.932
flat angles P-C4'-P energy: -27.856
tors. eta vs tors. theta energy: -37.274
Dist. restrs. and SS energy: 1.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 367
Temperature: 1.350000
Total energy: -559.540224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.540224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.790485 (E_RNA)
where:
Base-Base interactions energy: -382.328
where: short stacking energy: -162.486
Base-Backbone interact. energy: 1.461
local terms energy: -179.923339
where:
bonds (distance) C4'-P energy: -29.788
bonds (distance) P-C4' energy: -51.241
flat angles C4'-P-C4' energy: -32.778
flat angles P-C4'-P energy: -26.495
tors. eta vs tors. theta energy: -39.621
Dist. restrs. and SS energy: 1.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 368
Temperature: 0.900000
Total energy: -837.283508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.283508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.969534 (E_RNA)
where:
Base-Base interactions energy: -580.132
where: short stacking energy: -245.063
Base-Backbone interact. energy: -0.575
local terms energy: -259.261941
where:
bonds (distance) C4'-P energy: -46.394
bonds (distance) P-C4' energy: -51.583
flat angles C4'-P-C4' energy: -59.287
flat angles P-C4'-P energy: -33.594
tors. eta vs tors. theta energy: -68.404
Dist. restrs. and SS energy: 2.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 368
Temperature: 0.964286
Total energy: -826.298897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.298897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.626305 (E_RNA)
where:
Base-Base interactions energy: -572.537
where: short stacking energy: -237.301
Base-Backbone interact. energy: -0.843
local terms energy: -254.245738
where:
bonds (distance) C4'-P energy: -43.585
bonds (distance) P-C4' energy: -52.709
flat angles C4'-P-C4' energy: -57.510
flat angles P-C4'-P energy: -36.055
tors. eta vs tors. theta energy: -64.387
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: 3, replica: 3
=====================================
Write number: 368
Temperature: 1.028571
Total energy: -763.951722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.951722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.579955 (E_RNA)
where:
Base-Base interactions energy: -555.240
where: short stacking energy: -219.181
Base-Backbone interact. energy: -0.599
local terms energy: -211.741083
where:
bonds (distance) C4'-P energy: -35.621
bonds (distance) P-C4' energy: -46.630
flat angles C4'-P-C4' energy: -43.220
flat angles P-C4'-P energy: -35.292
tors. eta vs tors. theta energy: -50.978
Dist. restrs. and SS energy: 3.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 368
Temperature: 1.092857
Total energy: -674.948144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.948144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.679574 (E_RNA)
where:
Base-Base interactions energy: -462.231
where: short stacking energy: -182.620
Base-Backbone interact. energy: -2.106
local terms energy: -212.342683
where:
bonds (distance) C4'-P energy: -56.178
bonds (distance) P-C4' energy: -34.954
flat angles C4'-P-C4' energy: -41.113
flat angles P-C4'-P energy: -38.160
tors. eta vs tors. theta energy: -41.938
Dist. restrs. and SS energy: 1.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 368
Temperature: 1.157143
Total energy: -639.135471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.135471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.111972 (E_RNA)
where:
Base-Base interactions energy: -455.193
where: short stacking energy: -196.262
Base-Backbone interact. energy: -0.735
local terms energy: -184.184541
where:
bonds (distance) C4'-P energy: -32.128
bonds (distance) P-C4' energy: -36.103
flat angles C4'-P-C4' energy: -42.766
flat angles P-C4'-P energy: -27.203
tors. eta vs tors. theta energy: -45.984
Dist. restrs. and SS energy: 0.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 368
Temperature: 1.221429
Total energy: -588.526334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.526334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.108810 (E_RNA)
where:
Base-Base interactions energy: -407.884
where: short stacking energy: -183.704
Base-Backbone interact. energy: -0.470
local terms energy: -184.755093
where:
bonds (distance) C4'-P energy: -34.275
bonds (distance) P-C4' energy: -43.424
flat angles C4'-P-C4' energy: -34.995
flat angles P-C4'-P energy: -25.675
tors. eta vs tors. theta energy: -46.387
Dist. restrs. and SS energy: 4.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 368
Temperature: 1.285714
Total energy: -581.261960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.261960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.303419 (E_RNA)
where:
Base-Base interactions energy: -386.917
where: short stacking energy: -161.447
Base-Backbone interact. energy: -0.486
local terms energy: -196.899475
where:
bonds (distance) C4'-P energy: -43.207
bonds (distance) P-C4' energy: -38.024
flat angles C4'-P-C4' energy: -36.834
flat angles P-C4'-P energy: -39.243
tors. eta vs tors. theta energy: -39.591
Dist. restrs. and SS energy: 3.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 368
Temperature: 1.350000
Total energy: -561.258364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.258364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.205825 (E_RNA)
where:
Base-Base interactions energy: -389.301
where: short stacking energy: -144.011
Base-Backbone interact. energy: 0.777
local terms energy: -173.681805
where:
bonds (distance) C4'-P energy: -32.323
bonds (distance) P-C4' energy: -38.479
flat angles C4'-P-C4' energy: -38.861
flat angles P-C4'-P energy: -22.230
tors. eta vs tors. theta energy: -41.788
Dist. restrs. and SS energy: 0.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 369
Temperature: 0.900000
Total energy: -838.502993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.502993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.052987 (E_RNA)
where:
Base-Base interactions energy: -587.682
where: short stacking energy: -241.534
Base-Backbone interact. energy: -0.971
local terms energy: -252.400565
where:
bonds (distance) C4'-P energy: -45.759
bonds (distance) P-C4' energy: -51.144
flat angles C4'-P-C4' energy: -56.226
flat angles P-C4'-P energy: -28.706
tors. eta vs tors. theta energy: -70.565
Dist. restrs. and SS energy: 2.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 369
Temperature: 0.964286
Total energy: -773.100996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.100996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.898111 (E_RNA)
where:
Base-Base interactions energy: -541.808
where: short stacking energy: -215.999
Base-Backbone interact. energy: 0.758
local terms energy: -234.847946
where:
bonds (distance) C4'-P energy: -50.434
bonds (distance) P-C4' energy: -40.863
flat angles C4'-P-C4' energy: -50.132
flat angles P-C4'-P energy: -36.372
tors. eta vs tors. theta energy: -57.047
Dist. restrs. and SS energy: 2.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 369
Temperature: 1.028571
Total energy: -813.367243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.367243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.177818 (E_RNA)
where:
Base-Base interactions energy: -568.571
where: short stacking energy: -240.189
Base-Backbone interact. energy: -3.460
local terms energy: -243.147044
where:
bonds (distance) C4'-P energy: -51.547
bonds (distance) P-C4' energy: -41.559
flat angles C4'-P-C4' energy: -50.615
flat angles P-C4'-P energy: -34.746
tors. eta vs tors. theta energy: -64.680
Dist. restrs. and SS energy: 1.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 369
Temperature: 1.092857
Total energy: -656.833082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.833082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.494231 (E_RNA)
where:
Base-Base interactions energy: -473.067
where: short stacking energy: -203.011
Base-Backbone interact. energy: -0.889
local terms energy: -183.538737
where:
bonds (distance) C4'-P energy: -44.721
bonds (distance) P-C4' energy: -33.866
flat angles C4'-P-C4' energy: -37.863
flat angles P-C4'-P energy: -23.939
tors. eta vs tors. theta energy: -43.150
Dist. restrs. and SS energy: 0.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 369
Temperature: 1.157143
Total energy: -633.347801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.347801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.588933 (E_RNA)
where:
Base-Base interactions energy: -444.069
where: short stacking energy: -191.796
Base-Backbone interact. energy: 0.164
local terms energy: -190.683617
where:
bonds (distance) C4'-P energy: -28.309
bonds (distance) P-C4' energy: -42.512
flat angles C4'-P-C4' energy: -42.858
flat angles P-C4'-P energy: -28.210
tors. eta vs tors. theta energy: -48.794
Dist. restrs. and SS energy: 1.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 369
Temperature: 1.221429
Total energy: -630.636982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.636982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.454534 (E_RNA)
where:
Base-Base interactions energy: -455.031
where: short stacking energy: -188.752
Base-Backbone interact. energy: -0.738
local terms energy: -175.685270
where:
bonds (distance) C4'-P energy: -36.024
bonds (distance) P-C4' energy: -32.603
flat angles C4'-P-C4' energy: -41.520
flat angles P-C4'-P energy: -24.748
tors. eta vs tors. theta energy: -40.791
Dist. restrs. and SS energy: 0.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 369
Temperature: 1.285714
Total energy: -553.056361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.056361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.884766 (E_RNA)
where:
Base-Base interactions energy: -389.193
where: short stacking energy: -161.738
Base-Backbone interact. energy: -1.945
local terms energy: -164.746425
where:
bonds (distance) C4'-P energy: -32.229
bonds (distance) P-C4' energy: -34.413
flat angles C4'-P-C4' energy: -38.720
flat angles P-C4'-P energy: -25.356
tors. eta vs tors. theta energy: -34.028
Dist. restrs. and SS energy: 2.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 369
Temperature: 1.350000
Total energy: -550.219609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.219609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.558507 (E_RNA)
where:
Base-Base interactions energy: -389.428
where: short stacking energy: -155.240
Base-Backbone interact. energy: -0.526
local terms energy: -161.604948
where:
bonds (distance) C4'-P energy: -40.013
bonds (distance) P-C4' energy: -42.322
flat angles C4'-P-C4' energy: -30.358
flat angles P-C4'-P energy: -16.618
tors. eta vs tors. theta energy: -32.295
Dist. restrs. and SS energy: 1.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 370
Temperature: 0.900000
Total energy: -823.577977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.577977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.855302 (E_RNA)
where:
Base-Base interactions energy: -570.328
where: short stacking energy: -236.863
Base-Backbone interact. energy: -2.005
local terms energy: -253.522138
where:
bonds (distance) C4'-P energy: -48.730
bonds (distance) P-C4' energy: -50.036
flat angles C4'-P-C4' energy: -49.526
flat angles P-C4'-P energy: -39.046
tors. eta vs tors. theta energy: -66.185
Dist. restrs. and SS energy: 2.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 370
Temperature: 0.964286
Total energy: -809.763088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.763088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.150377 (E_RNA)
where:
Base-Base interactions energy: -576.212
where: short stacking energy: -243.751
Base-Backbone interact. energy: -0.522
local terms energy: -237.416056
where:
bonds (distance) C4'-P energy: -38.807
bonds (distance) P-C4' energy: -41.557
flat angles C4'-P-C4' energy: -54.042
flat angles P-C4'-P energy: -38.862
tors. eta vs tors. theta energy: -64.148
Dist. restrs. and SS energy: 4.387 (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: 5
=====================================
Write number: 370
Temperature: 1.028571
Total energy: -814.361423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.361423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.516197 (E_RNA)
where:
Base-Base interactions energy: -584.767
where: short stacking energy: -247.825
Base-Backbone interact. energy: -2.953
local terms energy: -228.795889
where:
bonds (distance) C4'-P energy: -36.173
bonds (distance) P-C4' energy: -46.435
flat angles C4'-P-C4' energy: -45.551
flat angles P-C4'-P energy: -39.132
tors. eta vs tors. theta energy: -61.505
Dist. restrs. and SS energy: 2.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 370
Temperature: 1.092857
Total energy: -667.037945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.037945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.027901 (E_RNA)
where:
Base-Base interactions energy: -465.237
where: short stacking energy: -197.739
Base-Backbone interact. energy: -0.692
local terms energy: -202.098836
where:
bonds (distance) C4'-P energy: -47.266
bonds (distance) P-C4' energy: -40.024
flat angles C4'-P-C4' energy: -49.444
flat angles P-C4'-P energy: -18.691
tors. eta vs tors. theta energy: -46.675
Dist. restrs. and SS energy: 0.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 370
Temperature: 1.157143
Total energy: -688.958433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.958433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.597073 (E_RNA)
where:
Base-Base interactions energy: -476.660
where: short stacking energy: -202.815
Base-Backbone interact. energy: -0.609
local terms energy: -212.328183
where:
bonds (distance) C4'-P energy: -38.439
bonds (distance) P-C4' energy: -42.902
flat angles C4'-P-C4' energy: -43.864
flat angles P-C4'-P energy: -29.870
tors. eta vs tors. theta energy: -57.254
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: 6
=====================================
Write number: 370
Temperature: 1.221429
Total energy: -621.428262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.428262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.396277 (E_RNA)
where:
Base-Base interactions energy: -439.758
where: short stacking energy: -184.911
Base-Backbone interact. energy: -0.304
local terms energy: -182.334348
where:
bonds (distance) C4'-P energy: -29.805
bonds (distance) P-C4' energy: -43.436
flat angles C4'-P-C4' energy: -40.731
flat angles P-C4'-P energy: -26.278
tors. eta vs tors. theta energy: -42.084
Dist. restrs. and SS energy: 0.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 370
Temperature: 1.285714
Total energy: -580.387165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.387165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.777124 (E_RNA)
where:
Base-Base interactions energy: -393.372
where: short stacking energy: -162.129
Base-Backbone interact. energy: -0.986
local terms energy: -187.419061
where:
bonds (distance) C4'-P energy: -39.562
bonds (distance) P-C4' energy: -36.085
flat angles C4'-P-C4' energy: -42.561
flat angles P-C4'-P energy: -34.701
tors. eta vs tors. theta energy: -34.509
Dist. restrs. and SS energy: 1.390 (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: 370
Temperature: 1.350000
Total energy: -533.315137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.315137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.955795 (E_RNA)
where:
Base-Base interactions energy: -375.084
where: short stacking energy: -146.972
Base-Backbone interact. energy: -0.174
local terms energy: -158.697969
where:
bonds (distance) C4'-P energy: -37.335
bonds (distance) P-C4' energy: -38.491
flat angles C4'-P-C4' energy: -39.283
flat angles P-C4'-P energy: -13.463
tors. eta vs tors. theta energy: -30.125
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: 1, replica: 4
=====================================
Write number: 371
Temperature: 0.900000
Total energy: -828.642081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.642081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.443339 (E_RNA)
where:
Base-Base interactions energy: -580.890
where: short stacking energy: -250.199
Base-Backbone interact. energy: -0.174
local terms energy: -249.380040
where:
bonds (distance) C4'-P energy: -45.700
bonds (distance) P-C4' energy: -42.521
flat angles C4'-P-C4' energy: -51.724
flat angles P-C4'-P energy: -38.565
tors. eta vs tors. theta energy: -70.870
Dist. restrs. and SS energy: 1.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 371
Temperature: 0.964286
Total energy: -798.669317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.669317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.475047 (E_RNA)
where:
Base-Base interactions energy: -559.217
where: short stacking energy: -235.032
Base-Backbone interact. energy: -1.652
local terms energy: -239.606191
where:
bonds (distance) C4'-P energy: -49.799
bonds (distance) P-C4' energy: -50.120
flat angles C4'-P-C4' energy: -49.936
flat angles P-C4'-P energy: -34.265
tors. eta vs tors. theta energy: -55.486
Dist. restrs. and SS energy: 1.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 371
Temperature: 1.028571
Total energy: -795.516582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.516582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.560274 (E_RNA)
where:
Base-Base interactions energy: -573.014
where: short stacking energy: -240.708
Base-Backbone interact. energy: -1.794
local terms energy: -221.753101
where:
bonds (distance) C4'-P energy: -43.227
bonds (distance) P-C4' energy: -35.723
flat angles C4'-P-C4' energy: -51.264
flat angles P-C4'-P energy: -35.294
tors. eta vs tors. theta energy: -56.245
Dist. restrs. and SS energy: 1.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 371
Temperature: 1.092857
Total energy: -674.564407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.564407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.681925 (E_RNA)
where:
Base-Base interactions energy: -463.291
where: short stacking energy: -196.393
Base-Backbone interact. energy: -0.360
local terms energy: -213.030904
where:
bonds (distance) C4'-P energy: -37.086
bonds (distance) P-C4' energy: -48.050
flat angles C4'-P-C4' energy: -44.525
flat angles P-C4'-P energy: -28.237
tors. eta vs tors. theta energy: -55.133
Dist. restrs. and SS energy: 2.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 371
Temperature: 1.157143
Total energy: -678.634647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.634647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.392097 (E_RNA)
where:
Base-Base interactions energy: -458.282
where: short stacking energy: -203.739
Base-Backbone interact. energy: -1.416
local terms energy: -219.693709
where:
bonds (distance) C4'-P energy: -38.314
bonds (distance) P-C4' energy: -43.508
flat angles C4'-P-C4' energy: -50.275
flat angles P-C4'-P energy: -35.044
tors. eta vs tors. theta energy: -52.553
Dist. restrs. and SS energy: 0.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 371
Temperature: 1.221429
Total energy: -584.610289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.610289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.255601 (E_RNA)
where:
Base-Base interactions energy: -405.796
where: short stacking energy: -164.744
Base-Backbone interact. energy: -0.894
local terms energy: -180.565841
where:
bonds (distance) C4'-P energy: -30.909
bonds (distance) P-C4' energy: -36.480
flat angles C4'-P-C4' energy: -48.319
flat angles P-C4'-P energy: -29.616
tors. eta vs tors. theta energy: -35.241
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: 7, replica: 2
=====================================
Write number: 371
Temperature: 1.285714
Total energy: -576.333966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.333966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.448486 (E_RNA)
where:
Base-Base interactions energy: -388.367
where: short stacking energy: -170.923
Base-Backbone interact. energy: -0.435
local terms energy: -188.645909
where:
bonds (distance) C4'-P energy: -39.294
bonds (distance) P-C4' energy: -42.668
flat angles C4'-P-C4' energy: -32.251
flat angles P-C4'-P energy: -30.882
tors. eta vs tors. theta energy: -43.551
Dist. restrs. and SS energy: 1.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 371
Temperature: 1.350000
Total energy: -530.527141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.527141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.227809 (E_RNA)
where:
Base-Base interactions energy: -366.268
where: short stacking energy: -154.056
Base-Backbone interact. energy: 1.347
local terms energy: -168.306712
where:
bonds (distance) C4'-P energy: -37.240
bonds (distance) P-C4' energy: -40.453
flat angles C4'-P-C4' energy: -34.270
flat angles P-C4'-P energy: -20.766
tors. eta vs tors. theta energy: -35.578
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: 1, replica: 4
=====================================
Write number: 372
Temperature: 0.900000
Total energy: -830.978353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.978353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.797234 (E_RNA)
where:
Base-Base interactions energy: -589.905
where: short stacking energy: -247.931
Base-Backbone interact. energy: -1.351
local terms energy: -241.540805
where:
bonds (distance) C4'-P energy: -43.477
bonds (distance) P-C4' energy: -49.019
flat angles C4'-P-C4' energy: -48.043
flat angles P-C4'-P energy: -30.898
tors. eta vs tors. theta energy: -70.104
Dist. restrs. and SS energy: 1.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 372
Temperature: 0.964286
Total energy: -788.954997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.954997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.560650 (E_RNA)
where:
Base-Base interactions energy: -561.022
where: short stacking energy: -225.012
Base-Backbone interact. energy: -1.903
local terms energy: -227.634925
where:
bonds (distance) C4'-P energy: -46.026
bonds (distance) P-C4' energy: -42.627
flat angles C4'-P-C4' energy: -49.193
flat angles P-C4'-P energy: -39.242
tors. eta vs tors. theta energy: -50.546
Dist. restrs. and SS energy: 1.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 372
Temperature: 1.028571
Total energy: -788.259607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.259607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.847765 (E_RNA)
where:
Base-Base interactions energy: -569.695
where: short stacking energy: -234.526
Base-Backbone interact. energy: -1.243
local terms energy: -218.909951
where:
bonds (distance) C4'-P energy: -39.394
bonds (distance) P-C4' energy: -37.720
flat angles C4'-P-C4' energy: -52.781
flat angles P-C4'-P energy: -27.620
tors. eta vs tors. theta energy: -61.394
Dist. restrs. and SS energy: 1.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 372
Temperature: 1.092857
Total energy: -666.462420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.462420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.183246 (E_RNA)
where:
Base-Base interactions energy: -463.142
where: short stacking energy: -212.184
Base-Backbone interact. energy: -1.654
local terms energy: -203.387254
where:
bonds (distance) C4'-P energy: -42.052
bonds (distance) P-C4' energy: -40.946
flat angles C4'-P-C4' energy: -39.529
flat angles P-C4'-P energy: -26.197
tors. eta vs tors. theta energy: -54.663
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: 5, replica: 8
=====================================
Write number: 372
Temperature: 1.157143
Total energy: -664.989594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.989594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.161929 (E_RNA)
where:
Base-Base interactions energy: -451.509
where: short stacking energy: -196.223
Base-Backbone interact. energy: -1.909
local terms energy: -212.743296
where:
bonds (distance) C4'-P energy: -30.970
bonds (distance) P-C4' energy: -44.803
flat angles C4'-P-C4' energy: -42.231
flat angles P-C4'-P energy: -34.979
tors. eta vs tors. theta energy: -59.760
Dist. restrs. and SS energy: 1.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 372
Temperature: 1.221429
Total energy: -585.846719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.846719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.669228 (E_RNA)
where:
Base-Base interactions energy: -406.823
where: short stacking energy: -168.121
Base-Backbone interact. energy: -0.420
local terms energy: -179.425702
where:
bonds (distance) C4'-P energy: -35.268
bonds (distance) P-C4' energy: -39.243
flat angles C4'-P-C4' energy: -44.234
flat angles P-C4'-P energy: -27.297
tors. eta vs tors. theta energy: -33.384
Dist. restrs. and SS energy: 0.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 372
Temperature: 1.285714
Total energy: -575.739950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.739950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.832802 (E_RNA)
where:
Base-Base interactions energy: -395.995
where: short stacking energy: -169.330
Base-Backbone interact. energy: -0.443
local terms energy: -180.395151
where:
bonds (distance) C4'-P energy: -30.364
bonds (distance) P-C4' energy: -38.686
flat angles C4'-P-C4' energy: -42.710
flat angles P-C4'-P energy: -24.317
tors. eta vs tors. theta energy: -44.318
Dist. restrs. and SS energy: 1.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 372
Temperature: 1.350000
Total energy: -503.336917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.336917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.911547 (E_RNA)
where:
Base-Base interactions energy: -352.683
where: short stacking energy: -137.191
Base-Backbone interact. energy: -0.849
local terms energy: -151.379656
where:
bonds (distance) C4'-P energy: -30.212
bonds (distance) P-C4' energy: -42.175
flat angles C4'-P-C4' energy: -34.101
flat angles P-C4'-P energy: -22.083
tors. eta vs tors. theta energy: -22.808
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: 1, replica: 4
=====================================
Write number: 373
Temperature: 0.900000
Total energy: -832.690761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.690761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.308853 (E_RNA)
where:
Base-Base interactions energy: -587.173
where: short stacking energy: -253.957
Base-Backbone interact. energy: -0.389
local terms energy: -246.746680
where:
bonds (distance) C4'-P energy: -49.588
bonds (distance) P-C4' energy: -41.972
flat angles C4'-P-C4' energy: -49.767
flat angles P-C4'-P energy: -33.174
tors. eta vs tors. theta energy: -72.246
Dist. restrs. and SS energy: 1.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 373
Temperature: 0.964286
Total energy: -790.419754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.419754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.381773 (E_RNA)
where:
Base-Base interactions energy: -562.329
where: short stacking energy: -231.749
Base-Backbone interact. energy: -1.306
local terms energy: -229.746842
where:
bonds (distance) C4'-P energy: -40.926
bonds (distance) P-C4' energy: -45.923
flat angles C4'-P-C4' energy: -49.669
flat angles P-C4'-P energy: -35.129
tors. eta vs tors. theta energy: -58.099
Dist. restrs. and SS energy: 2.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 373
Temperature: 1.028571
Total energy: -759.670935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.670935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -763.946589 (E_RNA)
where:
Base-Base interactions energy: -534.443
where: short stacking energy: -221.540
Base-Backbone interact. energy: -2.852
local terms energy: -226.652437
where:
bonds (distance) C4'-P energy: -37.417
bonds (distance) P-C4' energy: -53.062
flat angles C4'-P-C4' energy: -47.864
flat angles P-C4'-P energy: -33.028
tors. eta vs tors. theta energy: -55.282
Dist. restrs. and SS energy: 4.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 373
Temperature: 1.092857
Total energy: -655.182089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.182089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.634185 (E_RNA)
where:
Base-Base interactions energy: -454.144
where: short stacking energy: -200.052
Base-Backbone interact. energy: -0.410
local terms energy: -202.079976
where:
bonds (distance) C4'-P energy: -40.890
bonds (distance) P-C4' energy: -44.380
flat angles C4'-P-C4' energy: -41.145
flat angles P-C4'-P energy: -22.797
tors. eta vs tors. theta energy: -52.868
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: 5, replica: 1
=====================================
Write number: 373
Temperature: 1.157143
Total energy: -635.552146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.552146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.298225 (E_RNA)
where:
Base-Base interactions energy: -448.348
where: short stacking energy: -202.662
Base-Backbone interact. energy: -1.352
local terms energy: -186.597508
where:
bonds (distance) C4'-P energy: -33.527
bonds (distance) P-C4' energy: -40.328
flat angles C4'-P-C4' energy: -40.194
flat angles P-C4'-P energy: -27.526
tors. eta vs tors. theta energy: -45.022
Dist. restrs. and SS energy: 0.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 373
Temperature: 1.221429
Total energy: -603.425036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.425036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.088080 (E_RNA)
where:
Base-Base interactions energy: -433.328
where: short stacking energy: -185.215
Base-Backbone interact. energy: -0.740
local terms energy: -170.020114
where:
bonds (distance) C4'-P energy: -38.727
bonds (distance) P-C4' energy: -24.605
flat angles C4'-P-C4' energy: -38.876
flat angles P-C4'-P energy: -30.911
tors. eta vs tors. theta energy: -36.901
Dist. restrs. and SS energy: 0.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 373
Temperature: 1.285714
Total energy: -587.086972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.086972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.233061 (E_RNA)
where:
Base-Base interactions energy: -406.949
where: short stacking energy: -172.808
Base-Backbone interact. energy: 0.025
local terms energy: -181.308755
where:
bonds (distance) C4'-P energy: -45.294
bonds (distance) P-C4' energy: -32.351
flat angles C4'-P-C4' energy: -38.525
flat angles P-C4'-P energy: -26.240
tors. eta vs tors. theta energy: -38.899
Dist. restrs. and SS energy: 1.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 373
Temperature: 1.350000
Total energy: -475.724003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.724003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.117309 (E_RNA)
where:
Base-Base interactions energy: -319.266
where: short stacking energy: -144.750
Base-Backbone interact. energy: -0.517
local terms energy: -159.333640
where:
bonds (distance) C4'-P energy: -27.532
bonds (distance) P-C4' energy: -35.961
flat angles C4'-P-C4' energy: -35.265
flat angles P-C4'-P energy: -27.795
tors. eta vs tors. theta energy: -32.780
Dist. restrs. and SS energy: 3.393 (S_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: 374
Temperature: 0.900000
Total energy: -819.908899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.908899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.795524 (E_RNA)
where:
Base-Base interactions energy: -588.577
where: short stacking energy: -242.019
Base-Backbone interact. energy: -1.017
local terms energy: -232.202029
where:
bonds (distance) C4'-P energy: -42.140
bonds (distance) P-C4' energy: -41.129
flat angles C4'-P-C4' energy: -48.979
flat angles P-C4'-P energy: -38.200
tors. eta vs tors. theta energy: -61.754
Dist. restrs. and SS energy: 1.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 374
Temperature: 0.964286
Total energy: -809.887021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.887021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.098714 (E_RNA)
where:
Base-Base interactions energy: -568.334
where: short stacking energy: -242.302
Base-Backbone interact. energy: -0.044
local terms energy: -243.720997
where:
bonds (distance) C4'-P energy: -41.421
bonds (distance) P-C4' energy: -47.657
flat angles C4'-P-C4' energy: -52.590
flat angles P-C4'-P energy: -32.956
tors. eta vs tors. theta energy: -69.097
Dist. restrs. and SS energy: 2.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 374
Temperature: 1.028571
Total energy: -775.951109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.951109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.256005 (E_RNA)
where:
Base-Base interactions energy: -551.209
where: short stacking energy: -223.205
Base-Backbone interact. energy: -0.944
local terms energy: -232.103016
where:
bonds (distance) C4'-P energy: -38.116
bonds (distance) P-C4' energy: -39.462
flat angles C4'-P-C4' energy: -58.045
flat angles P-C4'-P energy: -34.222
tors. eta vs tors. theta energy: -62.258
Dist. restrs. and SS energy: 8.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 374
Temperature: 1.092857
Total energy: -642.704260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.704260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.538338 (E_RNA)
where:
Base-Base interactions energy: -454.659
where: short stacking energy: -195.896
Base-Backbone interact. energy: -0.299
local terms energy: -189.580082
where:
bonds (distance) C4'-P energy: -41.583
bonds (distance) P-C4' energy: -45.099
flat angles C4'-P-C4' energy: -33.935
flat angles P-C4'-P energy: -21.965
tors. eta vs tors. theta energy: -46.997
Dist. restrs. and SS energy: 1.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 374
Temperature: 1.157143
Total energy: -659.607374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.607374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.420391 (E_RNA)
where:
Base-Base interactions energy: -462.125
where: short stacking energy: -219.200
Base-Backbone interact. energy: -1.112
local terms energy: -197.183215
where:
bonds (distance) C4'-P energy: -35.247
bonds (distance) P-C4' energy: -31.543
flat angles C4'-P-C4' energy: -44.249
flat angles P-C4'-P energy: -33.206
tors. eta vs tors. theta energy: -52.939
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: 6, replica: 6
=====================================
Write number: 374
Temperature: 1.221429
Total energy: -633.457941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.457941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.331437 (E_RNA)
where:
Base-Base interactions energy: -457.505
where: short stacking energy: -194.241
Base-Backbone interact. energy: -0.176
local terms energy: -177.650808
where:
bonds (distance) C4'-P energy: -30.000
bonds (distance) P-C4' energy: -41.388
flat angles C4'-P-C4' energy: -38.760
flat angles P-C4'-P energy: -25.869
tors. eta vs tors. theta energy: -41.634
Dist. restrs. and SS energy: 1.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 374
Temperature: 1.285714
Total energy: -493.735156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.735156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.959474 (E_RNA)
where:
Base-Base interactions energy: -329.469
where: short stacking energy: -133.377
Base-Backbone interact. energy: -0.858
local terms energy: -166.633250
where:
bonds (distance) C4'-P energy: -37.903
bonds (distance) P-C4' energy: -31.629
flat angles C4'-P-C4' energy: -47.064
flat angles P-C4'-P energy: -25.108
tors. eta vs tors. theta energy: -24.928
Dist. restrs. and SS energy: 3.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 374
Temperature: 1.350000
Total energy: -556.762430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.762430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.421625 (E_RNA)
where:
Base-Base interactions energy: -381.347
where: short stacking energy: -162.172
Base-Backbone interact. energy: -0.069
local terms energy: -176.005705
where:
bonds (distance) C4'-P energy: -42.010
bonds (distance) P-C4' energy: -37.456
flat angles C4'-P-C4' energy: -47.581
flat angles P-C4'-P energy: -18.782
tors. eta vs tors. theta energy: -30.177
Dist. restrs. and SS energy: 0.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 375
Temperature: 0.900000
Total energy: -809.174306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.174306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.375019 (E_RNA)
where:
Base-Base interactions energy: -565.706
where: short stacking energy: -225.464
Base-Backbone interact. energy: -1.402
local terms energy: -243.267417
where:
bonds (distance) C4'-P energy: -41.819
bonds (distance) P-C4' energy: -45.554
flat angles C4'-P-C4' energy: -55.689
flat angles P-C4'-P energy: -34.075
tors. eta vs tors. theta energy: -66.130
Dist. restrs. and SS energy: 1.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 375
Temperature: 0.964286
Total energy: -798.570011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.570011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.890166 (E_RNA)
where:
Base-Base interactions energy: -565.790
where: short stacking energy: -241.050
Base-Backbone interact. energy: -3.834
local terms energy: -230.266004
where:
bonds (distance) C4'-P energy: -38.162
bonds (distance) P-C4' energy: -44.920
flat angles C4'-P-C4' energy: -47.094
flat angles P-C4'-P energy: -33.621
tors. eta vs tors. theta energy: -66.470
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: 3, replica: 3
=====================================
Write number: 375
Temperature: 1.028571
Total energy: -762.736937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.736937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.653582 (E_RNA)
where:
Base-Base interactions energy: -550.742
where: short stacking energy: -220.811
Base-Backbone interact. energy: -1.481
local terms energy: -214.430360
where:
bonds (distance) C4'-P energy: -33.960
bonds (distance) P-C4' energy: -44.256
flat angles C4'-P-C4' energy: -54.287
flat angles P-C4'-P energy: -25.602
tors. eta vs tors. theta energy: -56.326
Dist. restrs. and SS energy: 3.917 (S_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: 375
Temperature: 1.092857
Total energy: -679.087241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.087241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.684688 (E_RNA)
where:
Base-Base interactions energy: -464.972
where: short stacking energy: -211.944
Base-Backbone interact. energy: 1.108
local terms energy: -215.821368
where:
bonds (distance) C4'-P energy: -37.222
bonds (distance) P-C4' energy: -48.860
flat angles C4'-P-C4' energy: -48.298
flat angles P-C4'-P energy: -25.407
tors. eta vs tors. theta energy: -56.034
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: 1
=====================================
Write number: 375
Temperature: 1.157143
Total energy: -651.929675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.929675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.315593 (E_RNA)
where:
Base-Base interactions energy: -454.622
where: short stacking energy: -214.461
Base-Backbone interact. energy: -0.905
local terms energy: -197.788800
where:
bonds (distance) C4'-P energy: -38.215
bonds (distance) P-C4' energy: -36.503
flat angles C4'-P-C4' energy: -38.401
flat angles P-C4'-P energy: -28.292
tors. eta vs tors. theta energy: -56.378
Dist. restrs. and SS energy: 1.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 375
Temperature: 1.221429
Total energy: -626.096151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.096151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.044958 (E_RNA)
where:
Base-Base interactions energy: -425.399
where: short stacking energy: -159.398
Base-Backbone interact. energy: -0.137
local terms energy: -201.508542
where:
bonds (distance) C4'-P energy: -38.974
bonds (distance) P-C4' energy: -42.183
flat angles C4'-P-C4' energy: -49.717
flat angles P-C4'-P energy: -29.257
tors. eta vs tors. theta energy: -41.379
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: 7, replica: 7
=====================================
Write number: 375
Temperature: 1.285714
Total energy: -521.052601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.052601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.216373 (E_RNA)
where:
Base-Base interactions energy: -357.310
where: short stacking energy: -133.576
Base-Backbone interact. energy: 0.099
local terms energy: -165.005822
where:
bonds (distance) C4'-P energy: -37.683
bonds (distance) P-C4' energy: -42.806
flat angles C4'-P-C4' energy: -30.170
flat angles P-C4'-P energy: -28.531
tors. eta vs tors. theta energy: -25.815
Dist. restrs. and SS energy: 1.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 375
Temperature: 1.350000
Total energy: -528.016751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.016751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.994153 (E_RNA)
where:
Base-Base interactions energy: -353.903
where: short stacking energy: -142.186
Base-Backbone interact. energy: -1.098
local terms energy: -173.993318
where:
bonds (distance) C4'-P energy: -41.144
bonds (distance) P-C4' energy: -34.409
flat angles C4'-P-C4' energy: -37.287
flat angles P-C4'-P energy: -33.396
tors. eta vs tors. theta energy: -27.757
Dist. restrs. and SS energy: 0.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 376
Temperature: 0.900000
Total energy: -827.694071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.694071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.641472 (E_RNA)
where:
Base-Base interactions energy: -572.385
where: short stacking energy: -241.589
Base-Backbone interact. energy: -1.906
local terms energy: -255.350637
where:
bonds (distance) C4'-P energy: -44.648
bonds (distance) P-C4' energy: -46.555
flat angles C4'-P-C4' energy: -53.799
flat angles P-C4'-P energy: -39.056
tors. eta vs tors. theta energy: -71.293
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: 2, replica: 5
=====================================
Write number: 376
Temperature: 0.964286
Total energy: -791.147703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.147703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.635365 (E_RNA)
where:
Base-Base interactions energy: -569.839
where: short stacking energy: -231.118
Base-Backbone interact. energy: -3.844
local terms energy: -219.952358
where:
bonds (distance) C4'-P energy: -34.445
bonds (distance) P-C4' energy: -43.492
flat angles C4'-P-C4' energy: -43.019
flat angles P-C4'-P energy: -36.243
tors. eta vs tors. theta energy: -62.753
Dist. restrs. and SS energy: 2.488 (S_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: 1.028571
Total energy: -790.048811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.048811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.009184 (E_RNA)
where:
Base-Base interactions energy: -561.140
where: short stacking energy: -236.908
Base-Backbone interact. energy: -2.169
local terms energy: -230.700037
where:
bonds (distance) C4'-P energy: -38.721
bonds (distance) P-C4' energy: -42.856
flat angles C4'-P-C4' energy: -48.618
flat angles P-C4'-P energy: -38.089
tors. eta vs tors. theta energy: -62.415
Dist. restrs. and SS energy: 3.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 376
Temperature: 1.092857
Total energy: -650.040254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.040254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.796715 (E_RNA)
where:
Base-Base interactions energy: -452.212
where: short stacking energy: -200.020
Base-Backbone interact. energy: -0.921
local terms energy: -198.663452
where:
bonds (distance) C4'-P energy: -35.665
bonds (distance) P-C4' energy: -40.824
flat angles C4'-P-C4' energy: -37.693
flat angles P-C4'-P energy: -33.362
tors. eta vs tors. theta energy: -51.120
Dist. restrs. and SS energy: 1.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 376
Temperature: 1.157143
Total energy: -628.108647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.108647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.254150 (E_RNA)
where:
Base-Base interactions energy: -446.695
where: short stacking energy: -188.401
Base-Backbone interact. energy: 2.158
local terms energy: -184.717268
where:
bonds (distance) C4'-P energy: -37.229
bonds (distance) P-C4' energy: -41.559
flat angles C4'-P-C4' energy: -42.159
flat angles P-C4'-P energy: -28.359
tors. eta vs tors. theta energy: -35.411
Dist. restrs. and SS energy: 1.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 376
Temperature: 1.221429
Total energy: -643.414445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.414445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.837395 (E_RNA)
where:
Base-Base interactions energy: -446.582
where: short stacking energy: -181.235
Base-Backbone interact. energy: -1.456
local terms energy: -195.799241
where:
bonds (distance) C4'-P energy: -41.706
bonds (distance) P-C4' energy: -37.807
flat angles C4'-P-C4' energy: -43.306
flat angles P-C4'-P energy: -23.575
tors. eta vs tors. theta energy: -49.406
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: 7, replica: 7
=====================================
Write number: 376
Temperature: 1.285714
Total energy: -510.895211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.895211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.787659 (E_RNA)
where:
Base-Base interactions energy: -362.950
where: short stacking energy: -142.623
Base-Backbone interact. energy: -0.174
local terms energy: -148.663653
where:
bonds (distance) C4'-P energy: -31.001
bonds (distance) P-C4' energy: -35.835
flat angles C4'-P-C4' energy: -34.324
flat angles P-C4'-P energy: -25.985
tors. eta vs tors. theta energy: -21.519
Dist. restrs. and SS energy: 0.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 376
Temperature: 1.350000
Total energy: -546.758785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.758785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.605070 (E_RNA)
where:
Base-Base interactions energy: -370.231
where: short stacking energy: -161.278
Base-Backbone interact. energy: -0.822
local terms energy: -176.552136
where:
bonds (distance) C4'-P energy: -34.124
bonds (distance) P-C4' energy: -36.934
flat angles C4'-P-C4' energy: -45.296
flat angles P-C4'-P energy: -25.006
tors. eta vs tors. theta energy: -35.193
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: 1, replica: 4
=====================================
Write number: 377
Temperature: 0.900000
Total energy: -832.171261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.171261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.637186 (E_RNA)
where:
Base-Base interactions energy: -585.329
where: short stacking energy: -249.100
Base-Backbone interact. energy: -0.634
local terms energy: -247.673911
where:
bonds (distance) C4'-P energy: -46.084
bonds (distance) P-C4' energy: -48.831
flat angles C4'-P-C4' energy: -49.945
flat angles P-C4'-P energy: -34.040
tors. eta vs tors. theta energy: -68.774
Dist. restrs. and SS energy: 1.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 377
Temperature: 0.964286
Total energy: -798.724700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.724700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.730470 (E_RNA)
where:
Base-Base interactions energy: -558.933
where: short stacking energy: -231.204
Base-Backbone interact. energy: -1.134
local terms energy: -239.663702
where:
bonds (distance) C4'-P energy: -38.955
bonds (distance) P-C4' energy: -50.490
flat angles C4'-P-C4' energy: -49.146
flat angles P-C4'-P energy: -37.101
tors. eta vs tors. theta energy: -63.971
Dist. restrs. and SS energy: 1.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 377
Temperature: 1.028571
Total energy: -781.453924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.453924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.187182 (E_RNA)
where:
Base-Base interactions energy: -565.246
where: short stacking energy: -237.414
Base-Backbone interact. energy: -0.178
local terms energy: -219.763678
where:
bonds (distance) C4'-P energy: -39.203
bonds (distance) P-C4' energy: -46.606
flat angles C4'-P-C4' energy: -46.622
flat angles P-C4'-P energy: -26.384
tors. eta vs tors. theta energy: -60.949
Dist. restrs. and SS energy: 3.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 377
Temperature: 1.092857
Total energy: -649.254393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.254393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.534686 (E_RNA)
where:
Base-Base interactions energy: -466.366
where: short stacking energy: -185.883
Base-Backbone interact. energy: -1.459
local terms energy: -182.709816
where:
bonds (distance) C4'-P energy: -27.511
bonds (distance) P-C4' energy: -46.832
flat angles C4'-P-C4' energy: -43.791
flat angles P-C4'-P energy: -20.192
tors. eta vs tors. theta energy: -44.384
Dist. restrs. and SS energy: 1.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 377
Temperature: 1.157143
Total energy: -637.006976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.006976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.595189 (E_RNA)
where:
Base-Base interactions energy: -448.022
where: short stacking energy: -191.315
Base-Backbone interact. energy: 1.433
local terms energy: -191.005686
where:
bonds (distance) C4'-P energy: -39.553
bonds (distance) P-C4' energy: -28.009
flat angles C4'-P-C4' energy: -41.987
flat angles P-C4'-P energy: -30.841
tors. eta vs tors. theta energy: -50.616
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: 6, replica: 1
=====================================
Write number: 377
Temperature: 1.221429
Total energy: -632.853070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.853070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.856040 (E_RNA)
where:
Base-Base interactions energy: -439.085
where: short stacking energy: -196.412
Base-Backbone interact. energy: -0.245
local terms energy: -194.526030
where:
bonds (distance) C4'-P energy: -37.556
bonds (distance) P-C4' energy: -35.176
flat angles C4'-P-C4' energy: -40.751
flat angles P-C4'-P energy: -30.662
tors. eta vs tors. theta energy: -50.380
Dist. restrs. and SS energy: 1.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 377
Temperature: 1.285714
Total energy: -510.132883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.132883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.649784 (E_RNA)
where:
Base-Base interactions energy: -358.370
where: short stacking energy: -140.815
Base-Backbone interact. energy: -0.535
local terms energy: -152.744548
where:
bonds (distance) C4'-P energy: -33.471
bonds (distance) P-C4' energy: -30.027
flat angles C4'-P-C4' energy: -37.696
flat angles P-C4'-P energy: -28.014
tors. eta vs tors. theta energy: -23.537
Dist. restrs. and SS energy: 1.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 377
Temperature: 1.350000
Total energy: -540.362745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.362745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.279548 (E_RNA)
where:
Base-Base interactions energy: -391.601
where: short stacking energy: -163.049
Base-Backbone interact. energy: -0.805
local terms energy: -148.873260
where:
bonds (distance) C4'-P energy: -33.126
bonds (distance) P-C4' energy: -38.858
flat angles C4'-P-C4' energy: -28.004
flat angles P-C4'-P energy: -18.045
tors. eta vs tors. theta energy: -30.840
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: 1, replica: 5
=====================================
Write number: 378
Temperature: 0.900000
Total energy: -833.060527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.060527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.064097 (E_RNA)
where:
Base-Base interactions energy: -594.293
where: short stacking energy: -243.640
Base-Backbone interact. energy: -2.301
local terms energy: -237.470903
where:
bonds (distance) C4'-P energy: -44.454
bonds (distance) P-C4' energy: -44.167
flat angles C4'-P-C4' energy: -49.429
flat angles P-C4'-P energy: -34.545
tors. eta vs tors. theta energy: -64.877
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: 2, replica: 4
=====================================
Write number: 378
Temperature: 0.964286
Total energy: -810.086240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.086240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.328861 (E_RNA)
where:
Base-Base interactions energy: -582.348
where: short stacking energy: -242.990
Base-Backbone interact. energy: -0.676
local terms energy: -228.304907
where:
bonds (distance) C4'-P energy: -34.374
bonds (distance) P-C4' energy: -46.316
flat angles C4'-P-C4' energy: -47.574
flat angles P-C4'-P energy: -34.600
tors. eta vs tors. theta energy: -65.442
Dist. restrs. and SS energy: 1.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 378
Temperature: 1.028571
Total energy: -791.373429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.373429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.613101 (E_RNA)
where:
Base-Base interactions energy: -568.538
where: short stacking energy: -236.104
Base-Backbone interact. energy: -0.789
local terms energy: -226.286021
where:
bonds (distance) C4'-P energy: -37.333
bonds (distance) P-C4' energy: -44.446
flat angles C4'-P-C4' energy: -51.142
flat angles P-C4'-P energy: -32.700
tors. eta vs tors. theta energy: -60.665
Dist. restrs. and SS energy: 4.240 (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: 6
=====================================
Write number: 378
Temperature: 1.092857
Total energy: -681.657332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.657332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.465983 (E_RNA)
where:
Base-Base interactions energy: -475.532
where: short stacking energy: -204.282
Base-Backbone interact. energy: -0.198
local terms energy: -206.736096
where:
bonds (distance) C4'-P energy: -37.720
bonds (distance) P-C4' energy: -33.867
flat angles C4'-P-C4' energy: -44.367
flat angles P-C4'-P energy: -37.883
tors. eta vs tors. theta energy: -52.898
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: 5, replica: 8
=====================================
Write number: 378
Temperature: 1.157143
Total energy: -662.151654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.151654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.017289 (E_RNA)
where:
Base-Base interactions energy: -464.060
where: short stacking energy: -200.907
Base-Backbone interact. energy: -0.267
local terms energy: -198.690269
where:
bonds (distance) C4'-P energy: -39.616
bonds (distance) P-C4' energy: -38.399
flat angles C4'-P-C4' energy: -41.972
flat angles P-C4'-P energy: -29.103
tors. eta vs tors. theta energy: -49.601
Dist. restrs. and SS energy: 0.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 378
Temperature: 1.221429
Total energy: -576.664326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.664326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.071797 (E_RNA)
where:
Base-Base interactions energy: -390.197
where: short stacking energy: -155.935
Base-Backbone interact. energy: -0.435
local terms energy: -186.439544
where:
bonds (distance) C4'-P energy: -42.743
bonds (distance) P-C4' energy: -42.237
flat angles C4'-P-C4' energy: -45.532
flat angles P-C4'-P energy: -27.440
tors. eta vs tors. theta energy: -28.487
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 378
Temperature: 1.285714
Total energy: -587.178822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.178822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.507389 (E_RNA)
where:
Base-Base interactions energy: -412.021
where: short stacking energy: -164.393
Base-Backbone interact. energy: -1.090
local terms energy: -174.397191
where:
bonds (distance) C4'-P energy: -31.625
bonds (distance) P-C4' energy: -35.911
flat angles C4'-P-C4' energy: -33.411
flat angles P-C4'-P energy: -30.962
tors. eta vs tors. theta energy: -42.489
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: 7
=====================================
Write number: 378
Temperature: 1.350000
Total energy: -490.977858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.977858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.241699 (E_RNA)
where:
Base-Base interactions energy: -336.908
where: short stacking energy: -131.193
Base-Backbone interact. energy: -0.451
local terms energy: -155.882766
where:
bonds (distance) C4'-P energy: -35.676
bonds (distance) P-C4' energy: -42.375
flat angles C4'-P-C4' energy: -36.930
flat angles P-C4'-P energy: -15.142
tors. eta vs tors. theta energy: -25.759
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: 5
=====================================
Write number: 379
Temperature: 0.900000
Total energy: -826.033462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.033462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.353794 (E_RNA)
where:
Base-Base interactions energy: -588.225
where: short stacking energy: -236.736
Base-Backbone interact. energy: -2.239
local terms energy: -237.889238
where:
bonds (distance) C4'-P energy: -45.554
bonds (distance) P-C4' energy: -45.105
flat angles C4'-P-C4' energy: -48.683
flat angles P-C4'-P energy: -33.096
tors. eta vs tors. theta energy: -65.452
Dist. restrs. and SS energy: 2.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 379
Temperature: 0.964286
Total energy: -797.757523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.757523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.902561 (E_RNA)
where:
Base-Base interactions energy: -554.602
where: short stacking energy: -225.753
Base-Backbone interact. energy: -2.320
local terms energy: -242.981108
where:
bonds (distance) C4'-P energy: -45.136
bonds (distance) P-C4' energy: -50.585
flat angles C4'-P-C4' energy: -50.448
flat angles P-C4'-P energy: -31.984
tors. eta vs tors. theta energy: -64.829
Dist. restrs. and SS energy: 2.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 379
Temperature: 1.028571
Total energy: -763.560633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.560633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.647993 (E_RNA)
where:
Base-Base interactions energy: -555.224
where: short stacking energy: -227.846
Base-Backbone interact. energy: -1.099
local terms energy: -212.325294
where:
bonds (distance) C4'-P energy: -39.214
bonds (distance) P-C4' energy: -37.140
flat angles C4'-P-C4' energy: -47.906
flat angles P-C4'-P energy: -30.107
tors. eta vs tors. theta energy: -57.958
Dist. restrs. and SS energy: 5.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 379
Temperature: 1.092857
Total energy: -681.892971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.892971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.637804 (E_RNA)
where:
Base-Base interactions energy: -472.588
where: short stacking energy: -208.733
Base-Backbone interact. energy: -0.540
local terms energy: -210.509740
where:
bonds (distance) C4'-P energy: -37.110
bonds (distance) P-C4' energy: -36.718
flat angles C4'-P-C4' energy: -47.826
flat angles P-C4'-P energy: -32.432
tors. eta vs tors. theta energy: -56.425
Dist. restrs. and SS energy: 1.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 379
Temperature: 1.157143
Total energy: -671.330488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.330488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.828038 (E_RNA)
where:
Base-Base interactions energy: -470.739
where: short stacking energy: -190.983
Base-Backbone interact. energy: -0.629
local terms energy: -200.459874
where:
bonds (distance) C4'-P energy: -32.595
bonds (distance) P-C4' energy: -43.761
flat angles C4'-P-C4' energy: -45.847
flat angles P-C4'-P energy: -30.725
tors. eta vs tors. theta energy: -47.531
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 379
Temperature: 1.221429
Total energy: -594.236253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.236253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.855151 (E_RNA)
where:
Base-Base interactions energy: -415.930
where: short stacking energy: -176.377
Base-Backbone interact. energy: -1.235
local terms energy: -177.690369
where:
bonds (distance) C4'-P energy: -25.716
bonds (distance) P-C4' energy: -35.565
flat angles C4'-P-C4' energy: -35.566
flat angles P-C4'-P energy: -35.497
tors. eta vs tors. theta energy: -45.347
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: 1
=====================================
Write number: 379
Temperature: 1.285714
Total energy: -545.482162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.482162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.593218 (E_RNA)
where:
Base-Base interactions energy: -386.645
where: short stacking energy: -151.993
Base-Backbone interact. energy: 1.802
local terms energy: -161.750445
where:
bonds (distance) C4'-P energy: -37.597
bonds (distance) P-C4' energy: -36.027
flat angles C4'-P-C4' energy: -35.702
flat angles P-C4'-P energy: -27.064
tors. eta vs tors. theta energy: -25.361
Dist. restrs. and SS energy: 1.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 379
Temperature: 1.350000
Total energy: -500.619384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.619384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.049144 (E_RNA)
where:
Base-Base interactions energy: -348.938
where: short stacking energy: -143.618
Base-Backbone interact. energy: -0.476
local terms energy: -151.634944
where:
bonds (distance) C4'-P energy: -32.486
bonds (distance) P-C4' energy: -34.427
flat angles C4'-P-C4' energy: -33.502
flat angles P-C4'-P energy: -24.998
tors. eta vs tors. theta energy: -26.222
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: 1, replica: 5
=====================================
Write number: 380
Temperature: 0.900000
Total energy: -818.984859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.984859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.847522 (E_RNA)
where:
Base-Base interactions energy: -583.200
where: short stacking energy: -234.736
Base-Backbone interact. energy: -0.447
local terms energy: -236.200901
where:
bonds (distance) C4'-P energy: -40.103
bonds (distance) P-C4' energy: -40.324
flat angles C4'-P-C4' energy: -54.311
flat angles P-C4'-P energy: -36.772
tors. eta vs tors. theta energy: -64.690
Dist. restrs. and SS energy: 0.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 380
Temperature: 0.964286
Total energy: -789.904548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.904548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.964373 (E_RNA)
where:
Base-Base interactions energy: -546.190
where: short stacking energy: -232.221
Base-Backbone interact. energy: -0.713
local terms energy: -245.061044
where:
bonds (distance) C4'-P energy: -41.352
bonds (distance) P-C4' energy: -43.807
flat angles C4'-P-C4' energy: -54.957
flat angles P-C4'-P energy: -44.444
tors. eta vs tors. theta energy: -60.501
Dist. restrs. and SS energy: 2.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 380
Temperature: 1.028571
Total energy: -710.623223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.623223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.954690 (E_RNA)
where:
Base-Base interactions energy: -493.105
where: short stacking energy: -205.108
Base-Backbone interact. energy: -0.256
local terms energy: -218.594551
where:
bonds (distance) C4'-P energy: -38.285
bonds (distance) P-C4' energy: -44.493
flat angles C4'-P-C4' energy: -49.462
flat angles P-C4'-P energy: -31.909
tors. eta vs tors. theta energy: -54.445
Dist. restrs. and SS energy: 1.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 380
Temperature: 1.092857
Total energy: -748.191155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.191155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.085023 (E_RNA)
where:
Base-Base interactions energy: -534.634
where: short stacking energy: -214.341
Base-Backbone interact. energy: -0.531
local terms energy: -217.919865
where:
bonds (distance) C4'-P energy: -40.282
bonds (distance) P-C4' energy: -43.044
flat angles C4'-P-C4' energy: -52.602
flat angles P-C4'-P energy: -21.729
tors. eta vs tors. theta energy: -60.263
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: 5, replica: 6
=====================================
Write number: 380
Temperature: 1.157143
Total energy: -644.337108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.337108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.714532 (E_RNA)
where:
Base-Base interactions energy: -438.280
where: short stacking energy: -180.839
Base-Backbone interact. energy: -1.135
local terms energy: -206.300036
where:
bonds (distance) C4'-P energy: -40.046
bonds (distance) P-C4' energy: -34.843
flat angles C4'-P-C4' energy: -51.603
flat angles P-C4'-P energy: -35.652
tors. eta vs tors. theta energy: -44.155
Dist. restrs. and SS energy: 1.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 380
Temperature: 1.221429
Total energy: -603.699857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.699857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.193237 (E_RNA)
where:
Base-Base interactions energy: -423.109
where: short stacking energy: -173.304
Base-Backbone interact. energy: -0.279
local terms energy: -180.804999
where:
bonds (distance) C4'-P energy: -33.648
bonds (distance) P-C4' energy: -38.746
flat angles C4'-P-C4' energy: -39.549
flat angles P-C4'-P energy: -28.283
tors. eta vs tors. theta energy: -40.580
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: 7, replica: 1
=====================================
Write number: 380
Temperature: 1.285714
Total energy: -600.946134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.946134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.190479 (E_RNA)
where:
Base-Base interactions energy: -428.560
where: short stacking energy: -191.550
Base-Backbone interact. energy: -0.601
local terms energy: -173.029934
where:
bonds (distance) C4'-P energy: -31.562
bonds (distance) P-C4' energy: -37.285
flat angles C4'-P-C4' energy: -33.198
flat angles P-C4'-P energy: -24.176
tors. eta vs tors. theta energy: -46.809
Dist. restrs. and SS energy: 1.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 380
Temperature: 1.350000
Total energy: -494.216911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.216911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.464849 (E_RNA)
where:
Base-Base interactions energy: -355.944
where: short stacking energy: -145.053
Base-Backbone interact. energy: 0.236
local terms energy: -144.756684
where:
bonds (distance) C4'-P energy: -37.793
bonds (distance) P-C4' energy: -25.077
flat angles C4'-P-C4' energy: -30.751
flat angles P-C4'-P energy: -25.188
tors. eta vs tors. theta energy: -25.948
Dist. restrs. and SS energy: 6.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 381
Temperature: 0.900000
Total energy: -821.548309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.548309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.538004 (E_RNA)
where:
Base-Base interactions energy: -589.409
where: short stacking energy: -244.014
Base-Backbone interact. energy: -2.883
local terms energy: -231.245800
where:
bonds (distance) C4'-P energy: -47.826
bonds (distance) P-C4' energy: -47.963
flat angles C4'-P-C4' energy: -49.424
flat angles P-C4'-P energy: -25.371
tors. eta vs tors. theta energy: -60.662
Dist. restrs. and SS energy: 1.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 381
Temperature: 0.964286
Total energy: -793.003242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.003242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.792690 (E_RNA)
where:
Base-Base interactions energy: -556.729
where: short stacking energy: -226.179
Base-Backbone interact. energy: -0.237
local terms energy: -237.826306
where:
bonds (distance) C4'-P energy: -47.907
bonds (distance) P-C4' energy: -37.400
flat angles C4'-P-C4' energy: -50.625
flat angles P-C4'-P energy: -33.659
tors. eta vs tors. theta energy: -68.235
Dist. restrs. and SS energy: 1.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 381
Temperature: 1.028571
Total energy: -697.844366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.844366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.391856 (E_RNA)
where:
Base-Base interactions energy: -494.098
where: short stacking energy: -203.897
Base-Backbone interact. energy: -0.194
local terms energy: -204.099237
where:
bonds (distance) C4'-P energy: -38.911
bonds (distance) P-C4' energy: -45.261
flat angles C4'-P-C4' energy: -45.181
flat angles P-C4'-P energy: -31.476
tors. eta vs tors. theta energy: -43.270
Dist. restrs. and SS energy: 0.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 381
Temperature: 1.092857
Total energy: -741.510262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.510262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.177923 (E_RNA)
where:
Base-Base interactions energy: -510.914
where: short stacking energy: -218.996
Base-Backbone interact. energy: 0.568
local terms energy: -234.832250
where:
bonds (distance) C4'-P energy: -35.836
bonds (distance) P-C4' energy: -48.932
flat angles C4'-P-C4' energy: -52.583
flat angles P-C4'-P energy: -38.824
tors. eta vs tors. theta energy: -58.657
Dist. restrs. and SS energy: 3.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 381
Temperature: 1.157143
Total energy: -624.556942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.556942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.871905 (E_RNA)
where:
Base-Base interactions energy: -438.832
where: short stacking energy: -189.014
Base-Backbone interact. energy: -0.163
local terms energy: -186.877034
where:
bonds (distance) C4'-P energy: -34.208
bonds (distance) P-C4' energy: -32.370
flat angles C4'-P-C4' energy: -46.841
flat angles P-C4'-P energy: -25.409
tors. eta vs tors. theta energy: -48.048
Dist. restrs. and SS energy: 1.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 381
Temperature: 1.221429
Total energy: -605.890590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.890590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.691655 (E_RNA)
where:
Base-Base interactions energy: -421.774
where: short stacking energy: -178.251
Base-Backbone interact. energy: -0.383
local terms energy: -184.534080
where:
bonds (distance) C4'-P energy: -31.222
bonds (distance) P-C4' energy: -48.169
flat angles C4'-P-C4' energy: -38.714
flat angles P-C4'-P energy: -26.875
tors. eta vs tors. theta energy: -39.554
Dist. restrs. and SS energy: 0.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 381
Temperature: 1.285714
Total energy: -592.370967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.370967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.296895 (E_RNA)
where:
Base-Base interactions energy: -420.962
where: short stacking energy: -164.860
Base-Backbone interact. energy: 0.013
local terms energy: -173.347894
where:
bonds (distance) C4'-P energy: -37.414
bonds (distance) P-C4' energy: -28.700
flat angles C4'-P-C4' energy: -42.475
flat angles P-C4'-P energy: -20.917
tors. eta vs tors. theta energy: -43.842
Dist. restrs. and SS energy: 1.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 381
Temperature: 1.350000
Total energy: -532.388758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.388758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.424139 (E_RNA)
where:
Base-Base interactions energy: -349.373
where: short stacking energy: -142.857
Base-Backbone interact. energy: -0.723
local terms energy: -184.328559
where:
bonds (distance) C4'-P energy: -36.614
bonds (distance) P-C4' energy: -49.909
flat angles C4'-P-C4' energy: -40.125
flat angles P-C4'-P energy: -24.386
tors. eta vs tors. theta energy: -33.295
Dist. restrs. and SS energy: 2.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 382
Temperature: 0.900000
Total energy: -828.924165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.924165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.871941 (E_RNA)
where:
Base-Base interactions energy: -583.873
where: short stacking energy: -246.231
Base-Backbone interact. energy: -1.731
local terms energy: -245.267991
where:
bonds (distance) C4'-P energy: -51.890
bonds (distance) P-C4' energy: -34.259
flat angles C4'-P-C4' energy: -54.204
flat angles P-C4'-P energy: -37.320
tors. eta vs tors. theta energy: -67.595
Dist. restrs. and SS energy: 1.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 382
Temperature: 0.964286
Total energy: -803.521261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.521261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.967962 (E_RNA)
where:
Base-Base interactions energy: -570.766
where: short stacking energy: -235.542
Base-Backbone interact. energy: -0.097
local terms energy: -235.104407
where:
bonds (distance) C4'-P energy: -36.747
bonds (distance) P-C4' energy: -49.304
flat angles C4'-P-C4' energy: -53.790
flat angles P-C4'-P energy: -32.356
tors. eta vs tors. theta energy: -62.908
Dist. restrs. and SS energy: 2.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 382
Temperature: 1.028571
Total energy: -749.140339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.140339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -750.526615 (E_RNA)
where:
Base-Base interactions energy: -529.196
where: short stacking energy: -212.214
Base-Backbone interact. energy: -0.480
local terms energy: -220.850617
where:
bonds (distance) C4'-P energy: -42.090
bonds (distance) P-C4' energy: -50.699
flat angles C4'-P-C4' energy: -50.896
flat angles P-C4'-P energy: -26.952
tors. eta vs tors. theta energy: -50.214
Dist. restrs. and SS energy: 1.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 382
Temperature: 1.092857
Total energy: -715.836656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.836656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.402201 (E_RNA)
where:
Base-Base interactions energy: -494.387
where: short stacking energy: -210.461
Base-Backbone interact. energy: 0.101
local terms energy: -222.117154
where:
bonds (distance) C4'-P energy: -44.697
bonds (distance) P-C4' energy: -47.007
flat angles C4'-P-C4' energy: -40.031
flat angles P-C4'-P energy: -30.727
tors. eta vs tors. theta energy: -59.655
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 382
Temperature: 1.157143
Total energy: -643.345304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.345304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.540744 (E_RNA)
where:
Base-Base interactions energy: -439.161
where: short stacking energy: -197.471
Base-Backbone interact. energy: -1.101
local terms energy: -204.279002
where:
bonds (distance) C4'-P energy: -26.406
bonds (distance) P-C4' energy: -48.461
flat angles C4'-P-C4' energy: -48.422
flat angles P-C4'-P energy: -28.675
tors. eta vs tors. theta energy: -52.316
Dist. restrs. and SS energy: 1.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 382
Temperature: 1.221429
Total energy: -621.909156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.909156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.350306 (E_RNA)
where:
Base-Base interactions energy: -422.844
where: short stacking energy: -175.738
Base-Backbone interact. energy: -1.627
local terms energy: -198.878614
where:
bonds (distance) C4'-P energy: -44.531
bonds (distance) P-C4' energy: -44.500
flat angles C4'-P-C4' energy: -38.999
flat angles P-C4'-P energy: -23.800
tors. eta vs tors. theta energy: -47.048
Dist. restrs. and SS energy: 1.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 382
Temperature: 1.285714
Total energy: -582.341076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.341076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.125728 (E_RNA)
where:
Base-Base interactions energy: -397.777
where: short stacking energy: -167.724
Base-Backbone interact. energy: -1.434
local terms energy: -185.914174
where:
bonds (distance) C4'-P energy: -29.034
bonds (distance) P-C4' energy: -47.983
flat angles C4'-P-C4' energy: -40.007
flat angles P-C4'-P energy: -26.351
tors. eta vs tors. theta energy: -42.540
Dist. restrs. and SS energy: 2.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 382
Temperature: 1.350000
Total energy: -531.980249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.980249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.427690 (E_RNA)
where:
Base-Base interactions energy: -370.495
where: short stacking energy: -153.173
Base-Backbone interact. energy: -1.049
local terms energy: -160.883761
where:
bonds (distance) C4'-P energy: -35.554
bonds (distance) P-C4' energy: -32.796
flat angles C4'-P-C4' energy: -45.325
flat angles P-C4'-P energy: -8.250
tors. eta vs tors. theta energy: -38.958
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: 1, replica: 5
=====================================
Write number: 383
Temperature: 0.900000
Total energy: -818.280355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.280355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.554687 (E_RNA)
where:
Base-Base interactions energy: -570.899
where: short stacking energy: -235.650
Base-Backbone interact. energy: -2.067
local terms energy: -248.588150
where:
bonds (distance) C4'-P energy: -41.342
bonds (distance) P-C4' energy: -51.196
flat angles C4'-P-C4' energy: -55.053
flat angles P-C4'-P energy: -38.607
tors. eta vs tors. theta energy: -62.390
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: 2, replica: 4
=====================================
Write number: 383
Temperature: 0.964286
Total energy: -797.156671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.156671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.471664 (E_RNA)
where:
Base-Base interactions energy: -560.794
where: short stacking energy: -252.257
Base-Backbone interact. energy: -0.120
local terms energy: -238.557872
where:
bonds (distance) C4'-P energy: -38.163
bonds (distance) P-C4' energy: -48.620
flat angles C4'-P-C4' energy: -54.925
flat angles P-C4'-P energy: -30.864
tors. eta vs tors. theta energy: -65.986
Dist. restrs. and SS energy: 2.315 (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: 3
=====================================
Write number: 383
Temperature: 1.028571
Total energy: -739.025328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -739.025328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -741.301459 (E_RNA)
where:
Base-Base interactions energy: -533.622
where: short stacking energy: -211.994
Base-Backbone interact. energy: -0.098
local terms energy: -207.581652
where:
bonds (distance) C4'-P energy: -37.315
bonds (distance) P-C4' energy: -39.596
flat angles C4'-P-C4' energy: -46.012
flat angles P-C4'-P energy: -34.053
tors. eta vs tors. theta energy: -50.604
Dist. restrs. and SS energy: 2.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 383
Temperature: 1.092857
Total energy: -706.330995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.330995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.556495 (E_RNA)
where:
Base-Base interactions energy: -516.336
where: short stacking energy: -205.229
Base-Backbone interact. energy: -0.279
local terms energy: -190.941815
where:
bonds (distance) C4'-P energy: -33.791
bonds (distance) P-C4' energy: -33.836
flat angles C4'-P-C4' energy: -48.555
flat angles P-C4'-P energy: -22.599
tors. eta vs tors. theta energy: -52.161
Dist. restrs. and SS energy: 1.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 383
Temperature: 1.157143
Total energy: -662.501688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.501688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.271325 (E_RNA)
where:
Base-Base interactions energy: -462.155
where: short stacking energy: -216.295
Base-Backbone interact. energy: 0.379
local terms energy: -202.495007
where:
bonds (distance) C4'-P energy: -28.468
bonds (distance) P-C4' energy: -46.269
flat angles C4'-P-C4' energy: -45.399
flat angles P-C4'-P energy: -29.198
tors. eta vs tors. theta energy: -53.160
Dist. restrs. and SS energy: 1.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 383
Temperature: 1.221429
Total energy: -612.723882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.723882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.024217 (E_RNA)
where:
Base-Base interactions energy: -423.572
where: short stacking energy: -181.000
Base-Backbone interact. energy: -0.414
local terms energy: -190.038113
where:
bonds (distance) C4'-P energy: -30.722
bonds (distance) P-C4' energy: -41.937
flat angles C4'-P-C4' energy: -45.949
flat angles P-C4'-P energy: -26.344
tors. eta vs tors. theta energy: -45.086
Dist. restrs. and SS energy: 1.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 383
Temperature: 1.285714
Total energy: -620.146659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.146659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.381056 (E_RNA)
where:
Base-Base interactions energy: -433.247
where: short stacking energy: -189.975
Base-Backbone interact. energy: -1.056
local terms energy: -187.078355
where:
bonds (distance) C4'-P energy: -39.199
bonds (distance) P-C4' energy: -31.569
flat angles C4'-P-C4' energy: -38.225
flat angles P-C4'-P energy: -31.541
tors. eta vs tors. theta energy: -46.544
Dist. restrs. and SS energy: 1.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 383
Temperature: 1.350000
Total energy: -533.496636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.496636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.998147 (E_RNA)
where:
Base-Base interactions energy: -376.196
where: short stacking energy: -155.474
Base-Backbone interact. energy: -0.678
local terms energy: -157.123706
where:
bonds (distance) C4'-P energy: -29.586
bonds (distance) P-C4' energy: -38.010
flat angles C4'-P-C4' energy: -34.467
flat angles P-C4'-P energy: -24.141
tors. eta vs tors. theta energy: -30.919
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: 5
=====================================
Write number: 384
Temperature: 0.900000
Total energy: -833.167208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.167208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.564016 (E_RNA)
where:
Base-Base interactions energy: -588.913
where: short stacking energy: -245.648
Base-Backbone interact. energy: 1.052
local terms energy: -247.703080
where:
bonds (distance) C4'-P energy: -54.508
bonds (distance) P-C4' energy: -44.274
flat angles C4'-P-C4' energy: -51.039
flat angles P-C4'-P energy: -35.358
tors. eta vs tors. theta energy: -62.525
Dist. restrs. and SS energy: 2.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 384
Temperature: 0.964286
Total energy: -796.417127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.417127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.705061 (E_RNA)
where:
Base-Base interactions energy: -566.665
where: short stacking energy: -254.277
Base-Backbone interact. energy: -0.512
local terms energy: -230.527801
where:
bonds (distance) C4'-P energy: -43.797
bonds (distance) P-C4' energy: -42.423
flat angles C4'-P-C4' energy: -48.270
flat angles P-C4'-P energy: -33.715
tors. eta vs tors. theta energy: -62.322
Dist. restrs. and SS energy: 1.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 384
Temperature: 1.028571
Total energy: -761.655113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.655113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -763.323051 (E_RNA)
where:
Base-Base interactions energy: -546.631
where: short stacking energy: -209.849
Base-Backbone interact. energy: -0.334
local terms energy: -216.358386
where:
bonds (distance) C4'-P energy: -34.537
bonds (distance) P-C4' energy: -49.680
flat angles C4'-P-C4' energy: -45.170
flat angles P-C4'-P energy: -33.453
tors. eta vs tors. theta energy: -53.518
Dist. restrs. and SS energy: 1.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 384
Temperature: 1.092857
Total energy: -719.106093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.106093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.756263 (E_RNA)
where:
Base-Base interactions energy: -507.297
where: short stacking energy: -210.234
Base-Backbone interact. energy: -1.816
local terms energy: -210.643157
where:
bonds (distance) C4'-P energy: -43.282
bonds (distance) P-C4' energy: -43.757
flat angles C4'-P-C4' energy: -37.898
flat angles P-C4'-P energy: -25.299
tors. eta vs tors. theta energy: -60.406
Dist. restrs. and SS energy: 0.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 384
Temperature: 1.157143
Total energy: -648.780275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.780275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.939124 (E_RNA)
where:
Base-Base interactions energy: -444.709
where: short stacking energy: -185.056
Base-Backbone interact. energy: -0.231
local terms energy: -204.998854
where:
bonds (distance) C4'-P energy: -44.986
bonds (distance) P-C4' energy: -40.833
flat angles C4'-P-C4' energy: -43.552
flat angles P-C4'-P energy: -28.349
tors. eta vs tors. theta energy: -47.279
Dist. restrs. and SS energy: 1.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 384
Temperature: 1.221429
Total energy: -634.258568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.258568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.773308 (E_RNA)
where:
Base-Base interactions energy: -429.827
where: short stacking energy: -198.828
Base-Backbone interact. energy: -0.317
local terms energy: -204.629856
where:
bonds (distance) C4'-P energy: -34.744
bonds (distance) P-C4' energy: -40.204
flat angles C4'-P-C4' energy: -44.693
flat angles P-C4'-P energy: -28.080
tors. eta vs tors. theta energy: -56.909
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: 6
=====================================
Write number: 384
Temperature: 1.285714
Total energy: -613.056987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.056987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.323114 (E_RNA)
where:
Base-Base interactions energy: -424.746
where: short stacking energy: -165.234
Base-Backbone interact. energy: -1.170
local terms energy: -188.406301
where:
bonds (distance) C4'-P energy: -43.278
bonds (distance) P-C4' energy: -42.802
flat angles C4'-P-C4' energy: -40.054
flat angles P-C4'-P energy: -23.839
tors. eta vs tors. theta energy: -38.434
Dist. restrs. and SS energy: 1.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 384
Temperature: 1.350000
Total energy: -518.839585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.839585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.128587 (E_RNA)
where:
Base-Base interactions energy: -338.025
where: short stacking energy: -136.192
Base-Backbone interact. energy: 0.561
local terms energy: -182.664430
where:
bonds (distance) C4'-P energy: -36.570
bonds (distance) P-C4' energy: -40.173
flat angles C4'-P-C4' energy: -47.806
flat angles P-C4'-P energy: -18.495
tors. eta vs tors. theta energy: -39.620
Dist. restrs. and SS energy: 1.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 385
Temperature: 0.900000
Total energy: -814.555766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.555766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.948830 (E_RNA)
where:
Base-Base interactions energy: -593.731
where: short stacking energy: -236.044
Base-Backbone interact. energy: -0.633
local terms energy: -221.584398
where:
bonds (distance) C4'-P energy: -40.941
bonds (distance) P-C4' energy: -38.579
flat angles C4'-P-C4' energy: -45.018
flat angles P-C4'-P energy: -33.839
tors. eta vs tors. theta energy: -63.207
Dist. restrs. and SS energy: 1.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 385
Temperature: 0.964286
Total energy: -778.837961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.837961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.368769 (E_RNA)
where:
Base-Base interactions energy: -561.139
where: short stacking energy: -239.346
Base-Backbone interact. energy: 0.911
local terms energy: -220.141458
where:
bonds (distance) C4'-P energy: -37.827
bonds (distance) P-C4' energy: -40.621
flat angles C4'-P-C4' energy: -43.839
flat angles P-C4'-P energy: -35.136
tors. eta vs tors. theta energy: -62.718
Dist. restrs. and SS energy: 1.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 385
Temperature: 1.028571
Total energy: -776.655481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.655481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.663068 (E_RNA)
where:
Base-Base interactions energy: -550.833
where: short stacking energy: -219.905
Base-Backbone interact. energy: -0.993
local terms energy: -226.836947
where:
bonds (distance) C4'-P energy: -41.458
bonds (distance) P-C4' energy: -44.631
flat angles C4'-P-C4' energy: -51.151
flat angles P-C4'-P energy: -32.133
tors. eta vs tors. theta energy: -57.465
Dist. restrs. and SS energy: 2.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 385
Temperature: 1.092857
Total energy: -704.266834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.266834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.904540 (E_RNA)
where:
Base-Base interactions energy: -480.417
where: short stacking energy: -195.992
Base-Backbone interact. energy: -0.777
local terms energy: -223.710952
where:
bonds (distance) C4'-P energy: -47.716
bonds (distance) P-C4' energy: -43.519
flat angles C4'-P-C4' energy: -47.112
flat angles P-C4'-P energy: -30.639
tors. eta vs tors. theta energy: -54.725
Dist. restrs. and SS energy: 0.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 385
Temperature: 1.157143
Total energy: -650.678814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.678814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.656467 (E_RNA)
where:
Base-Base interactions energy: -448.079
where: short stacking energy: -191.313
Base-Backbone interact. energy: -0.566
local terms energy: -204.011798
where:
bonds (distance) C4'-P energy: -40.365
bonds (distance) P-C4' energy: -36.816
flat angles C4'-P-C4' energy: -49.482
flat angles P-C4'-P energy: -32.091
tors. eta vs tors. theta energy: -45.258
Dist. restrs. and SS energy: 1.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 385
Temperature: 1.221429
Total energy: -643.099834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.099834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.300959 (E_RNA)
where:
Base-Base interactions energy: -449.263
where: short stacking energy: -186.245
Base-Backbone interact. energy: 2.091
local terms energy: -197.129059
where:
bonds (distance) C4'-P energy: -34.621
bonds (distance) P-C4' energy: -45.495
flat angles C4'-P-C4' energy: -45.864
flat angles P-C4'-P energy: -29.267
tors. eta vs tors. theta energy: -41.882
Dist. restrs. and SS energy: 1.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 385
Temperature: 1.285714
Total energy: -596.213560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.213560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.695951 (E_RNA)
where:
Base-Base interactions energy: -406.527
where: short stacking energy: -172.098
Base-Backbone interact. energy: -0.211
local terms energy: -189.958230
where:
bonds (distance) C4'-P energy: -34.826
bonds (distance) P-C4' energy: -41.133
flat angles C4'-P-C4' energy: -41.229
flat angles P-C4'-P energy: -29.288
tors. eta vs tors. theta energy: -43.483
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: 8, replica: 7
=====================================
Write number: 385
Temperature: 1.350000
Total energy: -557.162349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.162349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.039514 (E_RNA)
where:
Base-Base interactions energy: -377.396
where: short stacking energy: -162.001
Base-Backbone interact. energy: -2.045
local terms energy: -178.597576
where:
bonds (distance) C4'-P energy: -28.010
bonds (distance) P-C4' energy: -37.417
flat angles C4'-P-C4' energy: -47.356
flat angles P-C4'-P energy: -28.738
tors. eta vs tors. theta energy: -37.077
Dist. restrs. and SS energy: 0.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 386
Temperature: 0.900000
Total energy: -814.975378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.975378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.190834 (E_RNA)
where:
Base-Base interactions energy: -570.798
where: short stacking energy: -244.200
Base-Backbone interact. energy: -0.660
local terms energy: -244.731960
where:
bonds (distance) C4'-P energy: -47.132
bonds (distance) P-C4' energy: -44.676
flat angles C4'-P-C4' energy: -54.511
flat angles P-C4'-P energy: -30.468
tors. eta vs tors. theta energy: -67.944
Dist. restrs. and SS energy: 1.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 386
Temperature: 0.964286
Total energy: -824.617698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.617698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.364322 (E_RNA)
where:
Base-Base interactions energy: -590.266
where: short stacking energy: -245.943
Base-Backbone interact. energy: -2.017
local terms energy: -234.081411
where:
bonds (distance) C4'-P energy: -42.098
bonds (distance) P-C4' energy: -34.978
flat angles C4'-P-C4' energy: -50.386
flat angles P-C4'-P energy: -38.597
tors. eta vs tors. theta energy: -68.022
Dist. restrs. and SS energy: 1.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 386
Temperature: 1.028571
Total energy: -753.499326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.499326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.847049 (E_RNA)
where:
Base-Base interactions energy: -535.845
where: short stacking energy: -212.110
Base-Backbone interact. energy: -1.004
local terms energy: -218.998317
where:
bonds (distance) C4'-P energy: -38.848
bonds (distance) P-C4' energy: -43.103
flat angles C4'-P-C4' energy: -50.427
flat angles P-C4'-P energy: -32.993
tors. eta vs tors. theta energy: -53.627
Dist. restrs. and SS energy: 2.348 (S_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: 386
Temperature: 1.092857
Total energy: -716.611328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -716.611328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -717.275383 (E_RNA)
where:
Base-Base interactions energy: -510.611
where: short stacking energy: -209.558
Base-Backbone interact. energy: -0.869
local terms energy: -205.795186
where:
bonds (distance) C4'-P energy: -34.612
bonds (distance) P-C4' energy: -42.754
flat angles C4'-P-C4' energy: -48.563
flat angles P-C4'-P energy: -23.862
tors. eta vs tors. theta energy: -56.004
Dist. restrs. and SS energy: 0.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 386
Temperature: 1.157143
Total energy: -654.248555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.248555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.678900 (E_RNA)
where:
Base-Base interactions energy: -464.613
where: short stacking energy: -184.053
Base-Backbone interact. energy: 0.002
local terms energy: -190.067818
where:
bonds (distance) C4'-P energy: -35.820
bonds (distance) P-C4' energy: -43.513
flat angles C4'-P-C4' energy: -46.508
flat angles P-C4'-P energy: -26.719
tors. eta vs tors. theta energy: -37.507
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: 6, replica: 2
=====================================
Write number: 386
Temperature: 1.221429
Total energy: -670.383933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.383933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.531521 (E_RNA)
where:
Base-Base interactions energy: -474.420
where: short stacking energy: -197.696
Base-Backbone interact. energy: -1.485
local terms energy: -195.626313
where:
bonds (distance) C4'-P energy: -33.226
bonds (distance) P-C4' energy: -38.940
flat angles C4'-P-C4' energy: -48.143
flat angles P-C4'-P energy: -21.508
tors. eta vs tors. theta energy: -53.809
Dist. restrs. and SS energy: 1.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 386
Temperature: 1.285714
Total energy: -608.192584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.192584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.006875 (E_RNA)
where:
Base-Base interactions energy: -421.108
where: short stacking energy: -189.222
Base-Backbone interact. energy: -0.087
local terms energy: -187.811750
where:
bonds (distance) C4'-P energy: -37.739
bonds (distance) P-C4' energy: -39.644
flat angles C4'-P-C4' energy: -36.819
flat angles P-C4'-P energy: -24.823
tors. eta vs tors. theta energy: -48.786
Dist. restrs. and SS energy: 0.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 386
Temperature: 1.350000
Total energy: -517.422697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.422697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.237214 (E_RNA)
where:
Base-Base interactions energy: -349.114
where: short stacking energy: -140.439
Base-Backbone interact. energy: -1.062
local terms energy: -169.062051
where:
bonds (distance) C4'-P energy: -29.125
bonds (distance) P-C4' energy: -42.561
flat angles C4'-P-C4' energy: -49.057
flat angles P-C4'-P energy: -19.345
tors. eta vs tors. theta energy: -28.974
Dist. restrs. and SS energy: 1.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 387
Temperature: 0.900000
Total energy: -818.195825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.195825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.867201 (E_RNA)
where:
Base-Base interactions energy: -569.653
where: short stacking energy: -233.650
Base-Backbone interact. energy: -0.005
local terms energy: -249.209047
where:
bonds (distance) C4'-P energy: -46.958
bonds (distance) P-C4' energy: -46.322
flat angles C4'-P-C4' energy: -53.986
flat angles P-C4'-P energy: -37.910
tors. eta vs tors. theta energy: -64.033
Dist. restrs. and SS energy: 0.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 387
Temperature: 0.964286
Total energy: -818.280220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.280220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.756288 (E_RNA)
where:
Base-Base interactions energy: -595.465
where: short stacking energy: -234.887
Base-Backbone interact. energy: 0.454
local terms energy: -224.744834
where:
bonds (distance) C4'-P energy: -44.119
bonds (distance) P-C4' energy: -38.675
flat angles C4'-P-C4' energy: -54.005
flat angles P-C4'-P energy: -23.707
tors. eta vs tors. theta energy: -64.239
Dist. restrs. and SS energy: 1.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 387
Temperature: 1.028571
Total energy: -772.985883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.985883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.477224 (E_RNA)
where:
Base-Base interactions energy: -548.549
where: short stacking energy: -235.067
Base-Backbone interact. energy: -1.508
local terms energy: -224.419966
where:
bonds (distance) C4'-P energy: -35.635
bonds (distance) P-C4' energy: -43.704
flat angles C4'-P-C4' energy: -47.278
flat angles P-C4'-P energy: -33.684
tors. eta vs tors. theta energy: -64.120
Dist. restrs. and SS energy: 1.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 387
Temperature: 1.092857
Total energy: -701.837507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.837507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.202196 (E_RNA)
where:
Base-Base interactions energy: -488.518
where: short stacking energy: -207.470
Base-Backbone interact. energy: -0.134
local terms energy: -213.550361
where:
bonds (distance) C4'-P energy: -41.065
bonds (distance) P-C4' energy: -37.149
flat angles C4'-P-C4' energy: -47.679
flat angles P-C4'-P energy: -28.921
tors. eta vs tors. theta energy: -58.738
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: 6
=====================================
Write number: 387
Temperature: 1.157143
Total energy: -664.469689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.469689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.104752 (E_RNA)
where:
Base-Base interactions energy: -471.214
where: short stacking energy: -189.142
Base-Backbone interact. energy: -0.346
local terms energy: -193.544037
where:
bonds (distance) C4'-P energy: -38.576
bonds (distance) P-C4' energy: -45.799
flat angles C4'-P-C4' energy: -43.510
flat angles P-C4'-P energy: -23.532
tors. eta vs tors. theta energy: -42.126
Dist. restrs. and SS energy: 0.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 387
Temperature: 1.221429
Total energy: -644.028180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.028180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.422770 (E_RNA)
where:
Base-Base interactions energy: -441.933
where: short stacking energy: -188.873
Base-Backbone interact. energy: -0.312
local terms energy: -203.177336
where:
bonds (distance) C4'-P energy: -40.515
bonds (distance) P-C4' energy: -43.415
flat angles C4'-P-C4' energy: -38.560
flat angles P-C4'-P energy: -30.580
tors. eta vs tors. theta energy: -50.108
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: 7, replica: 1
=====================================
Write number: 387
Temperature: 1.285714
Total energy: -584.293186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.293186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.226110 (E_RNA)
where:
Base-Base interactions energy: -402.794
where: short stacking energy: -175.006
Base-Backbone interact. energy: -0.360
local terms energy: -182.072520
where:
bonds (distance) C4'-P energy: -36.684
bonds (distance) P-C4' energy: -25.413
flat angles C4'-P-C4' energy: -44.086
flat angles P-C4'-P energy: -29.252
tors. eta vs tors. theta energy: -46.636
Dist. restrs. and SS energy: 0.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 387
Temperature: 1.350000
Total energy: -493.146461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.146461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.220730 (E_RNA)
where:
Base-Base interactions energy: -337.888
where: short stacking energy: -138.985
Base-Backbone interact. energy: 4.401
local terms energy: -166.733775
where:
bonds (distance) C4'-P energy: -40.767
bonds (distance) P-C4' energy: -40.987
flat angles C4'-P-C4' energy: -40.840
flat angles P-C4'-P energy: -16.119
tors. eta vs tors. theta energy: -28.020
Dist. restrs. and SS energy: 7.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 388
Temperature: 0.900000
Total energy: -819.132139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.132139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.694754 (E_RNA)
where:
Base-Base interactions energy: -589.365
where: short stacking energy: -250.993
Base-Backbone interact. energy: 3.138
local terms energy: -234.468157
where:
bonds (distance) C4'-P energy: -32.543
bonds (distance) P-C4' energy: -49.411
flat angles C4'-P-C4' energy: -49.914
flat angles P-C4'-P energy: -36.613
tors. eta vs tors. theta energy: -65.988
Dist. restrs. and SS energy: 1.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 388
Temperature: 0.964286
Total energy: -819.921729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.921729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.525607 (E_RNA)
where:
Base-Base interactions energy: -584.651
where: short stacking energy: -233.987
Base-Backbone interact. energy: 2.096
local terms energy: -238.970531
where:
bonds (distance) C4'-P energy: -41.889
bonds (distance) P-C4' energy: -42.122
flat angles C4'-P-C4' energy: -54.393
flat angles P-C4'-P energy: -31.635
tors. eta vs tors. theta energy: -68.931
Dist. restrs. and SS energy: 1.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 388
Temperature: 1.028571
Total energy: -771.135662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.135662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.349127 (E_RNA)
where:
Base-Base interactions energy: -540.242
where: short stacking energy: -218.818
Base-Backbone interact. energy: -1.066
local terms energy: -234.041133
where:
bonds (distance) C4'-P energy: -47.822
bonds (distance) P-C4' energy: -43.461
flat angles C4'-P-C4' energy: -51.158
flat angles P-C4'-P energy: -31.435
tors. eta vs tors. theta energy: -60.165
Dist. restrs. and SS energy: 4.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 388
Temperature: 1.092857
Total energy: -721.018894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.018894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.507173 (E_RNA)
where:
Base-Base interactions energy: -489.522
where: short stacking energy: -209.842
Base-Backbone interact. energy: -1.603
local terms energy: -231.382816
where:
bonds (distance) C4'-P energy: -39.206
bonds (distance) P-C4' energy: -38.914
flat angles C4'-P-C4' energy: -56.816
flat angles P-C4'-P energy: -38.662
tors. eta vs tors. theta energy: -57.785
Dist. restrs. and SS energy: 1.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 388
Temperature: 1.157143
Total energy: -649.055293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.055293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.266089 (E_RNA)
where:
Base-Base interactions energy: -443.441
where: short stacking energy: -210.761
Base-Backbone interact. energy: -1.344
local terms energy: -205.480637
where:
bonds (distance) C4'-P energy: -33.147
bonds (distance) P-C4' energy: -45.405
flat angles C4'-P-C4' energy: -48.742
flat angles P-C4'-P energy: -30.098
tors. eta vs tors. theta energy: -48.088
Dist. restrs. and SS energy: 1.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 388
Temperature: 1.221429
Total energy: -612.211879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.211879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.421416 (E_RNA)
where:
Base-Base interactions energy: -413.847
where: short stacking energy: -184.572
Base-Backbone interact. energy: -1.935
local terms energy: -198.639869
where:
bonds (distance) C4'-P energy: -38.493
bonds (distance) P-C4' energy: -46.273
flat angles C4'-P-C4' energy: -33.189
flat angles P-C4'-P energy: -33.522
tors. eta vs tors. theta energy: -47.162
Dist. restrs. and SS energy: 2.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 388
Temperature: 1.285714
Total energy: -568.760818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.760818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.505871 (E_RNA)
where:
Base-Base interactions energy: -401.217
where: short stacking energy: -172.184
Base-Backbone interact. energy: -0.146
local terms energy: -168.142528
where:
bonds (distance) C4'-P energy: -24.242
bonds (distance) P-C4' energy: -31.135
flat angles C4'-P-C4' energy: -46.501
flat angles P-C4'-P energy: -32.382
tors. eta vs tors. theta energy: -33.883
Dist. restrs. and SS energy: 0.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 388
Temperature: 1.350000
Total energy: -486.249263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.249263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.125119 (E_RNA)
where:
Base-Base interactions energy: -331.802
where: short stacking energy: -145.663
Base-Backbone interact. energy: 0.522
local terms energy: -163.844637
where:
bonds (distance) C4'-P energy: -40.447
bonds (distance) P-C4' energy: -44.738
flat angles C4'-P-C4' energy: -36.336
flat angles P-C4'-P energy: -20.609
tors. eta vs tors. theta energy: -21.714
Dist. restrs. and SS energy: 8.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 389
Temperature: 0.900000
Total energy: -823.197229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.197229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.044368 (E_RNA)
where:
Base-Base interactions energy: -584.461
where: short stacking energy: -236.762
Base-Backbone interact. energy: -1.130
local terms energy: -239.453940
where:
bonds (distance) C4'-P energy: -34.326
bonds (distance) P-C4' energy: -53.061
flat angles C4'-P-C4' energy: -52.533
flat angles P-C4'-P energy: -35.192
tors. eta vs tors. theta energy: -64.342
Dist. restrs. and SS energy: 1.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 389
Temperature: 0.964286
Total energy: -815.905231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.905231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.296982 (E_RNA)
where:
Base-Base interactions energy: -578.627
where: short stacking energy: -243.385
Base-Backbone interact. energy: -1.753
local terms energy: -236.916722
where:
bonds (distance) C4'-P energy: -50.334
bonds (distance) P-C4' energy: -43.616
flat angles C4'-P-C4' energy: -51.450
flat angles P-C4'-P energy: -29.864
tors. eta vs tors. theta energy: -61.653
Dist. restrs. and SS energy: 1.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 389
Temperature: 1.028571
Total energy: -783.483633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.483633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.238763 (E_RNA)
where:
Base-Base interactions energy: -551.985
where: short stacking energy: -222.474
Base-Backbone interact. energy: -0.827
local terms energy: -233.427007
where:
bonds (distance) C4'-P energy: -42.330
bonds (distance) P-C4' energy: -47.964
flat angles C4'-P-C4' energy: -50.565
flat angles P-C4'-P energy: -37.706
tors. eta vs tors. theta energy: -54.862
Dist. restrs. and SS energy: 2.755 (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: 8
=====================================
Write number: 389
Temperature: 1.092857
Total energy: -703.725970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.725970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.754801 (E_RNA)
where:
Base-Base interactions energy: -493.287
where: short stacking energy: -194.037
Base-Backbone interact. energy: -1.108
local terms energy: -210.360340
where:
bonds (distance) C4'-P energy: -34.346
bonds (distance) P-C4' energy: -44.189
flat angles C4'-P-C4' energy: -40.775
flat angles P-C4'-P energy: -36.412
tors. eta vs tors. theta energy: -54.639
Dist. restrs. and SS energy: 1.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 389
Temperature: 1.157143
Total energy: -640.239157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.239157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.391586 (E_RNA)
where:
Base-Base interactions energy: -458.225
where: short stacking energy: -173.724
Base-Backbone interact. energy: -2.155
local terms energy: -181.011271
where:
bonds (distance) C4'-P energy: -36.171
bonds (distance) P-C4' energy: -37.357
flat angles C4'-P-C4' energy: -47.047
flat angles P-C4'-P energy: -23.168
tors. eta vs tors. theta energy: -37.268
Dist. restrs. and SS energy: 1.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 389
Temperature: 1.221429
Total energy: -623.814941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.814941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.783006 (E_RNA)
where:
Base-Base interactions energy: -441.596
where: short stacking energy: -189.792
Base-Backbone interact. energy: -0.424
local terms energy: -182.763623
where:
bonds (distance) C4'-P energy: -32.106
bonds (distance) P-C4' energy: -36.259
flat angles C4'-P-C4' energy: -35.981
flat angles P-C4'-P energy: -29.819
tors. eta vs tors. theta energy: -48.599
Dist. restrs. and SS energy: 0.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 389
Temperature: 1.285714
Total energy: -591.388757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.388757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.137834 (E_RNA)
where:
Base-Base interactions energy: -411.831
where: short stacking energy: -168.932
Base-Backbone interact. energy: -1.921
local terms energy: -178.386207
where:
bonds (distance) C4'-P energy: -31.858
bonds (distance) P-C4' energy: -36.155
flat angles C4'-P-C4' energy: -47.048
flat angles P-C4'-P energy: -30.452
tors. eta vs tors. theta energy: -32.873
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: 7
=====================================
Write number: 389
Temperature: 1.350000
Total energy: -527.411627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.411627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.157095 (E_RNA)
where:
Base-Base interactions energy: -361.370
where: short stacking energy: -143.633
Base-Backbone interact. energy: 0.714
local terms energy: -167.501460
where:
bonds (distance) C4'-P energy: -30.424
bonds (distance) P-C4' energy: -42.630
flat angles C4'-P-C4' energy: -36.931
flat angles P-C4'-P energy: -28.712
tors. eta vs tors. theta energy: -28.805
Dist. restrs. and SS energy: 0.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 390
Temperature: 0.900000
Total energy: -845.429796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.429796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.635240 (E_RNA)
where:
Base-Base interactions energy: -596.462
where: short stacking energy: -245.250
Base-Backbone interact. energy: -1.506
local terms energy: -248.667199
where:
bonds (distance) C4'-P energy: -43.275
bonds (distance) P-C4' energy: -49.364
flat angles C4'-P-C4' energy: -53.486
flat angles P-C4'-P energy: -36.058
tors. eta vs tors. theta energy: -66.485
Dist. restrs. and SS energy: 1.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 390
Temperature: 0.964286
Total energy: -812.048030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.048030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.876631 (E_RNA)
where:
Base-Base interactions energy: -581.542
where: short stacking energy: -246.123
Base-Backbone interact. energy: 0.472
local terms energy: -232.806634
where:
bonds (distance) C4'-P energy: -46.671
bonds (distance) P-C4' energy: -42.077
flat angles C4'-P-C4' energy: -52.320
flat angles P-C4'-P energy: -27.169
tors. eta vs tors. theta energy: -64.570
Dist. restrs. and SS energy: 1.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 390
Temperature: 1.028571
Total energy: -768.460067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.460067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.287989 (E_RNA)
where:
Base-Base interactions energy: -552.617
where: short stacking energy: -224.866
Base-Backbone interact. energy: 0.145
local terms energy: -218.815994
where:
bonds (distance) C4'-P energy: -39.331
bonds (distance) P-C4' energy: -37.577
flat angles C4'-P-C4' energy: -49.990
flat angles P-C4'-P energy: -37.433
tors. eta vs tors. theta energy: -54.485
Dist. restrs. and SS energy: 2.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 390
Temperature: 1.092857
Total energy: -678.007765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.007765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.039071 (E_RNA)
where:
Base-Base interactions energy: -467.995
where: short stacking energy: -185.060
Base-Backbone interact. energy: -0.913
local terms energy: -211.130929
where:
bonds (distance) C4'-P energy: -47.974
bonds (distance) P-C4' energy: -38.528
flat angles C4'-P-C4' energy: -41.576
flat angles P-C4'-P energy: -35.989
tors. eta vs tors. theta energy: -47.064
Dist. restrs. and SS energy: 2.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 390
Temperature: 1.157143
Total energy: -662.276094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.276094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.652741 (E_RNA)
where:
Base-Base interactions energy: -450.329
where: short stacking energy: -205.971
Base-Backbone interact. energy: -1.434
local terms energy: -210.889806
where:
bonds (distance) C4'-P energy: -37.788
bonds (distance) P-C4' energy: -41.026
flat angles C4'-P-C4' energy: -48.507
flat angles P-C4'-P energy: -20.085
tors. eta vs tors. theta energy: -63.483
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: 1
=====================================
Write number: 390
Temperature: 1.221429
Total energy: -601.321344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.321344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.230549 (E_RNA)
where:
Base-Base interactions energy: -417.000
where: short stacking energy: -179.184
Base-Backbone interact. energy: -0.331
local terms energy: -184.899711
where:
bonds (distance) C4'-P energy: -39.838
bonds (distance) P-C4' energy: -31.015
flat angles C4'-P-C4' energy: -42.964
flat angles P-C4'-P energy: -20.460
tors. eta vs tors. theta energy: -50.624
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: 7, replica: 6
=====================================
Write number: 390
Temperature: 1.285714
Total energy: -606.414062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.414062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.687395 (E_RNA)
where:
Base-Base interactions energy: -413.736
where: short stacking energy: -182.394
Base-Backbone interact. energy: -1.789
local terms energy: -191.162900
where:
bonds (distance) C4'-P energy: -40.574
bonds (distance) P-C4' energy: -29.826
flat angles C4'-P-C4' energy: -46.376
flat angles P-C4'-P energy: -29.657
tors. eta vs tors. theta energy: -44.730
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: 8, replica: 7
=====================================
Write number: 390
Temperature: 1.350000
Total energy: -521.001717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.001717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.218055 (E_RNA)
where:
Base-Base interactions energy: -367.117
where: short stacking energy: -145.597
Base-Backbone interact. energy: 0.198
local terms energy: -155.299040
where:
bonds (distance) C4'-P energy: -25.425
bonds (distance) P-C4' energy: -47.081
flat angles C4'-P-C4' energy: -34.114
flat angles P-C4'-P energy: -20.488
tors. eta vs tors. theta energy: -28.191
Dist. restrs. and SS energy: 1.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 391
Temperature: 0.900000
Total energy: -833.106325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.106325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.997876 (E_RNA)
where:
Base-Base interactions energy: -582.186
where: short stacking energy: -240.382
Base-Backbone interact. energy: -0.532
local terms energy: -252.279318
where:
bonds (distance) C4'-P energy: -50.366
bonds (distance) P-C4' energy: -48.536
flat angles C4'-P-C4' energy: -56.603
flat angles P-C4'-P energy: -27.689
tors. eta vs tors. theta energy: -69.085
Dist. restrs. and SS energy: 1.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 391
Temperature: 0.964286
Total energy: -802.035032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.035032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.343253 (E_RNA)
where:
Base-Base interactions energy: -580.435
where: short stacking energy: -230.163
Base-Backbone interact. energy: 1.662
local terms energy: -225.570079
where:
bonds (distance) C4'-P energy: -45.667
bonds (distance) P-C4' energy: -43.462
flat angles C4'-P-C4' energy: -46.045
flat angles P-C4'-P energy: -28.034
tors. eta vs tors. theta energy: -62.363
Dist. restrs. and SS energy: 2.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 391
Temperature: 1.028571
Total energy: -751.109398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.109398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -754.753335 (E_RNA)
where:
Base-Base interactions energy: -527.022
where: short stacking energy: -214.975
Base-Backbone interact. energy: -1.002
local terms energy: -226.729691
where:
bonds (distance) C4'-P energy: -46.970
bonds (distance) P-C4' energy: -52.470
flat angles C4'-P-C4' energy: -44.148
flat angles P-C4'-P energy: -28.825
tors. eta vs tors. theta energy: -54.316
Dist. restrs. and SS energy: 3.644 (S_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: 391
Temperature: 1.092857
Total energy: -689.577787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.577787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.399542 (E_RNA)
where:
Base-Base interactions energy: -483.014
where: short stacking energy: -198.156
Base-Backbone interact. energy: -1.288
local terms energy: -206.097230
where:
bonds (distance) C4'-P energy: -33.926
bonds (distance) P-C4' energy: -34.491
flat angles C4'-P-C4' energy: -46.817
flat angles P-C4'-P energy: -33.220
tors. eta vs tors. theta energy: -57.643
Dist. restrs. and SS energy: 0.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 391
Temperature: 1.157143
Total energy: -653.354412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.354412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.781667 (E_RNA)
where:
Base-Base interactions energy: -448.291
where: short stacking energy: -194.827
Base-Backbone interact. energy: -1.404
local terms energy: -204.086664
where:
bonds (distance) C4'-P energy: -40.678
bonds (distance) P-C4' energy: -39.727
flat angles C4'-P-C4' energy: -38.907
flat angles P-C4'-P energy: -30.494
tors. eta vs tors. theta energy: -54.281
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: 6
=====================================
Write number: 391
Temperature: 1.221429
Total energy: -618.144978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.144978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.006038 (E_RNA)
where:
Base-Base interactions energy: -416.664
where: short stacking energy: -173.930
Base-Backbone interact. energy: -0.281
local terms energy: -203.061940
where:
bonds (distance) C4'-P energy: -33.853
bonds (distance) P-C4' energy: -44.829
flat angles C4'-P-C4' energy: -42.830
flat angles P-C4'-P energy: -33.108
tors. eta vs tors. theta energy: -48.442
Dist. restrs. and SS energy: 1.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 391
Temperature: 1.285714
Total energy: -594.526995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.526995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.634733 (E_RNA)
where:
Base-Base interactions energy: -412.119
where: short stacking energy: -184.767
Base-Backbone interact. energy: 1.405
local terms energy: -184.920062
where:
bonds (distance) C4'-P energy: -42.744
bonds (distance) P-C4' energy: -38.747
flat angles C4'-P-C4' energy: -34.710
flat angles P-C4'-P energy: -17.845
tors. eta vs tors. theta energy: -50.875
Dist. restrs. and SS energy: 1.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 391
Temperature: 1.350000
Total energy: -526.743367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.743367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.674918 (E_RNA)
where:
Base-Base interactions energy: -352.480
where: short stacking energy: -148.747
Base-Backbone interact. energy: -0.806
local terms energy: -177.388920
where:
bonds (distance) C4'-P energy: -46.778
bonds (distance) P-C4' energy: -39.600
flat angles C4'-P-C4' energy: -40.421
flat angles P-C4'-P energy: -26.545
tors. eta vs tors. theta energy: -24.045
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: 4
=====================================
Write number: 392
Temperature: 0.900000
Total energy: -818.103305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.103305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.790623 (E_RNA)
where:
Base-Base interactions energy: -581.297
where: short stacking energy: -245.056
Base-Backbone interact. energy: 1.095
local terms energy: -239.588433
where:
bonds (distance) C4'-P energy: -44.205
bonds (distance) P-C4' energy: -46.279
flat angles C4'-P-C4' energy: -55.339
flat angles P-C4'-P energy: -27.412
tors. eta vs tors. theta energy: -66.353
Dist. restrs. and SS energy: 1.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 392
Temperature: 0.964286
Total energy: -807.651663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.651663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.998575 (E_RNA)
where:
Base-Base interactions energy: -564.079
where: short stacking energy: -240.984
Base-Backbone interact. energy: -0.977
local terms energy: -243.942733
where:
bonds (distance) C4'-P energy: -50.394
bonds (distance) P-C4' energy: -49.778
flat angles C4'-P-C4' energy: -46.153
flat angles P-C4'-P energy: -31.903
tors. eta vs tors. theta energy: -65.714
Dist. restrs. and SS energy: 1.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 392
Temperature: 1.028571
Total energy: -777.223428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.223428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.667875 (E_RNA)
where:
Base-Base interactions energy: -555.954
where: short stacking energy: -231.199
Base-Backbone interact. energy: -1.117
local terms energy: -222.596638
where:
bonds (distance) C4'-P energy: -36.442
bonds (distance) P-C4' energy: -40.846
flat angles C4'-P-C4' energy: -55.926
flat angles P-C4'-P energy: -30.289
tors. eta vs tors. theta energy: -59.094
Dist. restrs. and SS energy: 2.444 (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: 8
=====================================
Write number: 392
Temperature: 1.092857
Total energy: -702.610726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.610726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.654401 (E_RNA)
where:
Base-Base interactions energy: -488.673
where: short stacking energy: -199.501
Base-Backbone interact. energy: -0.479
local terms energy: -214.502781
where:
bonds (distance) C4'-P energy: -38.335
bonds (distance) P-C4' energy: -49.514
flat angles C4'-P-C4' energy: -44.729
flat angles P-C4'-P energy: -29.275
tors. eta vs tors. theta energy: -52.649
Dist. restrs. and SS energy: 1.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 392
Temperature: 1.157143
Total energy: -635.422527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.422527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.240229 (E_RNA)
where:
Base-Base interactions energy: -437.808
where: short stacking energy: -181.244
Base-Backbone interact. energy: 0.134
local terms energy: -198.566623
where:
bonds (distance) C4'-P energy: -29.846
bonds (distance) P-C4' energy: -46.320
flat angles C4'-P-C4' energy: -47.333
flat angles P-C4'-P energy: -33.675
tors. eta vs tors. theta energy: -41.393
Dist. restrs. and SS energy: 0.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 392
Temperature: 1.221429
Total energy: -649.373872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.373872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.568595 (E_RNA)
where:
Base-Base interactions energy: -455.341
where: short stacking energy: -204.534
Base-Backbone interact. energy: -0.065
local terms energy: -195.163538
where:
bonds (distance) C4'-P energy: -30.284
bonds (distance) P-C4' energy: -42.696
flat angles C4'-P-C4' energy: -37.517
flat angles P-C4'-P energy: -32.371
tors. eta vs tors. theta energy: -52.295
Dist. restrs. and SS energy: 1.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 392
Temperature: 1.285714
Total energy: -526.859104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.859104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.790656 (E_RNA)
where:
Base-Base interactions energy: -346.680
where: short stacking energy: -146.333
Base-Backbone interact. energy: -0.801
local terms energy: -183.310025
where:
bonds (distance) C4'-P energy: -48.259
bonds (distance) P-C4' energy: -45.546
flat angles C4'-P-C4' energy: -41.111
flat angles P-C4'-P energy: -25.885
tors. eta vs tors. theta energy: -22.509
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: 8, replica: 1
=====================================
Write number: 392
Temperature: 1.350000
Total energy: -537.190043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.190043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.517984 (E_RNA)
where:
Base-Base interactions energy: -371.864
where: short stacking energy: -165.912
Base-Backbone interact. energy: -1.469
local terms energy: -165.185057
where:
bonds (distance) C4'-P energy: -36.625
bonds (distance) P-C4' energy: -30.719
flat angles C4'-P-C4' energy: -36.904
flat angles P-C4'-P energy: -27.232
tors. eta vs tors. theta energy: -33.705
Dist. restrs. and SS energy: 1.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 393
Temperature: 0.900000
Total energy: -805.900435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.900435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.084192 (E_RNA)
where:
Base-Base interactions energy: -576.507
where: short stacking energy: -244.190
Base-Backbone interact. energy: -0.668
local terms energy: -231.908554
where:
bonds (distance) C4'-P energy: -37.011
bonds (distance) P-C4' energy: -44.723
flat angles C4'-P-C4' energy: -48.202
flat angles P-C4'-P energy: -37.546
tors. eta vs tors. theta energy: -64.427
Dist. restrs. and SS energy: 3.184 (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: 5
=====================================
Write number: 393
Temperature: 0.964286
Total energy: -804.833133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.833133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.277842 (E_RNA)
where:
Base-Base interactions energy: -584.259
where: short stacking energy: -236.505
Base-Backbone interact. energy: -2.274
local terms energy: -219.744524
where:
bonds (distance) C4'-P energy: -34.847
bonds (distance) P-C4' energy: -46.781
flat angles C4'-P-C4' energy: -45.375
flat angles P-C4'-P energy: -28.786
tors. eta vs tors. theta energy: -63.956
Dist. restrs. and SS energy: 1.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 393
Temperature: 1.028571
Total energy: -781.109967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.109967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.250096 (E_RNA)
where:
Base-Base interactions energy: -562.737
where: short stacking energy: -219.753
Base-Backbone interact. energy: 0.739
local terms energy: -221.251899
where:
bonds (distance) C4'-P energy: -36.849
bonds (distance) P-C4' energy: -43.747
flat angles C4'-P-C4' energy: -55.154
flat angles P-C4'-P energy: -30.245
tors. eta vs tors. theta energy: -55.257
Dist. restrs. and SS energy: 2.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 393
Temperature: 1.092857
Total energy: -714.192433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.192433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.115410 (E_RNA)
where:
Base-Base interactions energy: -496.259
where: short stacking energy: -210.553
Base-Backbone interact. energy: -1.931
local terms energy: -216.926292
where:
bonds (distance) C4'-P energy: -36.839
bonds (distance) P-C4' energy: -38.404
flat angles C4'-P-C4' energy: -49.911
flat angles P-C4'-P energy: -37.905
tors. eta vs tors. theta energy: -53.867
Dist. restrs. and SS energy: 0.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 393
Temperature: 1.157143
Total energy: -669.466911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.466911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.953722 (E_RNA)
where:
Base-Base interactions energy: -460.218
where: short stacking energy: -207.678
Base-Backbone interact. energy: -0.440
local terms energy: -210.295546
where:
bonds (distance) C4'-P energy: -45.643
bonds (distance) P-C4' energy: -41.395
flat angles C4'-P-C4' energy: -43.586
flat angles P-C4'-P energy: -28.151
tors. eta vs tors. theta energy: -51.521
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: 6, replica: 2
=====================================
Write number: 393
Temperature: 1.221429
Total energy: -632.908426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.908426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.279173 (E_RNA)
where:
Base-Base interactions energy: -437.110
where: short stacking energy: -188.454
Base-Backbone interact. energy: 0.394
local terms energy: -197.562897
where:
bonds (distance) C4'-P energy: -39.050
bonds (distance) P-C4' energy: -38.425
flat angles C4'-P-C4' energy: -46.447
flat angles P-C4'-P energy: -24.669
tors. eta vs tors. theta energy: -48.972
Dist. restrs. and SS energy: 1.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 393
Temperature: 1.285714
Total energy: -521.473914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.473914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.531678 (E_RNA)
where:
Base-Base interactions energy: -349.746
where: short stacking energy: -142.741
Base-Backbone interact. energy: 2.880
local terms energy: -178.665480
where:
bonds (distance) C4'-P energy: -37.077
bonds (distance) P-C4' energy: -47.348
flat angles C4'-P-C4' energy: -45.144
flat angles P-C4'-P energy: -22.437
tors. eta vs tors. theta energy: -26.659
Dist. restrs. and SS energy: 4.058 (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: 1
=====================================
Write number: 393
Temperature: 1.350000
Total energy: -516.107349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.107349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.080990 (E_RNA)
where:
Base-Base interactions energy: -354.773
where: short stacking energy: -150.533
Base-Backbone interact. energy: -1.104
local terms energy: -168.204350
where:
bonds (distance) C4'-P energy: -38.846
bonds (distance) P-C4' energy: -39.975
flat angles C4'-P-C4' energy: -40.235
flat angles P-C4'-P energy: -16.050
tors. eta vs tors. theta energy: -33.098
Dist. restrs. and SS energy: 7.974 (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: 5
=====================================
Write number: 394
Temperature: 0.900000
Total energy: -849.345689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.345689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.771812 (E_RNA)
where:
Base-Base interactions energy: -595.411
where: short stacking energy: -247.929
Base-Backbone interact. energy: -2.401
local terms energy: -252.960543
where:
bonds (distance) C4'-P energy: -48.196
bonds (distance) P-C4' energy: -48.182
flat angles C4'-P-C4' energy: -54.488
flat angles P-C4'-P energy: -34.701
tors. eta vs tors. theta energy: -67.394
Dist. restrs. and SS energy: 1.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 394
Temperature: 0.964286
Total energy: -811.965734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.965734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.791726 (E_RNA)
where:
Base-Base interactions energy: -579.782
where: short stacking energy: -246.942
Base-Backbone interact. energy: -3.393
local terms energy: -230.616431
where:
bonds (distance) C4'-P energy: -42.869
bonds (distance) P-C4' energy: -46.981
flat angles C4'-P-C4' energy: -50.412
flat angles P-C4'-P energy: -26.076
tors. eta vs tors. theta energy: -64.279
Dist. restrs. and SS energy: 1.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 394
Temperature: 1.028571
Total energy: -767.314252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.314252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.702324 (E_RNA)
where:
Base-Base interactions energy: -550.185
where: short stacking energy: -233.230
Base-Backbone interact. energy: -0.524
local terms energy: -221.993327
where:
bonds (distance) C4'-P energy: -40.844
bonds (distance) P-C4' energy: -44.187
flat angles C4'-P-C4' energy: -50.520
flat angles P-C4'-P energy: -32.755
tors. eta vs tors. theta energy: -53.688
Dist. restrs. and SS energy: 5.388 (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: 8
=====================================
Write number: 394
Temperature: 1.092857
Total energy: -724.668663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -724.668663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -725.919944 (E_RNA)
where:
Base-Base interactions energy: -492.866
where: short stacking energy: -205.795
Base-Backbone interact. energy: -0.167
local terms energy: -232.886653
where:
bonds (distance) C4'-P energy: -39.475
bonds (distance) P-C4' energy: -48.030
flat angles C4'-P-C4' energy: -50.055
flat angles P-C4'-P energy: -37.760
tors. eta vs tors. theta energy: -57.566
Dist. restrs. and SS energy: 1.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 394
Temperature: 1.157143
Total energy: -645.595675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.595675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.498418 (E_RNA)
where:
Base-Base interactions energy: -448.812
where: short stacking energy: -187.468
Base-Backbone interact. energy: 1.231
local terms energy: -198.916881
where:
bonds (distance) C4'-P energy: -42.042
bonds (distance) P-C4' energy: -41.690
flat angles C4'-P-C4' energy: -39.891
flat angles P-C4'-P energy: -32.667
tors. eta vs tors. theta energy: -42.626
Dist. restrs. and SS energy: 0.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 394
Temperature: 1.221429
Total energy: -627.017103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.017103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.052704 (E_RNA)
where:
Base-Base interactions energy: -443.109
where: short stacking energy: -178.490
Base-Backbone interact. energy: 0.879
local terms energy: -185.822242
where:
bonds (distance) C4'-P energy: -43.245
bonds (distance) P-C4' energy: -37.628
flat angles C4'-P-C4' energy: -42.874
flat angles P-C4'-P energy: -18.218
tors. eta vs tors. theta energy: -43.858
Dist. restrs. and SS energy: 1.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 394
Temperature: 1.285714
Total energy: -555.133222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.133222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.827300 (E_RNA)
where:
Base-Base interactions energy: -375.830
where: short stacking energy: -155.734
Base-Backbone interact. energy: -0.286
local terms energy: -181.711321
where:
bonds (distance) C4'-P energy: -31.503
bonds (distance) P-C4' energy: -40.865
flat angles C4'-P-C4' energy: -48.012
flat angles P-C4'-P energy: -30.898
tors. eta vs tors. theta energy: -30.434
Dist. restrs. and SS energy: 2.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 394
Temperature: 1.350000
Total energy: -505.919327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.919327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.940157 (E_RNA)
where:
Base-Base interactions energy: -353.730
where: short stacking energy: -141.738
Base-Backbone interact. energy: -0.759
local terms energy: -157.451418
where:
bonds (distance) C4'-P energy: -35.486
bonds (distance) P-C4' energy: -28.342
flat angles C4'-P-C4' energy: -36.752
flat angles P-C4'-P energy: -26.337
tors. eta vs tors. theta energy: -30.536
Dist. restrs. and SS energy: 6.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 395
Temperature: 0.900000
Total energy: -837.259537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.259537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.775245 (E_RNA)
where:
Base-Base interactions energy: -587.729
where: short stacking energy: -239.654
Base-Backbone interact. energy: -2.263
local terms energy: -248.784033
where:
bonds (distance) C4'-P energy: -47.263
bonds (distance) P-C4' energy: -46.443
flat angles C4'-P-C4' energy: -51.243
flat angles P-C4'-P energy: -36.509
tors. eta vs tors. theta energy: -67.327
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: 2, replica: 4
=====================================
Write number: 395
Temperature: 0.964286
Total energy: -804.161062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.161062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.587914 (E_RNA)
where:
Base-Base interactions energy: -576.885
where: short stacking energy: -235.934
Base-Backbone interact. energy: -0.112
local terms energy: -228.590417
where:
bonds (distance) C4'-P energy: -45.536
bonds (distance) P-C4' energy: -45.566
flat angles C4'-P-C4' energy: -45.498
flat angles P-C4'-P energy: -24.174
tors. eta vs tors. theta energy: -67.817
Dist. restrs. and SS energy: 1.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 395
Temperature: 1.028571
Total energy: -770.866170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.866170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.332064 (E_RNA)
where:
Base-Base interactions energy: -553.157
where: short stacking energy: -242.559
Base-Backbone interact. energy: 0.060
local terms energy: -222.235265
where:
bonds (distance) C4'-P energy: -36.990
bonds (distance) P-C4' energy: -37.628
flat angles C4'-P-C4' energy: -51.608
flat angles P-C4'-P energy: -35.360
tors. eta vs tors. theta energy: -60.649
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: 4, replica: 6
=====================================
Write number: 395
Temperature: 1.092857
Total energy: -678.957280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.957280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.424938 (E_RNA)
where:
Base-Base interactions energy: -473.044
where: short stacking energy: -209.984
Base-Backbone interact. energy: -1.591
local terms energy: -205.790153
where:
bonds (distance) C4'-P energy: -33.430
bonds (distance) P-C4' energy: -42.645
flat angles C4'-P-C4' energy: -51.123
flat angles P-C4'-P energy: -29.622
tors. eta vs tors. theta energy: -48.969
Dist. restrs. and SS energy: 1.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 395
Temperature: 1.157143
Total energy: -687.322448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.322448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.939619 (E_RNA)
where:
Base-Base interactions energy: -473.939
where: short stacking energy: -197.601
Base-Backbone interact. energy: 0.909
local terms energy: -214.909744
where:
bonds (distance) C4'-P energy: -37.608
bonds (distance) P-C4' energy: -43.081
flat angles C4'-P-C4' energy: -46.961
flat angles P-C4'-P energy: -33.494
tors. eta vs tors. theta energy: -53.766
Dist. restrs. and SS energy: 0.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 395
Temperature: 1.221429
Total energy: -661.970405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.970405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.945336 (E_RNA)
where:
Base-Base interactions energy: -459.711
where: short stacking energy: -198.276
Base-Backbone interact. energy: -0.448
local terms energy: -202.786764
where:
bonds (distance) C4'-P energy: -43.975
bonds (distance) P-C4' energy: -35.725
flat angles C4'-P-C4' energy: -48.253
flat angles P-C4'-P energy: -19.804
tors. eta vs tors. theta energy: -55.031
Dist. restrs. and SS energy: 0.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 395
Temperature: 1.285714
Total energy: -547.280514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.280514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.656623 (E_RNA)
where:
Base-Base interactions energy: -372.497
where: short stacking energy: -142.728
Base-Backbone interact. energy: 0.060
local terms energy: -177.219136
where:
bonds (distance) C4'-P energy: -42.913
bonds (distance) P-C4' energy: -34.316
flat angles C4'-P-C4' energy: -40.440
flat angles P-C4'-P energy: -23.848
tors. eta vs tors. theta energy: -35.702
Dist. restrs. and SS energy: 2.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 395
Temperature: 1.350000
Total energy: -465.303342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.303342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.571830 (E_RNA)
where:
Base-Base interactions energy: -334.191
where: short stacking energy: -126.043
Base-Backbone interact. energy: 1.381
local terms energy: -134.762055
where:
bonds (distance) C4'-P energy: -35.091
bonds (distance) P-C4' energy: -34.394
flat angles C4'-P-C4' energy: -30.138
flat angles P-C4'-P energy: -20.454
tors. eta vs tors. theta energy: -14.685
Dist. restrs. and SS energy: 2.268 (S_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: 396
Temperature: 0.900000
Total energy: -819.616244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.616244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.995241 (E_RNA)
where:
Base-Base interactions energy: -590.989
where: short stacking energy: -243.622
Base-Backbone interact. energy: -1.493
local terms energy: -228.513331
where:
bonds (distance) C4'-P energy: -45.842
bonds (distance) P-C4' energy: -45.217
flat angles C4'-P-C4' energy: -49.943
flat angles P-C4'-P energy: -23.969
tors. eta vs tors. theta energy: -63.543
Dist. restrs. and SS energy: 1.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 396
Temperature: 0.964286
Total energy: -804.702388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.702388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.738953 (E_RNA)
where:
Base-Base interactions energy: -573.643
where: short stacking energy: -237.876
Base-Backbone interact. energy: -0.689
local terms energy: -231.407219
where:
bonds (distance) C4'-P energy: -42.768
bonds (distance) P-C4' energy: -47.467
flat angles C4'-P-C4' energy: -48.893
flat angles P-C4'-P energy: -26.670
tors. eta vs tors. theta energy: -65.609
Dist. restrs. and SS energy: 1.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 396
Temperature: 1.028571
Total energy: -754.446543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.446543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.464606 (E_RNA)
where:
Base-Base interactions energy: -525.273
where: short stacking energy: -224.614
Base-Backbone interact. energy: -0.842
local terms energy: -231.349764
where:
bonds (distance) C4'-P energy: -41.665
bonds (distance) P-C4' energy: -42.578
flat angles C4'-P-C4' energy: -49.231
flat angles P-C4'-P energy: -37.615
tors. eta vs tors. theta energy: -60.261
Dist. restrs. and SS energy: 3.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 396
Temperature: 1.092857
Total energy: -656.923699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.923699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.471151 (E_RNA)
where:
Base-Base interactions energy: -440.175
where: short stacking energy: -198.496
Base-Backbone interact. energy: -1.820
local terms energy: -215.475489
where:
bonds (distance) C4'-P energy: -34.357
bonds (distance) P-C4' energy: -48.362
flat angles C4'-P-C4' energy: -53.357
flat angles P-C4'-P energy: -31.813
tors. eta vs tors. theta energy: -47.586
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: 5, replica: 2
=====================================
Write number: 396
Temperature: 1.157143
Total energy: -658.033187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.033187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.790641 (E_RNA)
where:
Base-Base interactions energy: -454.728
where: short stacking energy: -202.550
Base-Backbone interact. energy: -0.087
local terms energy: -203.975618
where:
bonds (distance) C4'-P energy: -35.710
bonds (distance) P-C4' energy: -36.278
flat angles C4'-P-C4' energy: -45.368
flat angles P-C4'-P energy: -30.365
tors. eta vs tors. theta energy: -56.254
Dist. restrs. and SS energy: 0.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 396
Temperature: 1.221429
Total energy: -660.180808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.180808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.677800 (E_RNA)
where:
Base-Base interactions energy: -459.741
where: short stacking energy: -210.625
Base-Backbone interact. energy: -0.908
local terms energy: -200.028046
where:
bonds (distance) C4'-P energy: -35.520
bonds (distance) P-C4' energy: -39.545
flat angles C4'-P-C4' energy: -48.536
flat angles P-C4'-P energy: -24.308
tors. eta vs tors. theta energy: -52.119
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: 7, replica: 1
=====================================
Write number: 396
Temperature: 1.285714
Total energy: -567.425757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.425757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.075353 (E_RNA)
where:
Base-Base interactions energy: -391.685
where: short stacking energy: -156.395
Base-Backbone interact. energy: 0.963
local terms energy: -179.353182
where:
bonds (distance) C4'-P energy: -33.165
bonds (distance) P-C4' energy: -35.383
flat angles C4'-P-C4' energy: -48.550
flat angles P-C4'-P energy: -27.332
tors. eta vs tors. theta energy: -34.923
Dist. restrs. and SS energy: 2.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 396
Temperature: 1.350000
Total energy: -473.334792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.334792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.711138 (E_RNA)
where:
Base-Base interactions energy: -315.971
where: short stacking energy: -138.140
Base-Backbone interact. energy: 1.936
local terms energy: -161.676929
where:
bonds (distance) C4'-P energy: -31.224
bonds (distance) P-C4' energy: -44.083
flat angles C4'-P-C4' energy: -41.181
flat angles P-C4'-P energy: -17.676
tors. eta vs tors. theta energy: -27.513
Dist. restrs. and SS energy: 2.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 397
Temperature: 0.900000
Total energy: -824.463102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.463102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.744440 (E_RNA)
where:
Base-Base interactions energy: -581.075
where: short stacking energy: -228.427
Base-Backbone interact. energy: -1.537
local terms energy: -243.132379
where:
bonds (distance) C4'-P energy: -45.968
bonds (distance) P-C4' energy: -50.292
flat angles C4'-P-C4' energy: -47.120
flat angles P-C4'-P energy: -41.171
tors. eta vs tors. theta energy: -58.581
Dist. restrs. and SS energy: 1.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 397
Temperature: 0.964286
Total energy: -798.581376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.581376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.765344 (E_RNA)
where:
Base-Base interactions energy: -571.790
where: short stacking energy: -243.449
Base-Backbone interact. energy: -0.845
local terms energy: -227.129835
where:
bonds (distance) C4'-P energy: -39.585
bonds (distance) P-C4' energy: -38.081
flat angles C4'-P-C4' energy: -51.436
flat angles P-C4'-P energy: -30.894
tors. eta vs tors. theta energy: -67.134
Dist. restrs. and SS energy: 1.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 397
Temperature: 1.028571
Total energy: -744.578031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -744.578031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.720320 (E_RNA)
where:
Base-Base interactions energy: -528.882
where: short stacking energy: -226.430
Base-Backbone interact. energy: -1.527
local terms energy: -218.311285
where:
bonds (distance) C4'-P energy: -41.331
bonds (distance) P-C4' energy: -39.026
flat angles C4'-P-C4' energy: -44.384
flat angles P-C4'-P energy: -33.027
tors. eta vs tors. theta energy: -60.543
Dist. restrs. and SS energy: 4.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 397
Temperature: 1.092857
Total energy: -697.919127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.919127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.242976 (E_RNA)
where:
Base-Base interactions energy: -487.103
where: short stacking energy: -224.516
Base-Backbone interact. energy: -0.785
local terms energy: -210.355529
where:
bonds (distance) C4'-P energy: -34.745
bonds (distance) P-C4' energy: -44.789
flat angles C4'-P-C4' energy: -41.510
flat angles P-C4'-P energy: -29.726
tors. eta vs tors. theta energy: -59.586
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: 6
=====================================
Write number: 397
Temperature: 1.157143
Total energy: -623.089624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.089624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.481521 (E_RNA)
where:
Base-Base interactions energy: -436.422
where: short stacking energy: -182.350
Base-Backbone interact. energy: 5.227
local terms energy: -192.286362
where:
bonds (distance) C4'-P energy: -43.037
bonds (distance) P-C4' energy: -41.416
flat angles C4'-P-C4' energy: -38.223
flat angles P-C4'-P energy: -30.078
tors. eta vs tors. theta energy: -39.533
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: 6, replica: 8
=====================================
Write number: 397
Temperature: 1.221429
Total energy: -588.310598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.310598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.281119 (E_RNA)
where:
Base-Base interactions energy: -399.525
where: short stacking energy: -174.226
Base-Backbone interact. energy: -0.920
local terms energy: -188.835765
where:
bonds (distance) C4'-P energy: -31.623
bonds (distance) P-C4' energy: -43.147
flat angles C4'-P-C4' energy: -40.235
flat angles P-C4'-P energy: -34.174
tors. eta vs tors. theta energy: -39.657
Dist. restrs. and SS energy: 0.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 397
Temperature: 1.285714
Total energy: -564.376317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.376317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.310984 (E_RNA)
where:
Base-Base interactions energy: -410.958
where: short stacking energy: -160.175
Base-Backbone interact. energy: 1.664
local terms energy: -158.017054
where:
bonds (distance) C4'-P energy: -31.627
bonds (distance) P-C4' energy: -38.436
flat angles C4'-P-C4' energy: -34.641
flat angles P-C4'-P energy: -20.361
tors. eta vs tors. theta energy: -32.952
Dist. restrs. and SS energy: 2.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 397
Temperature: 1.350000
Total energy: -470.162867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.162867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.996900 (E_RNA)
where:
Base-Base interactions energy: -323.451
where: short stacking energy: -128.006
Base-Backbone interact. energy: -1.028
local terms energy: -148.518120
where:
bonds (distance) C4'-P energy: -38.880
bonds (distance) P-C4' energy: -43.465
flat angles C4'-P-C4' energy: -31.464
flat angles P-C4'-P energy: -22.317
tors. eta vs tors. theta energy: -12.392
Dist. restrs. and SS energy: 2.834 (S_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: 398
Temperature: 0.900000
Total energy: -817.179959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.179959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.893640 (E_RNA)
where:
Base-Base interactions energy: -594.768
where: short stacking energy: -230.658
Base-Backbone interact. energy: -0.753
local terms energy: -222.372744
where:
bonds (distance) C4'-P energy: -43.215
bonds (distance) P-C4' energy: -49.039
flat angles C4'-P-C4' energy: -46.375
flat angles P-C4'-P energy: -26.563
tors. eta vs tors. theta energy: -57.180
Dist. restrs. and SS energy: 0.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 398
Temperature: 0.964286
Total energy: -793.435213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.435213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.578606 (E_RNA)
where:
Base-Base interactions energy: -558.070
where: short stacking energy: -242.226
Base-Backbone interact. energy: -1.782
local terms energy: -234.726258
where:
bonds (distance) C4'-P energy: -43.591
bonds (distance) P-C4' energy: -38.012
flat angles C4'-P-C4' energy: -49.168
flat angles P-C4'-P energy: -37.397
tors. eta vs tors. theta energy: -66.559
Dist. restrs. and SS energy: 1.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 398
Temperature: 1.028571
Total energy: -735.969522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -735.969522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -739.447315 (E_RNA)
where:
Base-Base interactions energy: -526.156
where: short stacking energy: -234.503
Base-Backbone interact. energy: -1.997
local terms energy: -211.294302
where:
bonds (distance) C4'-P energy: -31.247
bonds (distance) P-C4' energy: -48.193
flat angles C4'-P-C4' energy: -46.296
flat angles P-C4'-P energy: -28.849
tors. eta vs tors. theta energy: -56.709
Dist. restrs. and SS energy: 3.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 398
Temperature: 1.092857
Total energy: -680.350886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.350886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.343327 (E_RNA)
where:
Base-Base interactions energy: -477.640
where: short stacking energy: -200.189
Base-Backbone interact. energy: -1.116
local terms energy: -205.586952
where:
bonds (distance) C4'-P energy: -39.196
bonds (distance) P-C4' energy: -39.485
flat angles C4'-P-C4' energy: -37.998
flat angles P-C4'-P energy: -33.474
tors. eta vs tors. theta energy: -55.434
Dist. restrs. and SS energy: 3.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 398
Temperature: 1.157143
Total energy: -577.620335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.620335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.521898 (E_RNA)
where:
Base-Base interactions energy: -388.887
where: short stacking energy: -154.838
Base-Backbone interact. energy: -0.483
local terms energy: -190.151355
where:
bonds (distance) C4'-P energy: -31.138
bonds (distance) P-C4' energy: -43.147
flat angles C4'-P-C4' energy: -47.174
flat angles P-C4'-P energy: -35.447
tors. eta vs tors. theta energy: -33.245
Dist. restrs. and SS energy: 1.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 398
Temperature: 1.221429
Total energy: -568.954197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.954197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.316064 (E_RNA)
where:
Base-Base interactions energy: -400.421
where: short stacking energy: -167.259
Base-Backbone interact. energy: -1.115
local terms energy: -167.779865
where:
bonds (distance) C4'-P energy: -40.769
bonds (distance) P-C4' energy: -27.093
flat angles C4'-P-C4' energy: -34.565
flat angles P-C4'-P energy: -25.850
tors. eta vs tors. theta energy: -39.503
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: 7, replica: 1
=====================================
Write number: 398
Temperature: 1.285714
Total energy: -546.392091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.392091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.079334 (E_RNA)
where:
Base-Base interactions energy: -373.387
where: short stacking energy: -170.553
Base-Backbone interact. energy: 3.177
local terms energy: -180.868850
where:
bonds (distance) C4'-P energy: -44.165
bonds (distance) P-C4' energy: -41.607
flat angles C4'-P-C4' energy: -35.543
flat angles P-C4'-P energy: -24.360
tors. eta vs tors. theta energy: -35.194
Dist. restrs. and SS energy: 4.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 398
Temperature: 1.350000
Total energy: -486.609552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.609552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.004488 (E_RNA)
where:
Base-Base interactions energy: -331.674
where: short stacking energy: -140.397
Base-Backbone interact. energy: -0.597
local terms energy: -155.732958
where:
bonds (distance) C4'-P energy: -33.240
bonds (distance) P-C4' energy: -46.851
flat angles C4'-P-C4' energy: -32.319
flat angles P-C4'-P energy: -16.594
tors. eta vs tors. theta energy: -26.729
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: 5
=====================================
Write number: 399
Temperature: 0.900000
Total energy: -838.094541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.094541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.000593 (E_RNA)
where:
Base-Base interactions energy: -600.951
where: short stacking energy: -253.540
Base-Backbone interact. energy: -1.279
local terms energy: -237.770043
where:
bonds (distance) C4'-P energy: -45.741
bonds (distance) P-C4' energy: -39.381
flat angles C4'-P-C4' energy: -50.858
flat angles P-C4'-P energy: -34.419
tors. eta vs tors. theta energy: -67.371
Dist. restrs. and SS energy: 1.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 399
Temperature: 0.964286
Total energy: -798.527003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.527003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.913863 (E_RNA)
where:
Base-Base interactions energy: -572.469
where: short stacking energy: -242.319
Base-Backbone interact. energy: -0.060
local terms energy: -227.383940
where:
bonds (distance) C4'-P energy: -43.381
bonds (distance) P-C4' energy: -40.002
flat angles C4'-P-C4' energy: -47.675
flat angles P-C4'-P energy: -27.093
tors. eta vs tors. theta energy: -69.233
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: 3, replica: 3
=====================================
Write number: 399
Temperature: 1.028571
Total energy: -742.135744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.135744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -746.987846 (E_RNA)
where:
Base-Base interactions energy: -542.429
where: short stacking energy: -214.409
Base-Backbone interact. energy: -1.360
local terms energy: -203.198301
where:
bonds (distance) C4'-P energy: -41.440
bonds (distance) P-C4' energy: -43.554
flat angles C4'-P-C4' energy: -44.841
flat angles P-C4'-P energy: -20.338
tors. eta vs tors. theta energy: -53.026
Dist. restrs. and SS energy: 4.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 399
Temperature: 1.092857
Total energy: -669.549242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.549242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.277978 (E_RNA)
where:
Base-Base interactions energy: -468.481
where: short stacking energy: -207.577
Base-Backbone interact. energy: 0.738
local terms energy: -202.535606
where:
bonds (distance) C4'-P energy: -32.606
bonds (distance) P-C4' energy: -46.088
flat angles C4'-P-C4' energy: -41.412
flat angles P-C4'-P energy: -22.426
tors. eta vs tors. theta energy: -60.003
Dist. restrs. and SS energy: 0.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 399
Temperature: 1.157143
Total energy: -613.868787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.868787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.991063 (E_RNA)
where:
Base-Base interactions energy: -427.005
where: short stacking energy: -163.278
Base-Backbone interact. energy: -3.192
local terms energy: -184.793591
where:
bonds (distance) C4'-P energy: -34.608
bonds (distance) P-C4' energy: -42.017
flat angles C4'-P-C4' energy: -35.999
flat angles P-C4'-P energy: -28.663
tors. eta vs tors. theta energy: -43.507
Dist. restrs. and SS energy: 1.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 399
Temperature: 1.221429
Total energy: -652.853070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.853070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.450924 (E_RNA)
where:
Base-Base interactions energy: -454.740
where: short stacking energy: -216.200
Base-Backbone interact. energy: -0.836
local terms energy: -197.874892
where:
bonds (distance) C4'-P energy: -33.311
bonds (distance) P-C4' energy: -42.301
flat angles C4'-P-C4' energy: -38.919
flat angles P-C4'-P energy: -31.180
tors. eta vs tors. theta energy: -52.163
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: 399
Temperature: 1.285714
Total energy: -559.091305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.091305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.487064 (E_RNA)
where:
Base-Base interactions energy: -394.633
where: short stacking energy: -163.779
Base-Backbone interact. energy: -0.393
local terms energy: -165.460751
where:
bonds (distance) C4'-P energy: -37.042
bonds (distance) P-C4' energy: -39.332
flat angles C4'-P-C4' energy: -31.257
flat angles P-C4'-P energy: -23.912
tors. eta vs tors. theta energy: -33.917
Dist. restrs. and SS energy: 1.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 399
Temperature: 1.350000
Total energy: -527.723687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.723687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.888296 (E_RNA)
where:
Base-Base interactions energy: -359.336
where: short stacking energy: -143.592
Base-Backbone interact. energy: -0.244
local terms energy: -169.308216
where:
bonds (distance) C4'-P energy: -33.563
bonds (distance) P-C4' energy: -45.774
flat angles C4'-P-C4' energy: -43.174
flat angles P-C4'-P energy: -22.365
tors. eta vs tors. theta energy: -24.431
Dist. restrs. and SS energy: 1.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 400
Temperature: 0.900000
Total energy: -832.349602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.349602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.126997 (E_RNA)
where:
Base-Base interactions energy: -585.660
where: short stacking energy: -243.939
Base-Backbone interact. energy: -1.037
local terms energy: -247.429844
where:
bonds (distance) C4'-P energy: -45.494
bonds (distance) P-C4' energy: -49.443
flat angles C4'-P-C4' energy: -49.713
flat angles P-C4'-P energy: -36.342
tors. eta vs tors. theta energy: -66.438
Dist. restrs. and SS energy: 1.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 400
Temperature: 0.964286
Total energy: -788.480323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.480323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.666603 (E_RNA)
where:
Base-Base interactions energy: -556.177
where: short stacking energy: -235.368
Base-Backbone interact. energy: -1.491
local terms energy: -232.998567
where:
bonds (distance) C4'-P energy: -40.404
bonds (distance) P-C4' energy: -53.468
flat angles C4'-P-C4' energy: -46.242
flat angles P-C4'-P energy: -31.567
tors. eta vs tors. theta energy: -61.317
Dist. restrs. and SS energy: 2.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 400
Temperature: 1.028571
Total energy: -735.515587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -735.515587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -741.337948 (E_RNA)
where:
Base-Base interactions energy: -530.234
where: short stacking energy: -223.783
Base-Backbone interact. energy: -1.254
local terms energy: -209.849925
where:
bonds (distance) C4'-P energy: -37.399
bonds (distance) P-C4' energy: -42.221
flat angles C4'-P-C4' energy: -43.113
flat angles P-C4'-P energy: -31.379
tors. eta vs tors. theta energy: -55.738
Dist. restrs. and SS energy: 5.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 400
Temperature: 1.092857
Total energy: -706.679258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.679258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.612950 (E_RNA)
where:
Base-Base interactions energy: -487.500
where: short stacking energy: -208.360
Base-Backbone interact. energy: -0.972
local terms energy: -219.141264
where:
bonds (distance) C4'-P energy: -42.800
bonds (distance) P-C4' energy: -47.492
flat angles C4'-P-C4' energy: -47.011
flat angles P-C4'-P energy: -30.519
tors. eta vs tors. theta energy: -51.319
Dist. restrs. and SS energy: 0.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 400
Temperature: 1.157143
Total energy: -622.032048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.032048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.398086 (E_RNA)
where:
Base-Base interactions energy: -441.075
where: short stacking energy: -205.970
Base-Backbone interact. energy: -0.258
local terms energy: -181.064150
where:
bonds (distance) C4'-P energy: -31.100
bonds (distance) P-C4' energy: -39.504
flat angles C4'-P-C4' energy: -39.407
flat angles P-C4'-P energy: -24.547
tors. eta vs tors. theta energy: -46.506
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: 6
=====================================
Write number: 400
Temperature: 1.221429
Total energy: -596.340403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.340403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.212042 (E_RNA)
where:
Base-Base interactions energy: -436.759
where: short stacking energy: -172.982
Base-Backbone interact. energy: -2.007
local terms energy: -158.446808
where:
bonds (distance) C4'-P energy: -33.742
bonds (distance) P-C4' energy: -36.629
flat angles C4'-P-C4' energy: -43.512
flat angles P-C4'-P energy: -11.320
tors. eta vs tors. theta energy: -33.244
Dist. restrs. and SS energy: 0.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 400
Temperature: 1.285714
Total energy: -577.345217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.345217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.035085 (E_RNA)
where:
Base-Base interactions energy: -407.816
where: short stacking energy: -176.277
Base-Backbone interact. energy: -0.772
local terms energy: -169.446687
where:
bonds (distance) C4'-P energy: -37.495
bonds (distance) P-C4' energy: -29.257
flat angles C4'-P-C4' energy: -37.980
flat angles P-C4'-P energy: -20.428
tors. eta vs tors. theta energy: -44.287
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: 7
=====================================
Write number: 400
Temperature: 1.350000
Total energy: -529.851222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.851222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.381301 (E_RNA)
where:
Base-Base interactions energy: -370.072
where: short stacking energy: -150.382
Base-Backbone interact. energy: -0.530
local terms energy: -160.779946
where:
bonds (distance) C4'-P energy: -27.301
bonds (distance) P-C4' energy: -38.400
flat angles C4'-P-C4' energy: -42.720
flat angles P-C4'-P energy: -29.892
tors. eta vs tors. theta energy: -22.467
Dist. restrs. and SS energy: 1.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 401
Temperature: 0.900000
Total energy: -818.501420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.501420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.071504 (E_RNA)
where:
Base-Base interactions energy: -583.310
where: short stacking energy: -233.410
Base-Backbone interact. energy: -0.429
local terms energy: -237.332351
where:
bonds (distance) C4'-P energy: -47.119
bonds (distance) P-C4' energy: -44.822
flat angles C4'-P-C4' energy: -50.834
flat angles P-C4'-P energy: -32.429
tors. eta vs tors. theta energy: -62.128
Dist. restrs. and SS energy: 2.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 401
Temperature: 0.964286
Total energy: -786.625186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.625186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.585394 (E_RNA)
where:
Base-Base interactions energy: -553.282
where: short stacking energy: -224.605
Base-Backbone interact. energy: -0.589
local terms energy: -234.713881
where:
bonds (distance) C4'-P energy: -41.072
bonds (distance) P-C4' energy: -47.925
flat angles C4'-P-C4' energy: -54.862
flat angles P-C4'-P energy: -33.055
tors. eta vs tors. theta energy: -57.799
Dist. restrs. and SS energy: 1.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 401
Temperature: 1.028571
Total energy: -766.618973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -766.618973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.634006 (E_RNA)
where:
Base-Base interactions energy: -540.681
where: short stacking energy: -237.931
Base-Backbone interact. energy: -1.634
local terms energy: -230.318614
where:
bonds (distance) C4'-P energy: -39.860
bonds (distance) P-C4' energy: -46.181
flat angles C4'-P-C4' energy: -47.804
flat angles P-C4'-P energy: -38.281
tors. eta vs tors. theta energy: -58.193
Dist. restrs. and SS energy: 6.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 401
Temperature: 1.092857
Total energy: -688.049407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.049407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.187765 (E_RNA)
where:
Base-Base interactions energy: -485.957
where: short stacking energy: -203.097
Base-Backbone interact. energy: -1.060
local terms energy: -202.170254
where:
bonds (distance) C4'-P energy: -38.408
bonds (distance) P-C4' energy: -42.694
flat angles C4'-P-C4' energy: -40.541
flat angles P-C4'-P energy: -26.339
tors. eta vs tors. theta energy: -54.189
Dist. restrs. and SS energy: 1.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 401
Temperature: 1.157143
Total energy: -627.760951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.760951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.616691 (E_RNA)
where:
Base-Base interactions energy: -421.735
where: short stacking energy: -189.037
Base-Backbone interact. energy: -0.062
local terms energy: -206.820409
where:
bonds (distance) C4'-P energy: -33.110
bonds (distance) P-C4' energy: -49.474
flat angles C4'-P-C4' energy: -50.757
flat angles P-C4'-P energy: -23.140
tors. eta vs tors. theta energy: -50.340
Dist. restrs. and SS energy: 0.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 401
Temperature: 1.221429
Total energy: -573.740868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.740868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.200220 (E_RNA)
where:
Base-Base interactions energy: -389.125
where: short stacking energy: -152.352
Base-Backbone interact. energy: -3.278
local terms energy: -181.797184
where:
bonds (distance) C4'-P energy: -47.558
bonds (distance) P-C4' energy: -44.320
flat angles C4'-P-C4' energy: -29.648
flat angles P-C4'-P energy: -22.537
tors. eta vs tors. theta energy: -37.735
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: 7, replica: 1
=====================================
Write number: 401
Temperature: 1.285714
Total energy: -572.001161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.001161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.129757 (E_RNA)
where:
Base-Base interactions energy: -397.248
where: short stacking energy: -160.147
Base-Backbone interact. energy: -0.550
local terms energy: -175.331820
where:
bonds (distance) C4'-P energy: -34.525
bonds (distance) P-C4' energy: -36.506
flat angles C4'-P-C4' energy: -33.339
flat angles P-C4'-P energy: -28.940
tors. eta vs tors. theta energy: -42.021
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: 7
=====================================
Write number: 401
Temperature: 1.350000
Total energy: -531.979167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.979167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.151978 (E_RNA)
where:
Base-Base interactions energy: -365.297
where: short stacking energy: -148.530
Base-Backbone interact. energy: 0.251
local terms energy: -168.106661
where:
bonds (distance) C4'-P energy: -23.011
bonds (distance) P-C4' energy: -54.532
flat angles C4'-P-C4' energy: -43.441
flat angles P-C4'-P energy: -26.188
tors. eta vs tors. theta energy: -20.934
Dist. restrs. and SS energy: 1.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 402
Temperature: 0.900000
Total energy: -827.436713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.436713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.854296 (E_RNA)
where:
Base-Base interactions energy: -577.966
where: short stacking energy: -236.258
Base-Backbone interact. energy: -2.415
local terms energy: -248.473163
where:
bonds (distance) C4'-P energy: -44.304
bonds (distance) P-C4' energy: -46.682
flat angles C4'-P-C4' energy: -53.131
flat angles P-C4'-P energy: -37.114
tors. eta vs tors. theta energy: -67.243
Dist. restrs. and SS energy: 1.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 402
Temperature: 0.964286
Total energy: -799.090217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.090217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.004288 (E_RNA)
where:
Base-Base interactions energy: -560.763
where: short stacking energy: -225.373
Base-Backbone interact. energy: -2.668
local terms energy: -237.572771
where:
bonds (distance) C4'-P energy: -41.299
bonds (distance) P-C4' energy: -43.291
flat angles C4'-P-C4' energy: -49.026
flat angles P-C4'-P energy: -40.059
tors. eta vs tors. theta energy: -63.897
Dist. restrs. and SS energy: 1.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 402
Temperature: 1.028571
Total energy: -775.030205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.030205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.394799 (E_RNA)
where:
Base-Base interactions energy: -555.421
where: short stacking energy: -236.507
Base-Backbone interact. energy: 1.978
local terms energy: -225.951667
where:
bonds (distance) C4'-P energy: -39.672
bonds (distance) P-C4' energy: -42.678
flat angles C4'-P-C4' energy: -47.169
flat angles P-C4'-P energy: -36.045
tors. eta vs tors. theta energy: -60.388
Dist. restrs. and SS energy: 4.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 402
Temperature: 1.092857
Total energy: -674.160041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.160041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.320027 (E_RNA)
where:
Base-Base interactions energy: -465.872
where: short stacking energy: -212.577
Base-Backbone interact. energy: 0.060
local terms energy: -209.507664
where:
bonds (distance) C4'-P energy: -40.535
bonds (distance) P-C4' energy: -33.090
flat angles C4'-P-C4' energy: -51.448
flat angles P-C4'-P energy: -25.372
tors. eta vs tors. theta energy: -59.063
Dist. restrs. and SS energy: 1.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 402
Temperature: 1.157143
Total energy: -627.621613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.621613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.609388 (E_RNA)
where:
Base-Base interactions energy: -419.953
where: short stacking energy: -197.833
Base-Backbone interact. energy: -0.134
local terms energy: -208.522970
where:
bonds (distance) C4'-P energy: -31.593
bonds (distance) P-C4' energy: -36.612
flat angles C4'-P-C4' energy: -53.624
flat angles P-C4'-P energy: -35.328
tors. eta vs tors. theta energy: -51.366
Dist. restrs. and SS energy: 0.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 402
Temperature: 1.221429
Total energy: -585.795651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.795651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.354583 (E_RNA)
where:
Base-Base interactions energy: -413.227
where: short stacking energy: -168.086
Base-Backbone interact. energy: -0.117
local terms energy: -173.010336
where:
bonds (distance) C4'-P energy: -41.446
bonds (distance) P-C4' energy: -38.694
flat angles C4'-P-C4' energy: -30.081
flat angles P-C4'-P energy: -24.980
tors. eta vs tors. theta energy: -37.809
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: 1
=====================================
Write number: 402
Temperature: 1.285714
Total energy: -606.086548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.086548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.331754 (E_RNA)
where:
Base-Base interactions energy: -424.121
where: short stacking energy: -176.821
Base-Backbone interact. energy: 0.087
local terms energy: -183.297305
where:
bonds (distance) C4'-P energy: -28.777
bonds (distance) P-C4' energy: -34.602
flat angles C4'-P-C4' energy: -39.598
flat angles P-C4'-P energy: -29.941
tors. eta vs tors. theta energy: -50.379
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: 8, replica: 7
=====================================
Write number: 402
Temperature: 1.350000
Total energy: -521.429361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.429361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.841846 (E_RNA)
where:
Base-Base interactions energy: -367.698
where: short stacking energy: -150.718
Base-Backbone interact. energy: -0.442
local terms energy: -153.701924
where:
bonds (distance) C4'-P energy: -33.239
bonds (distance) P-C4' energy: -30.271
flat angles C4'-P-C4' energy: -39.702
flat angles P-C4'-P energy: -17.959
tors. eta vs tors. theta energy: -32.531
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: 1, replica: 4
=====================================
Write number: 403
Temperature: 0.900000
Total energy: -826.934352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.934352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.567999 (E_RNA)
where:
Base-Base interactions energy: -581.667
where: short stacking energy: -245.022
Base-Backbone interact. energy: -2.348
local terms energy: -244.552822
where:
bonds (distance) C4'-P energy: -41.348
bonds (distance) P-C4' energy: -40.385
flat angles C4'-P-C4' energy: -51.031
flat angles P-C4'-P energy: -44.540
tors. eta vs tors. theta energy: -67.250
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: 2, replica: 5
=====================================
Write number: 403
Temperature: 0.964286
Total energy: -787.609922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.609922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.150922 (E_RNA)
where:
Base-Base interactions energy: -559.843
where: short stacking energy: -237.002
Base-Backbone interact. energy: 1.427
local terms energy: -230.734773
where:
bonds (distance) C4'-P energy: -49.108
bonds (distance) P-C4' energy: -44.920
flat angles C4'-P-C4' energy: -51.572
flat angles P-C4'-P energy: -25.138
tors. eta vs tors. theta energy: -59.997
Dist. restrs. and SS energy: 1.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 403
Temperature: 1.028571
Total energy: -746.285435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.285435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.204254 (E_RNA)
where:
Base-Base interactions energy: -523.266
where: short stacking energy: -219.362
Base-Backbone interact. energy: -0.493
local terms energy: -231.444400
where:
bonds (distance) C4'-P energy: -37.171
bonds (distance) P-C4' energy: -45.039
flat angles C4'-P-C4' energy: -53.600
flat angles P-C4'-P energy: -39.532
tors. eta vs tors. theta energy: -56.103
Dist. restrs. and SS energy: 8.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 403
Temperature: 1.092857
Total energy: -692.967483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.967483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.409097 (E_RNA)
where:
Base-Base interactions energy: -476.875
where: short stacking energy: -197.353
Base-Backbone interact. energy: 1.244
local terms energy: -218.777907
where:
bonds (distance) C4'-P energy: -43.601
bonds (distance) P-C4' energy: -47.502
flat angles C4'-P-C4' energy: -43.714
flat angles P-C4'-P energy: -30.938
tors. eta vs tors. theta energy: -53.024
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: 5, replica: 8
=====================================
Write number: 403
Temperature: 1.157143
Total energy: -649.521414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.521414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.963744 (E_RNA)
where:
Base-Base interactions energy: -441.869
where: short stacking energy: -216.178
Base-Backbone interact. energy: 1.749
local terms energy: -210.844203
where:
bonds (distance) C4'-P energy: -37.969
bonds (distance) P-C4' energy: -43.150
flat angles C4'-P-C4' energy: -48.955
flat angles P-C4'-P energy: -29.039
tors. eta vs tors. theta energy: -51.730
Dist. restrs. and SS energy: 1.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 403
Temperature: 1.221429
Total energy: -601.035319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.035319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.229542 (E_RNA)
where:
Base-Base interactions energy: -417.749
where: short stacking energy: -175.722
Base-Backbone interact. energy: -0.648
local terms energy: -182.832341
where:
bonds (distance) C4'-P energy: -36.228
bonds (distance) P-C4' energy: -42.223
flat angles C4'-P-C4' energy: -48.458
flat angles P-C4'-P energy: -13.723
tors. eta vs tors. theta energy: -42.200
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: 1
=====================================
Write number: 403
Temperature: 1.285714
Total energy: -578.393447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.393447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.222570 (E_RNA)
where:
Base-Base interactions energy: -402.769
where: short stacking energy: -172.399
Base-Backbone interact. energy: 0.736
local terms energy: -178.189709
where:
bonds (distance) C4'-P energy: -31.959
bonds (distance) P-C4' energy: -39.392
flat angles C4'-P-C4' energy: -38.653
flat angles P-C4'-P energy: -25.226
tors. eta vs tors. theta energy: -42.959
Dist. restrs. and SS energy: 1.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 403
Temperature: 1.350000
Total energy: -512.826205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.826205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.692041 (E_RNA)
where:
Base-Base interactions energy: -355.502
where: short stacking energy: -142.179
Base-Backbone interact. energy: -0.379
local terms energy: -158.810987
where:
bonds (distance) C4'-P energy: -37.793
bonds (distance) P-C4' energy: -36.653
flat angles C4'-P-C4' energy: -41.945
flat angles P-C4'-P energy: -12.870
tors. eta vs tors. theta energy: -29.550
Dist. restrs. and SS energy: 1.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 404
Temperature: 0.900000
Total energy: -829.205401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.205401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.482474 (E_RNA)
where:
Base-Base interactions energy: -595.935
where: short stacking energy: -243.234
Base-Backbone interact. energy: -1.759
local terms energy: -233.789093
where:
bonds (distance) C4'-P energy: -45.605
bonds (distance) P-C4' energy: -40.014
flat angles C4'-P-C4' energy: -50.915
flat angles P-C4'-P energy: -32.332
tors. eta vs tors. theta energy: -64.923
Dist. restrs. and SS energy: 2.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 404
Temperature: 0.964286
Total energy: -787.803600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.803600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.672812 (E_RNA)
where:
Base-Base interactions energy: -553.578
where: short stacking energy: -221.593
Base-Backbone interact. energy: 0.311
local terms energy: -236.406575
where:
bonds (distance) C4'-P energy: -49.977
bonds (distance) P-C4' energy: -49.390
flat angles C4'-P-C4' energy: -46.091
flat angles P-C4'-P energy: -31.693
tors. eta vs tors. theta energy: -59.256
Dist. restrs. and SS energy: 1.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 404
Temperature: 1.028571
Total energy: -765.550654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.550654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.307769 (E_RNA)
where:
Base-Base interactions energy: -549.214
where: short stacking energy: -221.482
Base-Backbone interact. energy: 1.257
local terms energy: -222.350677
where:
bonds (distance) C4'-P energy: -36.894
bonds (distance) P-C4' energy: -41.492
flat angles C4'-P-C4' energy: -52.922
flat angles P-C4'-P energy: -32.144
tors. eta vs tors. theta energy: -58.898
Dist. restrs. and SS energy: 4.757 (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: 2
=====================================
Write number: 404
Temperature: 1.092857
Total energy: -703.440594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.440594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.372134 (E_RNA)
where:
Base-Base interactions energy: -483.807
where: short stacking energy: -215.157
Base-Backbone interact. energy: -2.858
local terms energy: -218.707230
where:
bonds (distance) C4'-P energy: -41.410
bonds (distance) P-C4' energy: -40.730
flat angles C4'-P-C4' energy: -49.349
flat angles P-C4'-P energy: -29.717
tors. eta vs tors. theta energy: -57.501
Dist. restrs. and SS energy: 1.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 404
Temperature: 1.157143
Total energy: -617.289510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.289510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.260848 (E_RNA)
where:
Base-Base interactions energy: -431.311
where: short stacking energy: -176.325
Base-Backbone interact. energy: -1.039
local terms energy: -186.911016
where:
bonds (distance) C4'-P energy: -37.663
bonds (distance) P-C4' energy: -39.545
flat angles C4'-P-C4' energy: -40.665
flat angles P-C4'-P energy: -28.972
tors. eta vs tors. theta energy: -40.066
Dist. restrs. and SS energy: 1.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 404
Temperature: 1.221429
Total energy: -614.734004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.734004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.667008 (E_RNA)
where:
Base-Base interactions energy: -418.448
where: short stacking energy: -194.308
Base-Backbone interact. energy: 0.343
local terms energy: -198.562419
where:
bonds (distance) C4'-P energy: -36.374
bonds (distance) P-C4' energy: -39.180
flat angles C4'-P-C4' energy: -47.889
flat angles P-C4'-P energy: -24.536
tors. eta vs tors. theta energy: -50.584
Dist. restrs. and SS energy: 1.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 404
Temperature: 1.285714
Total energy: -591.305612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.305612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.683830 (E_RNA)
where:
Base-Base interactions energy: -418.847
where: short stacking energy: -186.032
Base-Backbone interact. energy: -0.878
local terms energy: -172.958479
where:
bonds (distance) C4'-P energy: -23.476
bonds (distance) P-C4' energy: -39.930
flat angles C4'-P-C4' energy: -43.073
flat angles P-C4'-P energy: -16.676
tors. eta vs tors. theta energy: -49.804
Dist. restrs. and SS energy: 1.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 404
Temperature: 1.350000
Total energy: -525.330426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.330426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.378001 (E_RNA)
where:
Base-Base interactions energy: -349.786
where: short stacking energy: -142.032
Base-Backbone interact. energy: 0.569
local terms energy: -177.161153
where:
bonds (distance) C4'-P energy: -31.201
bonds (distance) P-C4' energy: -44.821
flat angles C4'-P-C4' energy: -45.024
flat angles P-C4'-P energy: -32.538
tors. eta vs tors. theta energy: -23.577
Dist. restrs. and SS energy: 1.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 405
Temperature: 0.900000
Total energy: -834.125190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.125190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.777119 (E_RNA)
where:
Base-Base interactions energy: -601.818
where: short stacking energy: -257.619
Base-Backbone interact. energy: -0.172
local terms energy: -233.786913
where:
bonds (distance) C4'-P energy: -37.327
bonds (distance) P-C4' energy: -46.821
flat angles C4'-P-C4' energy: -51.720
flat angles P-C4'-P energy: -32.134
tors. eta vs tors. theta energy: -65.785
Dist. restrs. and SS energy: 1.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 405
Temperature: 0.964286
Total energy: -793.988267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.988267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.824932 (E_RNA)
where:
Base-Base interactions energy: -565.186
where: short stacking energy: -221.628
Base-Backbone interact. energy: -1.387
local terms energy: -229.252165
where:
bonds (distance) C4'-P energy: -54.368
bonds (distance) P-C4' energy: -39.357
flat angles C4'-P-C4' energy: -45.128
flat angles P-C4'-P energy: -33.074
tors. eta vs tors. theta energy: -57.326
Dist. restrs. and SS energy: 1.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 405
Temperature: 1.028571
Total energy: -769.398920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.398920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.153247 (E_RNA)
where:
Base-Base interactions energy: -543.038
where: short stacking energy: -220.410
Base-Backbone interact. energy: -0.551
local terms energy: -227.563892
where:
bonds (distance) C4'-P energy: -37.497
bonds (distance) P-C4' energy: -46.664
flat angles C4'-P-C4' energy: -53.075
flat angles P-C4'-P energy: -33.698
tors. eta vs tors. theta energy: -56.630
Dist. restrs. and SS energy: 1.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 405
Temperature: 1.092857
Total energy: -681.321154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.321154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.122238 (E_RNA)
where:
Base-Base interactions energy: -466.146
where: short stacking energy: -191.999
Base-Backbone interact. energy: -2.257
local terms energy: -213.719033
where:
bonds (distance) C4'-P energy: -39.383
bonds (distance) P-C4' energy: -37.614
flat angles C4'-P-C4' energy: -44.133
flat angles P-C4'-P energy: -39.447
tors. eta vs tors. theta energy: -53.143
Dist. restrs. and SS energy: 0.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 405
Temperature: 1.157143
Total energy: -616.155223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.155223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.613477 (E_RNA)
where:
Base-Base interactions energy: -425.000
where: short stacking energy: -185.208
Base-Backbone interact. energy: -0.194
local terms energy: -192.419615
where:
bonds (distance) C4'-P energy: -44.717
bonds (distance) P-C4' energy: -39.369
flat angles C4'-P-C4' energy: -37.368
flat angles P-C4'-P energy: -30.341
tors. eta vs tors. theta energy: -40.626
Dist. restrs. and SS energy: 1.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 405
Temperature: 1.221429
Total energy: -597.884341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.884341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.383083 (E_RNA)
where:
Base-Base interactions energy: -420.719
where: short stacking energy: -174.501
Base-Backbone interact. energy: 2.035
local terms energy: -179.699755
where:
bonds (distance) C4'-P energy: -36.028
bonds (distance) P-C4' energy: -43.303
flat angles C4'-P-C4' energy: -36.712
flat angles P-C4'-P energy: -25.126
tors. eta vs tors. theta energy: -38.531
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: 8
=====================================
Write number: 405
Temperature: 1.285714
Total energy: -574.004135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.004135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.695730 (E_RNA)
where:
Base-Base interactions energy: -392.153
where: short stacking energy: -169.766
Base-Backbone interact. energy: -0.563
local terms energy: -182.979665
where:
bonds (distance) C4'-P energy: -29.900
bonds (distance) P-C4' energy: -40.249
flat angles C4'-P-C4' energy: -41.954
flat angles P-C4'-P energy: -25.633
tors. eta vs tors. theta energy: -45.244
Dist. restrs. and SS energy: 1.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 405
Temperature: 1.350000
Total energy: -506.214215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.214215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.809024 (E_RNA)
where:
Base-Base interactions energy: -339.629
where: short stacking energy: -140.022
Base-Backbone interact. energy: 0.027
local terms energy: -168.207154
where:
bonds (distance) C4'-P energy: -36.512
bonds (distance) P-C4' energy: -41.227
flat angles C4'-P-C4' energy: -26.830
flat angles P-C4'-P energy: -30.737
tors. eta vs tors. theta energy: -32.901
Dist. restrs. and SS energy: 1.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 406
Temperature: 0.900000
Total energy: -822.086107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.086107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.881751 (E_RNA)
where:
Base-Base interactions energy: -584.675
where: short stacking energy: -240.427
Base-Backbone interact. energy: -0.345
local terms energy: -238.861282
where:
bonds (distance) C4'-P energy: -46.572
bonds (distance) P-C4' energy: -44.816
flat angles C4'-P-C4' energy: -49.728
flat angles P-C4'-P energy: -36.416
tors. eta vs tors. theta energy: -61.329
Dist. restrs. and SS energy: 1.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 406
Temperature: 0.964286
Total energy: -812.768534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.768534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.523574 (E_RNA)
where:
Base-Base interactions energy: -567.800
where: short stacking energy: -236.561
Base-Backbone interact. energy: -1.830
local terms energy: -244.893556
where:
bonds (distance) C4'-P energy: -45.312
bonds (distance) P-C4' energy: -53.243
flat angles C4'-P-C4' energy: -46.013
flat angles P-C4'-P energy: -35.991
tors. eta vs tors. theta energy: -64.334
Dist. restrs. and SS energy: 1.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 406
Temperature: 1.028571
Total energy: -757.791304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.791304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.632881 (E_RNA)
where:
Base-Base interactions energy: -537.401
where: short stacking energy: -209.414
Base-Backbone interact. energy: -0.624
local terms energy: -221.607370
where:
bonds (distance) C4'-P energy: -42.459
bonds (distance) P-C4' energy: -42.068
flat angles C4'-P-C4' energy: -51.152
flat angles P-C4'-P energy: -30.800
tors. eta vs tors. theta energy: -55.129
Dist. restrs. and SS energy: 1.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 406
Temperature: 1.092857
Total energy: -665.172934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.172934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.136838 (E_RNA)
where:
Base-Base interactions energy: -445.123
where: short stacking energy: -204.521
Base-Backbone interact. energy: -0.966
local terms energy: -222.047745
where:
bonds (distance) C4'-P energy: -45.793
bonds (distance) P-C4' energy: -40.696
flat angles C4'-P-C4' energy: -41.683
flat angles P-C4'-P energy: -37.232
tors. eta vs tors. theta energy: -56.645
Dist. restrs. and SS energy: 2.964 (S_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: 406
Temperature: 1.157143
Total energy: -620.987361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.987361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.199116 (E_RNA)
where:
Base-Base interactions energy: -438.191
where: short stacking energy: -177.452
Base-Backbone interact. energy: 1.655
local terms energy: -184.662640
where:
bonds (distance) C4'-P energy: -44.857
bonds (distance) P-C4' energy: -39.108
flat angles C4'-P-C4' energy: -38.147
flat angles P-C4'-P energy: -26.083
tors. eta vs tors. theta energy: -36.468
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: 1
=====================================
Write number: 406
Temperature: 1.221429
Total energy: -583.898528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.898528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.223039 (E_RNA)
where:
Base-Base interactions energy: -400.074
where: short stacking energy: -166.224
Base-Backbone interact. energy: 0.268
local terms energy: -184.416584
where:
bonds (distance) C4'-P energy: -37.233
bonds (distance) P-C4' energy: -39.959
flat angles C4'-P-C4' energy: -38.882
flat angles P-C4'-P energy: -30.609
tors. eta vs tors. theta energy: -37.734
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: 8
=====================================
Write number: 406
Temperature: 1.285714
Total energy: -588.383292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.383292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.416371 (E_RNA)
where:
Base-Base interactions energy: -392.722
where: short stacking energy: -177.034
Base-Backbone interact. energy: -0.275
local terms energy: -197.420096
where:
bonds (distance) C4'-P energy: -38.949
bonds (distance) P-C4' energy: -38.712
flat angles C4'-P-C4' energy: -47.728
flat angles P-C4'-P energy: -23.842
tors. eta vs tors. theta energy: -48.189
Dist. restrs. and SS energy: 2.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 406
Temperature: 1.350000
Total energy: -520.943828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.943828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.124511 (E_RNA)
where:
Base-Base interactions energy: -354.890
where: short stacking energy: -150.661
Base-Backbone interact. energy: 2.149
local terms energy: -171.383725
where:
bonds (distance) C4'-P energy: -43.123
bonds (distance) P-C4' energy: -27.894
flat angles C4'-P-C4' energy: -45.352
flat angles P-C4'-P energy: -26.417
tors. eta vs tors. theta energy: -28.598
Dist. restrs. and SS energy: 3.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 407
Temperature: 0.900000
Total energy: -817.824490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.824490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.628302 (E_RNA)
where:
Base-Base interactions energy: -600.071
where: short stacking energy: -251.908
Base-Backbone interact. energy: -0.896
local terms energy: -217.661188
where:
bonds (distance) C4'-P energy: -39.802
bonds (distance) P-C4' energy: -42.517
flat angles C4'-P-C4' energy: -48.129
flat angles P-C4'-P energy: -23.436
tors. eta vs tors. theta energy: -63.777
Dist. restrs. and SS energy: 0.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 407
Temperature: 0.964286
Total energy: -811.941312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.941312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.408562 (E_RNA)
where:
Base-Base interactions energy: -567.555
where: short stacking energy: -230.636
Base-Backbone interact. energy: 0.012
local terms energy: -246.866016
where:
bonds (distance) C4'-P energy: -42.374
bonds (distance) P-C4' energy: -45.269
flat angles C4'-P-C4' energy: -58.972
flat angles P-C4'-P energy: -35.250
tors. eta vs tors. theta energy: -65.002
Dist. restrs. and SS energy: 2.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 407
Temperature: 1.028571
Total energy: -734.206202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -734.206202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.115524 (E_RNA)
where:
Base-Base interactions energy: -522.710
where: short stacking energy: -232.214
Base-Backbone interact. energy: -0.636
local terms energy: -220.768768
where:
bonds (distance) C4'-P energy: -35.494
bonds (distance) P-C4' energy: -41.846
flat angles C4'-P-C4' energy: -54.985
flat angles P-C4'-P energy: -27.038
tors. eta vs tors. theta energy: -61.406
Dist. restrs. and SS energy: 9.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 407
Temperature: 1.092857
Total energy: -626.737799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.737799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.109645 (E_RNA)
where:
Base-Base interactions energy: -436.828
where: short stacking energy: -190.228
Base-Backbone interact. energy: -0.950
local terms energy: -190.331429
where:
bonds (distance) C4'-P energy: -33.006
bonds (distance) P-C4' energy: -34.926
flat angles C4'-P-C4' energy: -46.230
flat angles P-C4'-P energy: -30.224
tors. eta vs tors. theta energy: -45.945
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: 5, replica: 2
=====================================
Write number: 407
Temperature: 1.157143
Total energy: -643.181063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.181063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.939097 (E_RNA)
where:
Base-Base interactions energy: -443.075
where: short stacking energy: -203.678
Base-Backbone interact. energy: -0.137
local terms energy: -200.727559
where:
bonds (distance) C4'-P energy: -32.853
bonds (distance) P-C4' energy: -43.058
flat angles C4'-P-C4' energy: -43.224
flat angles P-C4'-P energy: -28.962
tors. eta vs tors. theta energy: -52.630
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: 6, replica: 8
=====================================
Write number: 407
Temperature: 1.221429
Total energy: -591.221703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.221703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.380116 (E_RNA)
where:
Base-Base interactions energy: -393.751
where: short stacking energy: -189.473
Base-Backbone interact. energy: -0.460
local terms energy: -199.169397
where:
bonds (distance) C4'-P energy: -30.803
bonds (distance) P-C4' energy: -46.488
flat angles C4'-P-C4' energy: -40.910
flat angles P-C4'-P energy: -31.119
tors. eta vs tors. theta energy: -49.849
Dist. restrs. and SS energy: 2.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 407
Temperature: 1.285714
Total energy: -616.282350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.282350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.831795 (E_RNA)
where:
Base-Base interactions energy: -432.648
where: short stacking energy: -182.714
Base-Backbone interact. energy: -0.413
local terms energy: -183.770295
where:
bonds (distance) C4'-P energy: -40.305
bonds (distance) P-C4' energy: -38.325
flat angles C4'-P-C4' energy: -42.263
flat angles P-C4'-P energy: -21.549
tors. eta vs tors. theta energy: -41.329
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 407
Temperature: 1.350000
Total energy: -545.916492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.916492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.521300 (E_RNA)
where:
Base-Base interactions energy: -379.693
where: short stacking energy: -158.022
Base-Backbone interact. energy: -0.668
local terms energy: -171.160657
where:
bonds (distance) C4'-P energy: -32.718
bonds (distance) P-C4' energy: -45.817
flat angles C4'-P-C4' energy: -36.113
flat angles P-C4'-P energy: -18.869
tors. eta vs tors. theta energy: -37.644
Dist. restrs. and SS energy: 5.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 408
Temperature: 0.900000
Total energy: -847.054910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.054910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.914983 (E_RNA)
where:
Base-Base interactions energy: -607.192
where: short stacking energy: -261.015
Base-Backbone interact. energy: -0.701
local terms energy: -240.022427
where:
bonds (distance) C4'-P energy: -46.012
bonds (distance) P-C4' energy: -42.320
flat angles C4'-P-C4' energy: -50.606
flat angles P-C4'-P energy: -37.917
tors. eta vs tors. theta energy: -63.167
Dist. restrs. and SS energy: 0.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 408
Temperature: 0.964286
Total energy: -796.788729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.788729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.822726 (E_RNA)
where:
Base-Base interactions energy: -564.020
where: short stacking energy: -230.675
Base-Backbone interact. energy: -0.128
local terms energy: -234.675131
where:
bonds (distance) C4'-P energy: -48.202
bonds (distance) P-C4' energy: -40.964
flat angles C4'-P-C4' energy: -54.799
flat angles P-C4'-P energy: -34.218
tors. eta vs tors. theta energy: -56.491
Dist. restrs. and SS energy: 2.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 408
Temperature: 1.028571
Total energy: -780.874053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.874053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.680598 (E_RNA)
where:
Base-Base interactions energy: -560.631
where: short stacking energy: -247.519
Base-Backbone interact. energy: -0.732
local terms energy: -232.317458
where:
bonds (distance) C4'-P energy: -39.855
bonds (distance) P-C4' energy: -48.885
flat angles C4'-P-C4' energy: -50.290
flat angles P-C4'-P energy: -33.125
tors. eta vs tors. theta energy: -60.162
Dist. restrs. and SS energy: 12.807 (S_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: 408
Temperature: 1.092857
Total energy: -610.316541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.316541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.348947 (E_RNA)
where:
Base-Base interactions energy: -418.042
where: short stacking energy: -179.291
Base-Backbone interact. energy: -0.604
local terms energy: -192.702958
where:
bonds (distance) C4'-P energy: -30.752
bonds (distance) P-C4' energy: -47.280
flat angles C4'-P-C4' energy: -43.627
flat angles P-C4'-P energy: -25.620
tors. eta vs tors. theta energy: -45.425
Dist. restrs. and SS energy: 1.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 408
Temperature: 1.157143
Total energy: -636.414116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.414116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.032471 (E_RNA)
where:
Base-Base interactions energy: -427.259
where: short stacking energy: -210.992
Base-Backbone interact. energy: -0.182
local terms energy: -209.590976
where:
bonds (distance) C4'-P energy: -46.167
bonds (distance) P-C4' energy: -44.088
flat angles C4'-P-C4' energy: -45.069
flat angles P-C4'-P energy: -22.823
tors. eta vs tors. theta energy: -51.444
Dist. restrs. and SS energy: 0.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 408
Temperature: 1.221429
Total energy: -577.953196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.953196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.204160 (E_RNA)
where:
Base-Base interactions energy: -385.686
where: short stacking energy: -182.527
Base-Backbone interact. energy: 0.628
local terms energy: -194.145854
where:
bonds (distance) C4'-P energy: -40.313
bonds (distance) P-C4' energy: -32.904
flat angles C4'-P-C4' energy: -46.811
flat angles P-C4'-P energy: -24.556
tors. eta vs tors. theta energy: -49.562
Dist. restrs. and SS energy: 1.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 408
Temperature: 1.285714
Total energy: -625.040823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.040823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.497800 (E_RNA)
where:
Base-Base interactions energy: -428.897
where: short stacking energy: -179.703
Base-Backbone interact. energy: 2.462
local terms energy: -199.062583
where:
bonds (distance) C4'-P energy: -47.133
bonds (distance) P-C4' energy: -39.505
flat angles C4'-P-C4' energy: -45.927
flat angles P-C4'-P energy: -19.233
tors. eta vs tors. theta energy: -47.265
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: 408
Temperature: 1.350000
Total energy: -524.927056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.927056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.441411 (E_RNA)
where:
Base-Base interactions energy: -358.785
where: short stacking energy: -154.694
Base-Backbone interact. energy: 4.990
local terms energy: -175.646725
where:
bonds (distance) C4'-P energy: -47.452
bonds (distance) P-C4' energy: -35.148
flat angles C4'-P-C4' energy: -37.524
flat angles P-C4'-P energy: -22.049
tors. eta vs tors. theta energy: -33.473
Dist. restrs. and SS energy: 4.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 409
Temperature: 0.900000
Total energy: -828.265275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.265275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.860892 (E_RNA)
where:
Base-Base interactions energy: -599.177
where: short stacking energy: -247.194
Base-Backbone interact. energy: -0.695
local terms energy: -229.989817
where:
bonds (distance) C4'-P energy: -44.747
bonds (distance) P-C4' energy: -45.205
flat angles C4'-P-C4' energy: -43.471
flat angles P-C4'-P energy: -32.592
tors. eta vs tors. theta energy: -63.976
Dist. restrs. and SS energy: 1.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 409
Temperature: 0.964286
Total energy: -796.876643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.876643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.509483 (E_RNA)
where:
Base-Base interactions energy: -561.971
where: short stacking energy: -224.067
Base-Backbone interact. energy: -1.757
local terms energy: -234.781651
where:
bonds (distance) C4'-P energy: -49.285
bonds (distance) P-C4' energy: -53.566
flat angles C4'-P-C4' energy: -46.138
flat angles P-C4'-P energy: -32.284
tors. eta vs tors. theta energy: -53.508
Dist. restrs. and SS energy: 1.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 409
Temperature: 1.028571
Total energy: -756.877431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.877431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.724319 (E_RNA)
where:
Base-Base interactions energy: -545.234
where: short stacking energy: -238.806
Base-Backbone interact. energy: 1.955
local terms energy: -222.445005
where:
bonds (distance) C4'-P energy: -42.408
bonds (distance) P-C4' energy: -40.287
flat angles C4'-P-C4' energy: -47.997
flat angles P-C4'-P energy: -38.163
tors. eta vs tors. theta energy: -53.590
Dist. restrs. and SS energy: 8.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 409
Temperature: 1.092857
Total energy: -634.939311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.939311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.689430 (E_RNA)
where:
Base-Base interactions energy: -418.405
where: short stacking energy: -199.585
Base-Backbone interact. energy: -0.778
local terms energy: -216.506762
where:
bonds (distance) C4'-P energy: -43.145
bonds (distance) P-C4' energy: -44.827
flat angles C4'-P-C4' energy: -48.618
flat angles P-C4'-P energy: -31.231
tors. eta vs tors. theta energy: -48.686
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: 5, replica: 6
=====================================
Write number: 409
Temperature: 1.157143
Total energy: -635.762489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.762489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.729637 (E_RNA)
where:
Base-Base interactions energy: -430.578
where: short stacking energy: -187.678
Base-Backbone interact. energy: 0.649
local terms energy: -206.799876
where:
bonds (distance) C4'-P energy: -36.852
bonds (distance) P-C4' energy: -40.577
flat angles C4'-P-C4' energy: -49.651
flat angles P-C4'-P energy: -33.817
tors. eta vs tors. theta energy: -45.903
Dist. restrs. and SS energy: 0.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 409
Temperature: 1.221429
Total energy: -634.449905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.449905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.321090 (E_RNA)
where:
Base-Base interactions energy: -424.248
where: short stacking energy: -187.374
Base-Backbone interact. energy: -0.302
local terms energy: -210.771030
where:
bonds (distance) C4'-P energy: -42.322
bonds (distance) P-C4' energy: -43.749
flat angles C4'-P-C4' energy: -45.156
flat angles P-C4'-P energy: -33.436
tors. eta vs tors. theta energy: -46.107
Dist. restrs. and SS energy: 0.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 409
Temperature: 1.285714
Total energy: -549.763041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.763041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.253082 (E_RNA)
where:
Base-Base interactions energy: -389.353
where: short stacking energy: -184.587
Base-Backbone interact. energy: 1.882
local terms energy: -162.782408
where:
bonds (distance) C4'-P energy: -26.522
bonds (distance) P-C4' energy: -30.608
flat angles C4'-P-C4' energy: -32.393
flat angles P-C4'-P energy: -25.400
tors. eta vs tors. theta energy: -47.859
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 409
Temperature: 1.350000
Total energy: -550.079241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.079241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.825590 (E_RNA)
where:
Base-Base interactions energy: -383.930
where: short stacking energy: -163.994
Base-Backbone interact. energy: -0.540
local terms energy: -172.355931
where:
bonds (distance) C4'-P energy: -38.231
bonds (distance) P-C4' energy: -37.620
flat angles C4'-P-C4' energy: -37.231
flat angles P-C4'-P energy: -22.376
tors. eta vs tors. theta energy: -36.899
Dist. restrs. and SS energy: 6.746 (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: 410
Temperature: 0.900000
Total energy: -797.058869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.058869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.335445 (E_RNA)
where:
Base-Base interactions energy: -555.993
where: short stacking energy: -222.801
Base-Backbone interact. energy: 0.247
local terms energy: -242.589711
where:
bonds (distance) C4'-P energy: -42.486
bonds (distance) P-C4' energy: -48.492
flat angles C4'-P-C4' energy: -54.923
flat angles P-C4'-P energy: -37.896
tors. eta vs tors. theta energy: -58.792
Dist. restrs. and SS energy: 1.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 410
Temperature: 0.964286
Total energy: -802.523638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.523638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.877919 (E_RNA)
where:
Base-Base interactions energy: -585.997
where: short stacking energy: -243.101
Base-Backbone interact. energy: -0.721
local terms energy: -217.159380
where:
bonds (distance) C4'-P energy: -42.676
bonds (distance) P-C4' energy: -38.959
flat angles C4'-P-C4' energy: -50.564
flat angles P-C4'-P energy: -21.416
tors. eta vs tors. theta energy: -63.545
Dist. restrs. and SS energy: 1.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 410
Temperature: 1.028571
Total energy: -760.790820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -760.790820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.959889 (E_RNA)
where:
Base-Base interactions energy: -552.421
where: short stacking energy: -238.586
Base-Backbone interact. energy: -1.700
local terms energy: -213.839311
where:
bonds (distance) C4'-P energy: -36.144
bonds (distance) P-C4' energy: -40.371
flat angles C4'-P-C4' energy: -44.202
flat angles P-C4'-P energy: -31.343
tors. eta vs tors. theta energy: -61.780
Dist. restrs. and SS energy: 7.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 410
Temperature: 1.092857
Total energy: -678.806248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.806248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.418876 (E_RNA)
where:
Base-Base interactions energy: -474.537
where: short stacking energy: -219.579
Base-Backbone interact. energy: -0.519
local terms energy: -204.362732
where:
bonds (distance) C4'-P energy: -39.329
bonds (distance) P-C4' energy: -42.442
flat angles C4'-P-C4' energy: -39.878
flat angles P-C4'-P energy: -31.090
tors. eta vs tors. theta energy: -51.624
Dist. restrs. and SS energy: 0.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 410
Temperature: 1.157143
Total energy: -626.259424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.259424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.692504 (E_RNA)
where:
Base-Base interactions energy: -430.580
where: short stacking energy: -192.335
Base-Backbone interact. energy: -0.424
local terms energy: -197.688641
where:
bonds (distance) C4'-P energy: -40.191
bonds (distance) P-C4' energy: -42.044
flat angles C4'-P-C4' energy: -45.827
flat angles P-C4'-P energy: -26.264
tors. eta vs tors. theta energy: -43.363
Dist. restrs. and SS energy: 2.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 410
Temperature: 1.221429
Total energy: -612.972755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.972755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.911530 (E_RNA)
where:
Base-Base interactions energy: -415.092
where: short stacking energy: -175.978
Base-Backbone interact. energy: 0.333
local terms energy: -199.152490
where:
bonds (distance) C4'-P energy: -35.384
bonds (distance) P-C4' energy: -41.302
flat angles C4'-P-C4' energy: -52.109
flat angles P-C4'-P energy: -24.446
tors. eta vs tors. theta energy: -45.912
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: 7, replica: 7
=====================================
Write number: 410
Temperature: 1.285714
Total energy: -548.083604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.083604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.156229 (E_RNA)
where:
Base-Base interactions energy: -374.666
where: short stacking energy: -150.952
Base-Backbone interact. energy: -0.026
local terms energy: -173.463886
where:
bonds (distance) C4'-P energy: -36.500
bonds (distance) P-C4' energy: -43.293
flat angles C4'-P-C4' energy: -32.483
flat angles P-C4'-P energy: -27.485
tors. eta vs tors. theta energy: -33.703
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: 8, replica: 8
=====================================
Write number: 410
Temperature: 1.350000
Total energy: -534.327893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.327893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.953612 (E_RNA)
where:
Base-Base interactions energy: -374.374
where: short stacking energy: -155.882
Base-Backbone interact. energy: 2.102
local terms energy: -163.681928
where:
bonds (distance) C4'-P energy: -33.238
bonds (distance) P-C4' energy: -32.454
flat angles C4'-P-C4' energy: -41.768
flat angles P-C4'-P energy: -24.910
tors. eta vs tors. theta energy: -31.313
Dist. restrs. and SS energy: 1.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 411
Temperature: 0.900000
Total energy: -801.281121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.281121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.436116 (E_RNA)
where:
Base-Base interactions energy: -559.026
where: short stacking energy: -225.267
Base-Backbone interact. energy: -1.010
local terms energy: -242.400013
where:
bonds (distance) C4'-P energy: -41.035
bonds (distance) P-C4' energy: -54.680
flat angles C4'-P-C4' energy: -51.459
flat angles P-C4'-P energy: -38.239
tors. eta vs tors. theta energy: -56.987
Dist. restrs. and SS energy: 1.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 411
Temperature: 0.964286
Total energy: -814.339965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.339965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.829082 (E_RNA)
where:
Base-Base interactions energy: -571.833
where: short stacking energy: -248.963
Base-Backbone interact. energy: -0.868
local terms energy: -244.127422
where:
bonds (distance) C4'-P energy: -50.390
bonds (distance) P-C4' energy: -40.183
flat angles C4'-P-C4' energy: -54.916
flat angles P-C4'-P energy: -34.352
tors. eta vs tors. theta energy: -64.286
Dist. restrs. and SS energy: 2.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 411
Temperature: 1.028571
Total energy: -774.570593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.570593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.256650 (E_RNA)
where:
Base-Base interactions energy: -560.270
where: short stacking energy: -241.365
Base-Backbone interact. energy: -3.096
local terms energy: -216.890512
where:
bonds (distance) C4'-P energy: -30.096
bonds (distance) P-C4' energy: -45.738
flat angles C4'-P-C4' energy: -43.749
flat angles P-C4'-P energy: -35.812
tors. eta vs tors. theta energy: -61.497
Dist. restrs. and SS energy: 5.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 411
Temperature: 1.092857
Total energy: -659.613908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.613908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.279563 (E_RNA)
where:
Base-Base interactions energy: -456.901
where: short stacking energy: -209.549
Base-Backbone interact. energy: 0.566
local terms energy: -203.944314
where:
bonds (distance) C4'-P energy: -33.004
bonds (distance) P-C4' energy: -41.721
flat angles C4'-P-C4' energy: -45.025
flat angles P-C4'-P energy: -33.717
tors. eta vs tors. theta energy: -50.477
Dist. restrs. and SS energy: 0.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 411
Temperature: 1.157143
Total energy: -628.631497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.631497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.264389 (E_RNA)
where:
Base-Base interactions energy: -435.224
where: short stacking energy: -201.459
Base-Backbone interact. energy: -0.154
local terms energy: -193.885636
where:
bonds (distance) C4'-P energy: -37.020
bonds (distance) P-C4' energy: -43.179
flat angles C4'-P-C4' energy: -41.681
flat angles P-C4'-P energy: -23.416
tors. eta vs tors. theta energy: -48.589
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: 6, replica: 6
=====================================
Write number: 411
Temperature: 1.221429
Total energy: -581.922667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.922667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.693597 (E_RNA)
where:
Base-Base interactions energy: -394.946
where: short stacking energy: -158.237
Base-Backbone interact. energy: -0.297
local terms energy: -187.450354
where:
bonds (distance) C4'-P energy: -32.639
bonds (distance) P-C4' energy: -41.582
flat angles C4'-P-C4' energy: -51.075
flat angles P-C4'-P energy: -25.274
tors. eta vs tors. theta energy: -36.879
Dist. restrs. and SS energy: 0.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 411
Temperature: 1.285714
Total energy: -571.690321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.690321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.648731 (E_RNA)
where:
Base-Base interactions energy: -390.916
where: short stacking energy: -169.455
Base-Backbone interact. energy: -0.927
local terms energy: -180.804831
where:
bonds (distance) C4'-P energy: -35.773
bonds (distance) P-C4' energy: -40.484
flat angles C4'-P-C4' energy: -36.600
flat angles P-C4'-P energy: -32.477
tors. eta vs tors. theta energy: -35.472
Dist. restrs. and SS energy: 0.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 411
Temperature: 1.350000
Total energy: -536.870478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.870478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.111120 (E_RNA)
where:
Base-Base interactions energy: -353.336
where: short stacking energy: -161.816
Base-Backbone interact. energy: 0.338
local terms energy: -185.112539
where:
bonds (distance) C4'-P energy: -37.354
bonds (distance) P-C4' energy: -47.080
flat angles C4'-P-C4' energy: -39.832
flat angles P-C4'-P energy: -23.374
tors. eta vs tors. theta energy: -37.473
Dist. restrs. and SS energy: 1.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 412
Temperature: 0.900000
Total energy: -843.833416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.833416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.777208 (E_RNA)
where:
Base-Base interactions energy: -589.077
where: short stacking energy: -262.125
Base-Backbone interact. energy: -1.141
local terms energy: -255.559014
where:
bonds (distance) C4'-P energy: -43.963
bonds (distance) P-C4' energy: -53.670
flat angles C4'-P-C4' energy: -56.439
flat angles P-C4'-P energy: -35.378
tors. eta vs tors. theta energy: -66.109
Dist. restrs. and SS energy: 1.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 412
Temperature: 0.964286
Total energy: -791.024553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.024553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.495776 (E_RNA)
where:
Base-Base interactions energy: -556.139
where: short stacking energy: -230.205
Base-Backbone interact. energy: -1.398
local terms energy: -236.958949
where:
bonds (distance) C4'-P energy: -45.137
bonds (distance) P-C4' energy: -43.178
flat angles C4'-P-C4' energy: -50.620
flat angles P-C4'-P energy: -38.371
tors. eta vs tors. theta energy: -59.653
Dist. restrs. and SS energy: 3.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 412
Temperature: 1.028571
Total energy: -748.302146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.302146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.580509 (E_RNA)
where:
Base-Base interactions energy: -540.679
where: short stacking energy: -231.464
Base-Backbone interact. energy: -1.036
local terms energy: -210.865492
where:
bonds (distance) C4'-P energy: -41.790
bonds (distance) P-C4' energy: -44.017
flat angles C4'-P-C4' energy: -44.033
flat angles P-C4'-P energy: -23.958
tors. eta vs tors. theta energy: -57.067
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: 4, replica: 2
=====================================
Write number: 412
Temperature: 1.092857
Total energy: -680.423776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.423776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.161398 (E_RNA)
where:
Base-Base interactions energy: -448.816
where: short stacking energy: -204.826
Base-Backbone interact. energy: -0.193
local terms energy: -232.152878
where:
bonds (distance) C4'-P energy: -43.730
bonds (distance) P-C4' energy: -38.306
flat angles C4'-P-C4' energy: -52.262
flat angles P-C4'-P energy: -40.018
tors. eta vs tors. theta energy: -57.837
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: 5, replica: 1
=====================================
Write number: 412
Temperature: 1.157143
Total energy: -631.831411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.831411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.887590 (E_RNA)
where:
Base-Base interactions energy: -440.148
where: short stacking energy: -188.690
Base-Backbone interact. energy: 0.130
local terms energy: -192.869103
where:
bonds (distance) C4'-P energy: -30.790
bonds (distance) P-C4' energy: -38.132
flat angles C4'-P-C4' energy: -43.371
flat angles P-C4'-P energy: -30.806
tors. eta vs tors. theta energy: -49.770
Dist. restrs. and SS energy: 1.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 412
Temperature: 1.221429
Total energy: -572.271613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.271613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.519718 (E_RNA)
where:
Base-Base interactions energy: -398.736
where: short stacking energy: -155.485
Base-Backbone interact. energy: -0.198
local terms energy: -174.585930
where:
bonds (distance) C4'-P energy: -30.083
bonds (distance) P-C4' energy: -47.102
flat angles C4'-P-C4' energy: -36.475
flat angles P-C4'-P energy: -25.598
tors. eta vs tors. theta energy: -35.328
Dist. restrs. and SS energy: 1.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 412
Temperature: 1.285714
Total energy: -574.038428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.038428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.118452 (E_RNA)
where:
Base-Base interactions energy: -401.852
where: short stacking energy: -178.505
Base-Backbone interact. energy: 0.415
local terms energy: -174.681506
where:
bonds (distance) C4'-P energy: -26.767
bonds (distance) P-C4' energy: -43.412
flat angles C4'-P-C4' energy: -39.217
flat angles P-C4'-P energy: -28.088
tors. eta vs tors. theta energy: -37.198
Dist. restrs. and SS energy: 2.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 412
Temperature: 1.350000
Total energy: -522.069402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.069402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.865926 (E_RNA)
where:
Base-Base interactions energy: -348.613
where: short stacking energy: -152.004
Base-Backbone interact. energy: -0.086
local terms energy: -175.166483
where:
bonds (distance) C4'-P energy: -30.354
bonds (distance) P-C4' energy: -45.705
flat angles C4'-P-C4' energy: -29.738
flat angles P-C4'-P energy: -34.537
tors. eta vs tors. theta energy: -34.833
Dist. restrs. and SS energy: 1.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 413
Temperature: 0.900000
Total energy: -826.964869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.964869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.520511 (E_RNA)
where:
Base-Base interactions energy: -586.307
where: short stacking energy: -248.007
Base-Backbone interact. energy: -1.122
local terms energy: -242.091337
where:
bonds (distance) C4'-P energy: -49.936
bonds (distance) P-C4' energy: -41.950
flat angles C4'-P-C4' energy: -58.414
flat angles P-C4'-P energy: -23.341
tors. eta vs tors. theta energy: -68.451
Dist. restrs. and SS energy: 2.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 413
Temperature: 0.964286
Total energy: -777.188606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.188606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.777071 (E_RNA)
where:
Base-Base interactions energy: -542.369
where: short stacking energy: -233.335
Base-Backbone interact. energy: -0.186
local terms energy: -240.222004
where:
bonds (distance) C4'-P energy: -43.860
bonds (distance) P-C4' energy: -48.814
flat angles C4'-P-C4' energy: -51.656
flat angles P-C4'-P energy: -37.912
tors. eta vs tors. theta energy: -57.979
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: 3, replica: 5
=====================================
Write number: 413
Temperature: 1.028571
Total energy: -796.562682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.562682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.080462 (E_RNA)
where:
Base-Base interactions energy: -565.750
where: short stacking energy: -235.023
Base-Backbone interact. energy: -3.082
local terms energy: -229.248389
where:
bonds (distance) C4'-P energy: -39.244
bonds (distance) P-C4' energy: -43.118
flat angles C4'-P-C4' energy: -54.009
flat angles P-C4'-P energy: -33.268
tors. eta vs tors. theta energy: -59.608
Dist. restrs. and SS energy: 1.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 413
Temperature: 1.092857
Total energy: -674.375776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.375776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.676398 (E_RNA)
where:
Base-Base interactions energy: -462.710
where: short stacking energy: -214.166
Base-Backbone interact. energy: -0.148
local terms energy: -212.818811
where:
bonds (distance) C4'-P energy: -40.694
bonds (distance) P-C4' energy: -34.884
flat angles C4'-P-C4' energy: -46.809
flat angles P-C4'-P energy: -33.343
tors. eta vs tors. theta energy: -57.089
Dist. restrs. and SS energy: 1.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 413
Temperature: 1.157143
Total energy: -620.733989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.733989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.156966 (E_RNA)
where:
Base-Base interactions energy: -429.685
where: short stacking energy: -194.369
Base-Backbone interact. energy: 0.175
local terms energy: -192.646730
where:
bonds (distance) C4'-P energy: -25.485
bonds (distance) P-C4' energy: -43.070
flat angles C4'-P-C4' energy: -44.933
flat angles P-C4'-P energy: -29.097
tors. eta vs tors. theta energy: -50.061
Dist. restrs. and SS energy: 1.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 413
Temperature: 1.221429
Total energy: -587.678502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.678502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.424174 (E_RNA)
where:
Base-Base interactions energy: -419.682
where: short stacking energy: -182.929
Base-Backbone interact. energy: -1.158
local terms energy: -167.584347
where:
bonds (distance) C4'-P energy: -28.370
bonds (distance) P-C4' energy: -29.585
flat angles C4'-P-C4' energy: -46.211
flat angles P-C4'-P energy: -25.318
tors. eta vs tors. theta energy: -38.100
Dist. restrs. and SS energy: 0.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 413
Temperature: 1.285714
Total energy: -534.563431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.563431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.506199 (E_RNA)
where:
Base-Base interactions energy: -378.782
where: short stacking energy: -161.125
Base-Backbone interact. energy: -0.599
local terms energy: -160.124463
where:
bonds (distance) C4'-P energy: -32.659
bonds (distance) P-C4' energy: -36.128
flat angles C4'-P-C4' energy: -40.072
flat angles P-C4'-P energy: -20.815
tors. eta vs tors. theta energy: -30.451
Dist. restrs. and SS energy: 4.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 413
Temperature: 1.350000
Total energy: -461.284520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.284520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.541110 (E_RNA)
where:
Base-Base interactions energy: -301.784
where: short stacking energy: -138.519
Base-Backbone interact. energy: 0.263
local terms energy: -164.019828
where:
bonds (distance) C4'-P energy: -38.337
bonds (distance) P-C4' energy: -34.010
flat angles C4'-P-C4' energy: -40.882
flat angles P-C4'-P energy: -22.506
tors. eta vs tors. theta energy: -28.286
Dist. restrs. and SS energy: 4.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 414
Temperature: 0.900000
Total energy: -826.916242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.916242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.722398 (E_RNA)
where:
Base-Base interactions energy: -581.840
where: short stacking energy: -249.342
Base-Backbone interact. energy: -0.890
local terms energy: -245.992680
where:
bonds (distance) C4'-P energy: -47.621
bonds (distance) P-C4' energy: -49.806
flat angles C4'-P-C4' energy: -50.151
flat angles P-C4'-P energy: -32.072
tors. eta vs tors. theta energy: -66.344
Dist. restrs. and SS energy: 1.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 414
Temperature: 0.964286
Total energy: -777.594980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.594980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.458050 (E_RNA)
where:
Base-Base interactions energy: -539.453
where: short stacking energy: -232.237
Base-Backbone interact. energy: -0.534
local terms energy: -243.470240
where:
bonds (distance) C4'-P energy: -46.135
bonds (distance) P-C4' energy: -47.944
flat angles C4'-P-C4' energy: -47.695
flat angles P-C4'-P energy: -38.872
tors. eta vs tors. theta energy: -62.824
Dist. restrs. and SS energy: 5.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 414
Temperature: 1.028571
Total energy: -771.239462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.239462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.597787 (E_RNA)
where:
Base-Base interactions energy: -543.701
where: short stacking energy: -215.694
Base-Backbone interact. energy: -3.599
local terms energy: -225.297160
where:
bonds (distance) C4'-P energy: -46.989
bonds (distance) P-C4' energy: -44.436
flat angles C4'-P-C4' energy: -47.085
flat angles P-C4'-P energy: -33.600
tors. eta vs tors. theta energy: -53.187
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: 4, replica: 2
=====================================
Write number: 414
Temperature: 1.092857
Total energy: -668.450760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.450760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.026468 (E_RNA)
where:
Base-Base interactions energy: -451.391
where: short stacking energy: -205.464
Base-Backbone interact. energy: -0.928
local terms energy: -216.707891
where:
bonds (distance) C4'-P energy: -38.595
bonds (distance) P-C4' energy: -46.120
flat angles C4'-P-C4' energy: -42.533
flat angles P-C4'-P energy: -34.007
tors. eta vs tors. theta energy: -55.453
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: 5, replica: 1
=====================================
Write number: 414
Temperature: 1.157143
Total energy: -632.687714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.687714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.899453 (E_RNA)
where:
Base-Base interactions energy: -446.731
where: short stacking energy: -200.724
Base-Backbone interact. energy: -0.420
local terms energy: -186.748451
where:
bonds (distance) C4'-P energy: -34.100
bonds (distance) P-C4' energy: -29.709
flat angles C4'-P-C4' energy: -47.969
flat angles P-C4'-P energy: -25.610
tors. eta vs tors. theta energy: -49.361
Dist. restrs. and SS energy: 1.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 414
Temperature: 1.221429
Total energy: -599.386700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.386700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.973284 (E_RNA)
where:
Base-Base interactions energy: -401.269
where: short stacking energy: -161.753
Base-Backbone interact. energy: -0.338
local terms energy: -198.366028
where:
bonds (distance) C4'-P energy: -33.645
bonds (distance) P-C4' energy: -46.758
flat angles C4'-P-C4' energy: -49.107
flat angles P-C4'-P energy: -28.992
tors. eta vs tors. theta energy: -39.864
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: 7, replica: 8
=====================================
Write number: 414
Temperature: 1.285714
Total energy: -498.706852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.706852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.022087 (E_RNA)
where:
Base-Base interactions energy: -331.872
where: short stacking energy: -136.849
Base-Backbone interact. energy: -0.765
local terms energy: -167.385463
where:
bonds (distance) C4'-P energy: -38.467
bonds (distance) P-C4' energy: -40.462
flat angles C4'-P-C4' energy: -38.397
flat angles P-C4'-P energy: -28.522
tors. eta vs tors. theta energy: -21.538
Dist. restrs. and SS energy: 1.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 414
Temperature: 1.350000
Total energy: -521.269870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.269870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.635640 (E_RNA)
where:
Base-Base interactions energy: -358.973
where: short stacking energy: -148.502
Base-Backbone interact. energy: 0.690
local terms energy: -163.351861
where:
bonds (distance) C4'-P energy: -45.700
bonds (distance) P-C4' energy: -36.277
flat angles C4'-P-C4' energy: -32.380
flat angles P-C4'-P energy: -20.792
tors. eta vs tors. theta energy: -28.203
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: 4
=====================================
Write number: 415
Temperature: 0.900000
Total energy: -814.358745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.358745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.119579 (E_RNA)
where:
Base-Base interactions energy: -569.885
where: short stacking energy: -234.880
Base-Backbone interact. energy: -1.161
local terms energy: -245.073163
where:
bonds (distance) C4'-P energy: -42.714
bonds (distance) P-C4' energy: -47.067
flat angles C4'-P-C4' energy: -50.551
flat angles P-C4'-P energy: -39.053
tors. eta vs tors. theta energy: -65.688
Dist. restrs. and SS energy: 1.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 415
Temperature: 0.964286
Total energy: -788.783003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.783003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.426531 (E_RNA)
where:
Base-Base interactions energy: -563.753
where: short stacking energy: -233.257
Base-Backbone interact. energy: -0.776
local terms energy: -225.897842
where:
bonds (distance) C4'-P energy: -45.788
bonds (distance) P-C4' energy: -42.318
flat angles C4'-P-C4' energy: -46.080
flat angles P-C4'-P energy: -31.068
tors. eta vs tors. theta energy: -60.645
Dist. restrs. and SS energy: 1.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 415
Temperature: 1.028571
Total energy: -775.359072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.359072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.605109 (E_RNA)
where:
Base-Base interactions energy: -546.259
where: short stacking energy: -242.466
Base-Backbone interact. energy: 0.469
local terms energy: -234.814768
where:
bonds (distance) C4'-P energy: -31.717
bonds (distance) P-C4' energy: -53.902
flat angles C4'-P-C4' energy: -51.649
flat angles P-C4'-P energy: -33.365
tors. eta vs tors. theta energy: -64.181
Dist. restrs. and SS energy: 5.246 (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: 2
=====================================
Write number: 415
Temperature: 1.092857
Total energy: -642.992873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.992873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.321388 (E_RNA)
where:
Base-Base interactions energy: -447.229
where: short stacking energy: -197.009
Base-Backbone interact. energy: -0.391
local terms energy: -196.701774
where:
bonds (distance) C4'-P energy: -33.644
bonds (distance) P-C4' energy: -34.955
flat angles C4'-P-C4' energy: -50.358
flat angles P-C4'-P energy: -33.170
tors. eta vs tors. theta energy: -44.574
Dist. restrs. and SS energy: 1.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 415
Temperature: 1.157143
Total energy: -636.400869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.400869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.384578 (E_RNA)
where:
Base-Base interactions energy: -436.859
where: short stacking energy: -180.250
Base-Backbone interact. energy: 2.036
local terms energy: -202.561987
where:
bonds (distance) C4'-P energy: -25.300
bonds (distance) P-C4' energy: -51.399
flat angles C4'-P-C4' energy: -45.503
flat angles P-C4'-P energy: -35.766
tors. eta vs tors. theta energy: -44.594
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: 6, replica: 7
=====================================
Write number: 415
Temperature: 1.221429
Total energy: -614.938780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.938780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.158133 (E_RNA)
where:
Base-Base interactions energy: -441.574
where: short stacking energy: -199.526
Base-Backbone interact. energy: 1.055
local terms energy: -176.639159
where:
bonds (distance) C4'-P energy: -27.385
bonds (distance) P-C4' energy: -36.242
flat angles C4'-P-C4' energy: -48.387
flat angles P-C4'-P energy: -22.109
tors. eta vs tors. theta energy: -42.516
Dist. restrs. and SS energy: 2.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 415
Temperature: 1.285714
Total energy: -478.851749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.851749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.820388 (E_RNA)
where:
Base-Base interactions energy: -334.125
where: short stacking energy: -152.598
Base-Backbone interact. energy: -0.466
local terms energy: -152.228905
where:
bonds (distance) C4'-P energy: -30.440
bonds (distance) P-C4' energy: -40.807
flat angles C4'-P-C4' energy: -39.302
flat angles P-C4'-P energy: -18.623
tors. eta vs tors. theta energy: -23.056
Dist. restrs. and SS energy: 7.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 415
Temperature: 1.350000
Total energy: -498.147288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.147288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.916721 (E_RNA)
where:
Base-Base interactions energy: -353.744
where: short stacking energy: -151.049
Base-Backbone interact. energy: 1.089
local terms energy: -151.261844
where:
bonds (distance) C4'-P energy: -31.764
bonds (distance) P-C4' energy: -43.278
flat angles C4'-P-C4' energy: -27.379
flat angles P-C4'-P energy: -19.241
tors. eta vs tors. theta energy: -29.600
Dist. restrs. and SS energy: 5.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 416
Temperature: 0.900000
Total energy: -830.795361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.795361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.789083 (E_RNA)
where:
Base-Base interactions energy: -583.485
where: short stacking energy: -243.326
Base-Backbone interact. energy: 1.969
local terms energy: -251.272627
where:
bonds (distance) C4'-P energy: -46.820
bonds (distance) P-C4' energy: -48.396
flat angles C4'-P-C4' energy: -52.714
flat angles P-C4'-P energy: -38.475
tors. eta vs tors. theta energy: -64.869
Dist. restrs. and SS energy: 1.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 416
Temperature: 0.964286
Total energy: -788.284548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.284548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.456595 (E_RNA)
where:
Base-Base interactions energy: -555.353
where: short stacking energy: -229.060
Base-Backbone interact. energy: -1.244
local terms energy: -232.859011
where:
bonds (distance) C4'-P energy: -45.215
bonds (distance) P-C4' energy: -46.122
flat angles C4'-P-C4' energy: -49.582
flat angles P-C4'-P energy: -33.692
tors. eta vs tors. theta energy: -58.248
Dist. restrs. and SS energy: 1.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 416
Temperature: 1.028571
Total energy: -792.049682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.049682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.798230 (E_RNA)
where:
Base-Base interactions energy: -559.322
where: short stacking energy: -247.217
Base-Backbone interact. energy: -1.371
local terms energy: -238.105618
where:
bonds (distance) C4'-P energy: -46.091
bonds (distance) P-C4' energy: -40.677
flat angles C4'-P-C4' energy: -50.797
flat angles P-C4'-P energy: -35.251
tors. eta vs tors. theta energy: -65.289
Dist. restrs. and SS energy: 6.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 416
Temperature: 1.092857
Total energy: -636.121999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.121999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.941376 (E_RNA)
where:
Base-Base interactions energy: -436.301
where: short stacking energy: -195.110
Base-Backbone interact. energy: -0.478
local terms energy: -200.162298
where:
bonds (distance) C4'-P energy: -39.705
bonds (distance) P-C4' energy: -39.647
flat angles C4'-P-C4' energy: -46.949
flat angles P-C4'-P energy: -29.786
tors. eta vs tors. theta energy: -44.075
Dist. restrs. and SS energy: 0.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 416
Temperature: 1.157143
Total energy: -632.674524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.674524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.072843 (E_RNA)
where:
Base-Base interactions energy: -431.701
where: short stacking energy: -183.514
Base-Backbone interact. energy: -0.720
local terms energy: -200.651434
where:
bonds (distance) C4'-P energy: -36.538
bonds (distance) P-C4' energy: -45.061
flat angles C4'-P-C4' energy: -43.219
flat angles P-C4'-P energy: -33.827
tors. eta vs tors. theta energy: -42.006
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: 7
=====================================
Write number: 416
Temperature: 1.221429
Total energy: -597.820156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.820156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.821340 (E_RNA)
where:
Base-Base interactions energy: -404.861
where: short stacking energy: -168.844
Base-Backbone interact. energy: 0.441
local terms energy: -194.400867
where:
bonds (distance) C4'-P energy: -40.398
bonds (distance) P-C4' energy: -41.483
flat angles C4'-P-C4' energy: -41.984
flat angles P-C4'-P energy: -30.280
tors. eta vs tors. theta energy: -40.256
Dist. restrs. and SS energy: 1.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 416
Temperature: 1.285714
Total energy: -532.700644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.700644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.850773 (E_RNA)
where:
Base-Base interactions energy: -354.064
where: short stacking energy: -151.338
Base-Backbone interact. energy: -1.804
local terms energy: -178.982496
where:
bonds (distance) C4'-P energy: -41.380
bonds (distance) P-C4' energy: -41.028
flat angles C4'-P-C4' energy: -39.526
flat angles P-C4'-P energy: -18.072
tors. eta vs tors. theta energy: -38.976
Dist. restrs. and SS energy: 2.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 416
Temperature: 1.350000
Total energy: -475.784172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.784172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.048698 (E_RNA)
where:
Base-Base interactions energy: -329.466
where: short stacking energy: -134.637
Base-Backbone interact. energy: -0.379
local terms energy: -149.203821
where:
bonds (distance) C4'-P energy: -33.957
bonds (distance) P-C4' energy: -42.309
flat angles C4'-P-C4' energy: -26.722
flat angles P-C4'-P energy: -21.335
tors. eta vs tors. theta energy: -24.881
Dist. restrs. and SS energy: 3.265 (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: 4
=====================================
Write number: 417
Temperature: 0.900000
Total energy: -808.443334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.443334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.989922 (E_RNA)
where:
Base-Base interactions energy: -577.574
where: short stacking energy: -251.550
Base-Backbone interact. energy: 0.203
local terms energy: -232.618951
where:
bonds (distance) C4'-P energy: -36.600
bonds (distance) P-C4' energy: -45.652
flat angles C4'-P-C4' energy: -53.444
flat angles P-C4'-P energy: -34.569
tors. eta vs tors. theta energy: -62.353
Dist. restrs. and SS energy: 1.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 417
Temperature: 0.964286
Total energy: -805.109400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.109400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.847895 (E_RNA)
where:
Base-Base interactions energy: -571.434
where: short stacking energy: -237.763
Base-Backbone interact. energy: -0.234
local terms energy: -235.179835
where:
bonds (distance) C4'-P energy: -44.301
bonds (distance) P-C4' energy: -49.969
flat angles C4'-P-C4' energy: -46.700
flat angles P-C4'-P energy: -32.981
tors. eta vs tors. theta energy: -61.229
Dist. restrs. and SS energy: 1.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 417
Temperature: 1.028571
Total energy: -745.039331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.039331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.114502 (E_RNA)
where:
Base-Base interactions energy: -521.298
where: short stacking energy: -211.497
Base-Backbone interact. energy: -0.943
local terms energy: -226.873667
where:
bonds (distance) C4'-P energy: -37.403
bonds (distance) P-C4' energy: -49.659
flat angles C4'-P-C4' energy: -48.816
flat angles P-C4'-P energy: -34.939
tors. eta vs tors. theta energy: -56.058
Dist. restrs. and SS energy: 4.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 417
Temperature: 1.092857
Total energy: -647.772251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.772251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.985436 (E_RNA)
where:
Base-Base interactions energy: -439.701
where: short stacking energy: -186.809
Base-Backbone interact. energy: 0.082
local terms energy: -209.366821
where:
bonds (distance) C4'-P energy: -47.654
bonds (distance) P-C4' energy: -48.608
flat angles C4'-P-C4' energy: -47.881
flat angles P-C4'-P energy: -23.764
tors. eta vs tors. theta energy: -41.459
Dist. restrs. and SS energy: 1.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 417
Temperature: 1.157143
Total energy: -637.616981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.616981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.573549 (E_RNA)
where:
Base-Base interactions energy: -433.714
where: short stacking energy: -196.816
Base-Backbone interact. energy: -2.067
local terms energy: -202.792596
where:
bonds (distance) C4'-P energy: -27.428
bonds (distance) P-C4' energy: -48.112
flat angles C4'-P-C4' energy: -50.800
flat angles P-C4'-P energy: -28.196
tors. eta vs tors. theta energy: -48.256
Dist. restrs. and SS energy: 0.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 417
Temperature: 1.221429
Total energy: -613.512689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.512689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.738423 (E_RNA)
where:
Base-Base interactions energy: -414.522
where: short stacking energy: -173.835
Base-Backbone interact. energy: 2.193
local terms energy: -202.408870
where:
bonds (distance) C4'-P energy: -39.443
bonds (distance) P-C4' energy: -42.996
flat angles C4'-P-C4' energy: -47.418
flat angles P-C4'-P energy: -25.571
tors. eta vs tors. theta energy: -46.979
Dist. restrs. and SS energy: 1.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 417
Temperature: 1.285714
Total energy: -534.929447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.929447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.895617 (E_RNA)
where:
Base-Base interactions energy: -361.916
where: short stacking energy: -171.415
Base-Backbone interact. energy: -1.046
local terms energy: -175.933406
where:
bonds (distance) C4'-P energy: -33.665
bonds (distance) P-C4' energy: -47.556
flat angles C4'-P-C4' energy: -47.704
flat angles P-C4'-P energy: -12.830
tors. eta vs tors. theta energy: -34.178
Dist. restrs. and SS energy: 3.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 417
Temperature: 1.350000
Total energy: -486.726690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.726690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.048922 (E_RNA)
where:
Base-Base interactions energy: -339.449
where: short stacking energy: -144.528
Base-Backbone interact. energy: 1.192
local terms energy: -151.792294
where:
bonds (distance) C4'-P energy: -21.146
bonds (distance) P-C4' energy: -44.034
flat angles C4'-P-C4' energy: -37.730
flat angles P-C4'-P energy: -20.386
tors. eta vs tors. theta energy: -28.497
Dist. restrs. and SS energy: 3.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 418
Temperature: 0.900000
Total energy: -819.111828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.111828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.206052 (E_RNA)
where:
Base-Base interactions energy: -580.066
where: short stacking energy: -232.768
Base-Backbone interact. energy: -0.555
local terms energy: -240.585413
where:
bonds (distance) C4'-P energy: -45.213
bonds (distance) P-C4' energy: -45.698
flat angles C4'-P-C4' energy: -49.383
flat angles P-C4'-P energy: -37.980
tors. eta vs tors. theta energy: -62.311
Dist. restrs. and SS energy: 2.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 418
Temperature: 0.964286
Total energy: -801.153593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.153593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.016878 (E_RNA)
where:
Base-Base interactions energy: -558.356
where: short stacking energy: -244.292
Base-Backbone interact. energy: -0.245
local terms energy: -244.415772
where:
bonds (distance) C4'-P energy: -46.603
bonds (distance) P-C4' energy: -48.674
flat angles C4'-P-C4' energy: -48.387
flat angles P-C4'-P energy: -33.615
tors. eta vs tors. theta energy: -67.137
Dist. restrs. and SS energy: 1.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 418
Temperature: 1.028571
Total energy: -734.277557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -734.277557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -737.435510 (E_RNA)
where:
Base-Base interactions energy: -517.230
where: short stacking energy: -220.132
Base-Backbone interact. energy: -1.080
local terms energy: -219.125961
where:
bonds (distance) C4'-P energy: -38.502
bonds (distance) P-C4' energy: -47.491
flat angles C4'-P-C4' energy: -50.556
flat angles P-C4'-P energy: -27.727
tors. eta vs tors. theta energy: -54.849
Dist. restrs. and SS energy: 3.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 418
Temperature: 1.092857
Total energy: -663.530504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.530504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.991611 (E_RNA)
where:
Base-Base interactions energy: -468.810
where: short stacking energy: -209.933
Base-Backbone interact. energy: -0.202
local terms energy: -195.979247
where:
bonds (distance) C4'-P energy: -32.268
bonds (distance) P-C4' energy: -44.672
flat angles C4'-P-C4' energy: -41.740
flat angles P-C4'-P energy: -30.521
tors. eta vs tors. theta energy: -46.779
Dist. restrs. and SS energy: 1.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 418
Temperature: 1.157143
Total energy: -612.046676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.046676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.754590 (E_RNA)
where:
Base-Base interactions energy: -409.354
where: short stacking energy: -182.748
Base-Backbone interact. energy: -0.677
local terms energy: -202.723627
where:
bonds (distance) C4'-P energy: -38.370
bonds (distance) P-C4' energy: -41.375
flat angles C4'-P-C4' energy: -40.519
flat angles P-C4'-P energy: -36.494
tors. eta vs tors. theta energy: -45.965
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: 1
=====================================
Write number: 418
Temperature: 1.221429
Total energy: -597.708293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.708293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.454429 (E_RNA)
where:
Base-Base interactions energy: -404.428
where: short stacking energy: -183.690
Base-Backbone interact. energy: -1.436
local terms energy: -194.590881
where:
bonds (distance) C4'-P energy: -39.804
bonds (distance) P-C4' energy: -35.382
flat angles C4'-P-C4' energy: -49.160
flat angles P-C4'-P energy: -23.836
tors. eta vs tors. theta energy: -46.409
Dist. restrs. and SS energy: 2.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 418
Temperature: 1.285714
Total energy: -540.229996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.229996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.130136 (E_RNA)
where:
Base-Base interactions energy: -373.114
where: short stacking energy: -178.235
Base-Backbone interact. energy: -0.701
local terms energy: -168.314375
where:
bonds (distance) C4'-P energy: -20.482
bonds (distance) P-C4' energy: -37.145
flat angles C4'-P-C4' energy: -38.725
flat angles P-C4'-P energy: -28.363
tors. eta vs tors. theta energy: -43.598
Dist. restrs. and SS energy: 1.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 418
Temperature: 1.350000
Total energy: -503.935351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.935351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.102326 (E_RNA)
where:
Base-Base interactions energy: -351.838
where: short stacking energy: -137.558
Base-Backbone interact. energy: -0.697
local terms energy: -154.567597
where:
bonds (distance) C4'-P energy: -30.925
bonds (distance) P-C4' energy: -36.330
flat angles C4'-P-C4' energy: -40.351
flat angles P-C4'-P energy: -21.214
tors. eta vs tors. theta energy: -25.748
Dist. restrs. and SS energy: 3.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 419
Temperature: 0.900000
Total energy: -809.693943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.693943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.743776 (E_RNA)
where:
Base-Base interactions energy: -573.811
where: short stacking energy: -240.154
Base-Backbone interact. energy: 1.907
local terms energy: -238.839362
where:
bonds (distance) C4'-P energy: -46.859
bonds (distance) P-C4' energy: -45.141
flat angles C4'-P-C4' energy: -47.083
flat angles P-C4'-P energy: -37.609
tors. eta vs tors. theta energy: -62.148
Dist. restrs. and SS energy: 1.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 419
Temperature: 0.964286
Total energy: -800.907024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.907024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.991569 (E_RNA)
where:
Base-Base interactions energy: -562.276
where: short stacking energy: -238.901
Base-Backbone interact. energy: -1.435
local terms energy: -239.280670
where:
bonds (distance) C4'-P energy: -48.034
bonds (distance) P-C4' energy: -39.022
flat angles C4'-P-C4' energy: -49.656
flat angles P-C4'-P energy: -41.094
tors. eta vs tors. theta energy: -61.475
Dist. restrs. and SS energy: 2.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 419
Temperature: 1.028571
Total energy: -745.420623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.420623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -747.774001 (E_RNA)
where:
Base-Base interactions energy: -537.591
where: short stacking energy: -231.770
Base-Backbone interact. energy: 0.363
local terms energy: -210.546337
where:
bonds (distance) C4'-P energy: -45.375
bonds (distance) P-C4' energy: -37.072
flat angles C4'-P-C4' energy: -42.989
flat angles P-C4'-P energy: -28.641
tors. eta vs tors. theta energy: -56.469
Dist. restrs. and SS energy: 2.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 419
Temperature: 1.092857
Total energy: -643.348270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.348270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.801272 (E_RNA)
where:
Base-Base interactions energy: -421.738
where: short stacking energy: -196.126
Base-Backbone interact. energy: -1.080
local terms energy: -220.983924
where:
bonds (distance) C4'-P energy: -46.419
bonds (distance) P-C4' energy: -46.799
flat angles C4'-P-C4' energy: -44.199
flat angles P-C4'-P energy: -30.010
tors. eta vs tors. theta energy: -53.556
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: 7
=====================================
Write number: 419
Temperature: 1.157143
Total energy: -607.287859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.287859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.316126 (E_RNA)
where:
Base-Base interactions energy: -428.202
where: short stacking energy: -189.020
Base-Backbone interact. energy: 1.615
local terms energy: -181.728237
where:
bonds (distance) C4'-P energy: -24.307
bonds (distance) P-C4' energy: -35.202
flat angles C4'-P-C4' energy: -46.662
flat angles P-C4'-P energy: -23.600
tors. eta vs tors. theta energy: -51.956
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: 6, replica: 1
=====================================
Write number: 419
Temperature: 1.221429
Total energy: -575.527242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.527242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.742258 (E_RNA)
where:
Base-Base interactions energy: -400.137
where: short stacking energy: -172.151
Base-Backbone interact. energy: -1.373
local terms energy: -176.232785
where:
bonds (distance) C4'-P energy: -33.411
bonds (distance) P-C4' energy: -39.040
flat angles C4'-P-C4' energy: -34.361
flat angles P-C4'-P energy: -25.889
tors. eta vs tors. theta energy: -43.532
Dist. restrs. and SS energy: 2.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 419
Temperature: 1.285714
Total energy: -564.597939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.597939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.174980 (E_RNA)
where:
Base-Base interactions energy: -388.542
where: short stacking energy: -183.035
Base-Backbone interact. energy: 2.661
local terms energy: -183.294264
where:
bonds (distance) C4'-P energy: -36.298
bonds (distance) P-C4' energy: -35.352
flat angles C4'-P-C4' energy: -40.520
flat angles P-C4'-P energy: -20.215
tors. eta vs tors. theta energy: -50.909
Dist. restrs. and SS energy: 4.577 (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: 6
=====================================
Write number: 419
Temperature: 1.350000
Total energy: -498.293494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.293494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.456931 (E_RNA)
where:
Base-Base interactions energy: -349.082
where: short stacking energy: -156.462
Base-Backbone interact. energy: -2.046
local terms energy: -155.328638
where:
bonds (distance) C4'-P energy: -26.070
bonds (distance) P-C4' energy: -30.174
flat angles C4'-P-C4' energy: -42.439
flat angles P-C4'-P energy: -24.960
tors. eta vs tors. theta energy: -31.686
Dist. restrs. and SS energy: 8.163 (S_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: 420
Temperature: 0.900000
Total energy: -815.731073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.731073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.773277 (E_RNA)
where:
Base-Base interactions energy: -573.083
where: short stacking energy: -243.678
Base-Backbone interact. energy: -0.338
local terms energy: -243.352420
where:
bonds (distance) C4'-P energy: -50.961
bonds (distance) P-C4' energy: -42.281
flat angles C4'-P-C4' energy: -48.938
flat angles P-C4'-P energy: -40.287
tors. eta vs tors. theta energy: -60.886
Dist. restrs. and SS energy: 1.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 420
Temperature: 0.964286
Total energy: -789.087758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.087758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.594392 (E_RNA)
where:
Base-Base interactions energy: -555.760
where: short stacking energy: -239.235
Base-Backbone interact. energy: -1.029
local terms energy: -233.805324
where:
bonds (distance) C4'-P energy: -42.073
bonds (distance) P-C4' energy: -46.161
flat angles C4'-P-C4' energy: -48.469
flat angles P-C4'-P energy: -31.770
tors. eta vs tors. theta energy: -65.332
Dist. restrs. and SS energy: 1.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 420
Temperature: 1.028571
Total energy: -759.192744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.192744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.414348 (E_RNA)
where:
Base-Base interactions energy: -550.119
where: short stacking energy: -232.773
Base-Backbone interact. energy: -0.427
local terms energy: -211.868278
where:
bonds (distance) C4'-P energy: -30.207
bonds (distance) P-C4' energy: -42.967
flat angles C4'-P-C4' energy: -52.918
flat angles P-C4'-P energy: -25.704
tors. eta vs tors. theta energy: -60.073
Dist. restrs. and SS energy: 3.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 420
Temperature: 1.092857
Total energy: -642.046648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.046648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.541648 (E_RNA)
where:
Base-Base interactions energy: -446.136
where: short stacking energy: -189.241
Base-Backbone interact. energy: -0.719
local terms energy: -195.686997
where:
bonds (distance) C4'-P energy: -25.447
bonds (distance) P-C4' energy: -45.976
flat angles C4'-P-C4' energy: -46.968
flat angles P-C4'-P energy: -29.744
tors. eta vs tors. theta energy: -47.552
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: 5, replica: 1
=====================================
Write number: 420
Temperature: 1.157143
Total energy: -627.358777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.358777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.023415 (E_RNA)
where:
Base-Base interactions energy: -439.248
where: short stacking energy: -197.191
Base-Backbone interact. energy: -1.232
local terms energy: -187.543867
where:
bonds (distance) C4'-P energy: -35.254
bonds (distance) P-C4' energy: -37.411
flat angles C4'-P-C4' energy: -48.026
flat angles P-C4'-P energy: -24.570
tors. eta vs tors. theta energy: -42.283
Dist. restrs. and SS energy: 0.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 420
Temperature: 1.221429
Total energy: -603.966346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.966346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.879727 (E_RNA)
where:
Base-Base interactions energy: -409.506
where: short stacking energy: -192.201
Base-Backbone interact. energy: 0.760
local terms energy: -196.134293
where:
bonds (distance) C4'-P energy: -36.965
bonds (distance) P-C4' energy: -39.928
flat angles C4'-P-C4' energy: -40.714
flat angles P-C4'-P energy: -28.357
tors. eta vs tors. theta energy: -50.171
Dist. restrs. and SS energy: 0.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 420
Temperature: 1.285714
Total energy: -548.164130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.164130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.939883 (E_RNA)
where:
Base-Base interactions energy: -365.929
where: short stacking energy: -166.776
Base-Backbone interact. energy: -1.920
local terms energy: -182.090566
where:
bonds (distance) C4'-P energy: -28.261
bonds (distance) P-C4' energy: -40.942
flat angles C4'-P-C4' energy: -44.468
flat angles P-C4'-P energy: -29.748
tors. eta vs tors. theta energy: -38.670
Dist. restrs. and SS energy: 1.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 420
Temperature: 1.350000
Total energy: -509.189497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.189497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.938567 (E_RNA)
where:
Base-Base interactions energy: -359.954
where: short stacking energy: -154.629
Base-Backbone interact. energy: -0.870
local terms energy: -157.114967
where:
bonds (distance) C4'-P energy: -37.734
bonds (distance) P-C4' energy: -32.565
flat angles C4'-P-C4' energy: -33.205
flat angles P-C4'-P energy: -21.357
tors. eta vs tors. theta energy: -32.253
Dist. restrs. and SS energy: 8.749 (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: 421
Temperature: 0.900000
Total energy: -827.105176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.105176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.553534 (E_RNA)
where:
Base-Base interactions energy: -590.705
where: short stacking energy: -251.105
Base-Backbone interact. energy: -0.525
local terms energy: -237.323609
where:
bonds (distance) C4'-P energy: -41.539
bonds (distance) P-C4' energy: -38.548
flat angles C4'-P-C4' energy: -51.670
flat angles P-C4'-P energy: -39.400
tors. eta vs tors. theta energy: -66.167
Dist. restrs. and SS energy: 1.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 421
Temperature: 0.964286
Total energy: -772.967668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.967668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.847886 (E_RNA)
where:
Base-Base interactions energy: -557.825
where: short stacking energy: -239.383
Base-Backbone interact. energy: -0.612
local terms energy: -218.410514
where:
bonds (distance) C4'-P energy: -38.585
bonds (distance) P-C4' energy: -43.505
flat angles C4'-P-C4' energy: -43.785
flat angles P-C4'-P energy: -35.905
tors. eta vs tors. theta energy: -56.632
Dist. restrs. and SS energy: 3.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 421
Temperature: 1.028571
Total energy: -809.980952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.980952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.106630 (E_RNA)
where:
Base-Base interactions energy: -566.063
where: short stacking energy: -235.879
Base-Backbone interact. energy: -3.202
local terms energy: -241.841751
where:
bonds (distance) C4'-P energy: -44.956
bonds (distance) P-C4' energy: -41.511
flat angles C4'-P-C4' energy: -55.640
flat angles P-C4'-P energy: -34.526
tors. eta vs tors. theta energy: -65.208
Dist. restrs. and SS energy: 1.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 421
Temperature: 1.092857
Total energy: -680.883079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.883079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.822505 (E_RNA)
where:
Base-Base interactions energy: -467.614
where: short stacking energy: -205.515
Base-Backbone interact. energy: -0.146
local terms energy: -214.062375
where:
bonds (distance) C4'-P energy: -43.114
bonds (distance) P-C4' energy: -41.517
flat angles C4'-P-C4' energy: -46.483
flat angles P-C4'-P energy: -31.641
tors. eta vs tors. theta energy: -51.307
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: 1
=====================================
Write number: 421
Temperature: 1.157143
Total energy: -647.967146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.967146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.699242 (E_RNA)
where:
Base-Base interactions energy: -438.366
where: short stacking energy: -192.347
Base-Backbone interact. energy: -0.450
local terms energy: -209.883831
where:
bonds (distance) C4'-P energy: -39.122
bonds (distance) P-C4' energy: -38.437
flat angles C4'-P-C4' energy: -49.858
flat angles P-C4'-P energy: -32.143
tors. eta vs tors. theta energy: -50.324
Dist. restrs. and SS energy: 0.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 421
Temperature: 1.221429
Total energy: -589.813448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.813448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.733334 (E_RNA)
where:
Base-Base interactions energy: -400.775
where: short stacking energy: -185.966
Base-Backbone interact. energy: -0.143
local terms energy: -189.815297
where:
bonds (distance) C4'-P energy: -39.865
bonds (distance) P-C4' energy: -44.831
flat angles C4'-P-C4' energy: -34.777
flat angles P-C4'-P energy: -19.402
tors. eta vs tors. theta energy: -50.940
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: 8
=====================================
Write number: 421
Temperature: 1.285714
Total energy: -516.060855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.060855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.635188 (E_RNA)
where:
Base-Base interactions energy: -354.550
where: short stacking energy: -158.054
Base-Backbone interact. energy: 1.843
local terms energy: -166.928093
where:
bonds (distance) C4'-P energy: -20.583
bonds (distance) P-C4' energy: -43.995
flat angles C4'-P-C4' energy: -40.020
flat angles P-C4'-P energy: -27.006
tors. eta vs tors. theta energy: -35.325
Dist. restrs. and SS energy: 3.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 421
Temperature: 1.350000
Total energy: -556.024989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.024989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.519572 (E_RNA)
where:
Base-Base interactions energy: -380.546
where: short stacking energy: -169.771
Base-Backbone interact. energy: 0.360
local terms energy: -179.333861
where:
bonds (distance) C4'-P energy: -40.949
bonds (distance) P-C4' energy: -33.157
flat angles C4'-P-C4' energy: -36.147
flat angles P-C4'-P energy: -33.847
tors. eta vs tors. theta energy: -35.234
Dist. restrs. and SS energy: 3.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 422
Temperature: 0.900000
Total energy: -817.053747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.053747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.779489 (E_RNA)
where:
Base-Base interactions energy: -574.403
where: short stacking energy: -247.685
Base-Backbone interact. energy: 0.861
local terms energy: -244.237019
where:
bonds (distance) C4'-P energy: -41.327
bonds (distance) P-C4' energy: -49.737
flat angles C4'-P-C4' energy: -50.635
flat angles P-C4'-P energy: -37.421
tors. eta vs tors. theta energy: -65.117
Dist. restrs. and SS energy: 0.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 422
Temperature: 0.964286
Total energy: -776.308325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.308325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.459524 (E_RNA)
where:
Base-Base interactions energy: -550.021
where: short stacking energy: -225.758
Base-Backbone interact. energy: -1.796
local terms energy: -228.642320
where:
bonds (distance) C4'-P energy: -45.192
bonds (distance) P-C4' energy: -42.735
flat angles C4'-P-C4' energy: -50.238
flat angles P-C4'-P energy: -34.075
tors. eta vs tors. theta energy: -56.402
Dist. restrs. and SS energy: 4.151 (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: 4
=====================================
Write number: 422
Temperature: 1.028571
Total energy: -777.854473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.854473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.847245 (E_RNA)
where:
Base-Base interactions energy: -555.920
where: short stacking energy: -231.435
Base-Backbone interact. energy: -1.449
local terms energy: -221.478550
where:
bonds (distance) C4'-P energy: -30.806
bonds (distance) P-C4' energy: -44.958
flat angles C4'-P-C4' energy: -52.131
flat angles P-C4'-P energy: -31.369
tors. eta vs tors. theta energy: -62.215
Dist. restrs. and SS energy: 0.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 422
Temperature: 1.092857
Total energy: -677.588484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.588484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.869104 (E_RNA)
where:
Base-Base interactions energy: -464.310
where: short stacking energy: -209.433
Base-Backbone interact. energy: -0.198
local terms energy: -214.360989
where:
bonds (distance) C4'-P energy: -40.331
bonds (distance) P-C4' energy: -41.284
flat angles C4'-P-C4' energy: -46.696
flat angles P-C4'-P energy: -28.524
tors. eta vs tors. theta energy: -57.525
Dist. restrs. and SS energy: 1.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 422
Temperature: 1.157143
Total energy: -667.996028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.996028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.946904 (E_RNA)
where:
Base-Base interactions energy: -454.277
where: short stacking energy: -206.743
Base-Backbone interact. energy: -0.647
local terms energy: -214.022838
where:
bonds (distance) C4'-P energy: -43.080
bonds (distance) P-C4' energy: -40.416
flat angles C4'-P-C4' energy: -46.343
flat angles P-C4'-P energy: -37.441
tors. eta vs tors. theta energy: -46.743
Dist. restrs. and SS energy: 0.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 422
Temperature: 1.221429
Total energy: -628.682812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.682812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.360712 (E_RNA)
where:
Base-Base interactions energy: -424.361
where: short stacking energy: -194.156
Base-Backbone interact. energy: 0.304
local terms energy: -205.304095
where:
bonds (distance) C4'-P energy: -29.476
bonds (distance) P-C4' energy: -49.835
flat angles C4'-P-C4' energy: -45.884
flat angles P-C4'-P energy: -30.340
tors. eta vs tors. theta energy: -49.769
Dist. restrs. and SS energy: 0.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 422
Temperature: 1.285714
Total energy: -570.227549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.227549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.000864 (E_RNA)
where:
Base-Base interactions energy: -381.065
where: short stacking energy: -164.977
Base-Backbone interact. energy: -1.661
local terms energy: -188.275011
where:
bonds (distance) C4'-P energy: -39.960
bonds (distance) P-C4' energy: -44.575
flat angles C4'-P-C4' energy: -38.640
flat angles P-C4'-P energy: -27.906
tors. eta vs tors. theta energy: -37.194
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: 8, replica: 8
=====================================
Write number: 422
Temperature: 1.350000
Total energy: -477.257674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.257674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.078115 (E_RNA)
where:
Base-Base interactions energy: -318.337
where: short stacking energy: -141.570
Base-Backbone interact. energy: 1.185
local terms energy: -166.926595
where:
bonds (distance) C4'-P energy: -42.713
bonds (distance) P-C4' energy: -41.241
flat angles C4'-P-C4' energy: -38.244
flat angles P-C4'-P energy: -23.987
tors. eta vs tors. theta energy: -20.743
Dist. restrs. and SS energy: 6.820 (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: 5
=====================================
Write number: 423
Temperature: 0.900000
Total energy: -812.897192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.897192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.704654 (E_RNA)
where:
Base-Base interactions energy: -573.102
where: short stacking energy: -242.786
Base-Backbone interact. energy: -0.850
local terms energy: -240.752975
where:
bonds (distance) C4'-P energy: -39.672
bonds (distance) P-C4' energy: -45.932
flat angles C4'-P-C4' energy: -52.157
flat angles P-C4'-P energy: -39.998
tors. eta vs tors. theta energy: -62.994
Dist. restrs. and SS energy: 1.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 423
Temperature: 0.964286
Total energy: -808.672035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.672035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.901583 (E_RNA)
where:
Base-Base interactions energy: -566.587
where: short stacking energy: -238.896
Base-Backbone interact. energy: -1.406
local terms energy: -242.907918
where:
bonds (distance) C4'-P energy: -46.025
bonds (distance) P-C4' energy: -43.624
flat angles C4'-P-C4' energy: -52.650
flat angles P-C4'-P energy: -39.734
tors. eta vs tors. theta energy: -60.875
Dist. restrs. and SS energy: 2.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 423
Temperature: 1.028571
Total energy: -769.143490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.143490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.700045 (E_RNA)
where:
Base-Base interactions energy: -548.222
where: short stacking energy: -235.487
Base-Backbone interact. energy: -0.222
local terms energy: -226.256253
where:
bonds (distance) C4'-P energy: -42.966
bonds (distance) P-C4' energy: -43.507
flat angles C4'-P-C4' energy: -44.574
flat angles P-C4'-P energy: -35.349
tors. eta vs tors. theta energy: -59.860
Dist. restrs. and SS energy: 5.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 423
Temperature: 1.092857
Total energy: -683.887368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.887368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.678566 (E_RNA)
where:
Base-Base interactions energy: -466.170
where: short stacking energy: -196.986
Base-Backbone interact. energy: -0.717
local terms energy: -217.792268
where:
bonds (distance) C4'-P energy: -39.726
bonds (distance) P-C4' energy: -39.127
flat angles C4'-P-C4' energy: -54.083
flat angles P-C4'-P energy: -32.737
tors. eta vs tors. theta energy: -52.120
Dist. restrs. and SS energy: 0.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 423
Temperature: 1.157143
Total energy: -638.830388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.830388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.039190 (E_RNA)
where:
Base-Base interactions energy: -452.515
where: short stacking energy: -193.108
Base-Backbone interact. energy: -0.407
local terms energy: -187.117050
where:
bonds (distance) C4'-P energy: -36.853
bonds (distance) P-C4' energy: -37.478
flat angles C4'-P-C4' energy: -40.445
flat angles P-C4'-P energy: -23.386
tors. eta vs tors. theta energy: -48.956
Dist. restrs. and SS energy: 1.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 423
Temperature: 1.221429
Total energy: -631.287642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.287642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.762670 (E_RNA)
where:
Base-Base interactions energy: -424.352
where: short stacking energy: -200.657
Base-Backbone interact. energy: -0.297
local terms energy: -207.113237
where:
bonds (distance) C4'-P energy: -39.968
bonds (distance) P-C4' energy: -38.300
flat angles C4'-P-C4' energy: -50.247
flat angles P-C4'-P energy: -23.089
tors. eta vs tors. theta energy: -55.509
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 423
Temperature: 1.285714
Total energy: -606.399967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.399967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.064907 (E_RNA)
where:
Base-Base interactions energy: -426.551
where: short stacking energy: -198.232
Base-Backbone interact. energy: 0.064
local terms energy: -181.578346
where:
bonds (distance) C4'-P energy: -34.493
bonds (distance) P-C4' energy: -38.286
flat angles C4'-P-C4' energy: -39.131
flat angles P-C4'-P energy: -26.306
tors. eta vs tors. theta energy: -43.362
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: 8, replica: 8
=====================================
Write number: 423
Temperature: 1.350000
Total energy: -455.890641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.890641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.966300 (E_RNA)
where:
Base-Base interactions energy: -311.985
where: short stacking energy: -117.504
Base-Backbone interact. energy: -0.626
local terms energy: -147.355066
where:
bonds (distance) C4'-P energy: -30.317
bonds (distance) P-C4' energy: -29.376
flat angles C4'-P-C4' energy: -38.605
flat angles P-C4'-P energy: -20.331
tors. eta vs tors. theta energy: -28.726
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: 1, replica: 5
=====================================
Write number: 424
Temperature: 0.900000
Total energy: -807.926759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.926759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.538608 (E_RNA)
where:
Base-Base interactions energy: -568.153
where: short stacking energy: -257.628
Base-Backbone interact. energy: 0.322
local terms energy: -241.707673
where:
bonds (distance) C4'-P energy: -44.922
bonds (distance) P-C4' energy: -45.680
flat angles C4'-P-C4' energy: -50.023
flat angles P-C4'-P energy: -33.023
tors. eta vs tors. theta energy: -68.060
Dist. restrs. and SS energy: 1.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 424
Temperature: 0.964286
Total energy: -793.559514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.559514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.114629 (E_RNA)
where:
Base-Base interactions energy: -550.989
where: short stacking energy: -231.948
Base-Backbone interact. energy: -1.185
local terms energy: -242.940123
where:
bonds (distance) C4'-P energy: -41.522
bonds (distance) P-C4' energy: -46.213
flat angles C4'-P-C4' energy: -52.200
flat angles P-C4'-P energy: -35.629
tors. eta vs tors. theta energy: -67.376
Dist. restrs. and SS energy: 1.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 424
Temperature: 1.028571
Total energy: -792.787160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.787160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.200956 (E_RNA)
where:
Base-Base interactions energy: -571.503
where: short stacking energy: -251.666
Base-Backbone interact. energy: -2.404
local terms energy: -223.293623
where:
bonds (distance) C4'-P energy: -45.455
bonds (distance) P-C4' energy: -38.417
flat angles C4'-P-C4' energy: -45.846
flat angles P-C4'-P energy: -36.381
tors. eta vs tors. theta energy: -57.194
Dist. restrs. and SS energy: 4.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 424
Temperature: 1.092857
Total energy: -657.138128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.138128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.237484 (E_RNA)
where:
Base-Base interactions energy: -463.590
where: short stacking energy: -214.150
Base-Backbone interact. energy: 0.121
local terms energy: -194.768121
where:
bonds (distance) C4'-P energy: -40.359
bonds (distance) P-C4' energy: -38.274
flat angles C4'-P-C4' energy: -37.567
flat angles P-C4'-P energy: -24.383
tors. eta vs tors. theta energy: -54.184
Dist. restrs. and SS energy: 1.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 424
Temperature: 1.157143
Total energy: -643.857626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.857626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.579159 (E_RNA)
where:
Base-Base interactions energy: -461.234
where: short stacking energy: -179.903
Base-Backbone interact. energy: 2.057
local terms energy: -185.402042
where:
bonds (distance) C4'-P energy: -37.910
bonds (distance) P-C4' energy: -45.244
flat angles C4'-P-C4' energy: -34.842
flat angles P-C4'-P energy: -20.786
tors. eta vs tors. theta energy: -46.620
Dist. restrs. and SS energy: 0.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 424
Temperature: 1.221429
Total energy: -600.589560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.589560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.632923 (E_RNA)
where:
Base-Base interactions energy: -414.180
where: short stacking energy: -186.976
Base-Backbone interact. energy: -0.348
local terms energy: -187.104848
where:
bonds (distance) C4'-P energy: -36.350
bonds (distance) P-C4' energy: -33.079
flat angles C4'-P-C4' energy: -44.885
flat angles P-C4'-P energy: -25.972
tors. eta vs tors. theta energy: -46.819
Dist. restrs. and SS energy: 1.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 424
Temperature: 1.285714
Total energy: -583.905655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.905655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.509736 (E_RNA)
where:
Base-Base interactions energy: -402.940
where: short stacking energy: -166.444
Base-Backbone interact. energy: -0.780
local terms energy: -180.789544
where:
bonds (distance) C4'-P energy: -31.643
bonds (distance) P-C4' energy: -34.739
flat angles C4'-P-C4' energy: -51.468
flat angles P-C4'-P energy: -16.779
tors. eta vs tors. theta energy: -46.161
Dist. restrs. and SS energy: 0.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 424
Temperature: 1.350000
Total energy: -442.971871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.971871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.658825 (E_RNA)
where:
Base-Base interactions energy: -294.426
where: short stacking energy: -114.914
Base-Backbone interact. energy: -0.086
local terms energy: -153.147245
where:
bonds (distance) C4'-P energy: -39.262
bonds (distance) P-C4' energy: -30.554
flat angles C4'-P-C4' energy: -44.210
flat angles P-C4'-P energy: -19.754
tors. eta vs tors. theta energy: -19.368
Dist. restrs. and SS energy: 4.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 425
Temperature: 0.900000
Total energy: -815.072673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.072673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.573013 (E_RNA)
where:
Base-Base interactions energy: -567.063
where: short stacking energy: -249.069
Base-Backbone interact. energy: -1.239
local terms energy: -249.270840
where:
bonds (distance) C4'-P energy: -43.841
bonds (distance) P-C4' energy: -45.799
flat angles C4'-P-C4' energy: -58.071
flat angles P-C4'-P energy: -37.272
tors. eta vs tors. theta energy: -64.287
Dist. restrs. and SS energy: 2.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 425
Temperature: 0.964286
Total energy: -813.528127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.528127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.241007 (E_RNA)
where:
Base-Base interactions energy: -578.016
where: short stacking energy: -243.296
Base-Backbone interact. energy: -0.422
local terms energy: -235.803379
where:
bonds (distance) C4'-P energy: -48.544
bonds (distance) P-C4' energy: -35.079
flat angles C4'-P-C4' energy: -47.091
flat angles P-C4'-P energy: -37.246
tors. eta vs tors. theta energy: -67.843
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: 3, replica: 3
=====================================
Write number: 425
Temperature: 1.028571
Total energy: -763.725749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.725749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.032075 (E_RNA)
where:
Base-Base interactions energy: -539.569
where: short stacking energy: -220.471
Base-Backbone interact. energy: -0.448
local terms energy: -228.015649
where:
bonds (distance) C4'-P energy: -53.301
bonds (distance) P-C4' energy: -44.605
flat angles C4'-P-C4' energy: -46.824
flat angles P-C4'-P energy: -26.288
tors. eta vs tors. theta energy: -56.998
Dist. restrs. and SS energy: 4.306 (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: 1
=====================================
Write number: 425
Temperature: 1.092857
Total energy: -657.995096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.995096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.566802 (E_RNA)
where:
Base-Base interactions energy: -471.209
where: short stacking energy: -185.852
Base-Backbone interact. energy: 1.540
local terms energy: -189.897422
where:
bonds (distance) C4'-P energy: -39.598
bonds (distance) P-C4' energy: -40.492
flat angles C4'-P-C4' energy: -40.485
flat angles P-C4'-P energy: -27.830
tors. eta vs tors. theta energy: -41.492
Dist. restrs. and SS energy: 1.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 425
Temperature: 1.157143
Total energy: -638.537302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.537302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.037717 (E_RNA)
where:
Base-Base interactions energy: -420.995
where: short stacking energy: -190.752
Base-Backbone interact. energy: -0.608
local terms energy: -218.434440
where:
bonds (distance) C4'-P energy: -43.738
bonds (distance) P-C4' energy: -47.626
flat angles C4'-P-C4' energy: -42.762
flat angles P-C4'-P energy: -31.377
tors. eta vs tors. theta energy: -52.932
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: 6, replica: 6
=====================================
Write number: 425
Temperature: 1.221429
Total energy: -607.857952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.857952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.094557 (E_RNA)
where:
Base-Base interactions energy: -407.883
where: short stacking energy: -192.914
Base-Backbone interact. energy: -0.511
local terms energy: -200.699847
where:
bonds (distance) C4'-P energy: -42.219
bonds (distance) P-C4' energy: -43.246
flat angles C4'-P-C4' energy: -47.660
flat angles P-C4'-P energy: -26.605
tors. eta vs tors. theta energy: -40.970
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: 7
=====================================
Write number: 425
Temperature: 1.285714
Total energy: -573.055500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.055500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.218699 (E_RNA)
where:
Base-Base interactions energy: -389.857
where: short stacking energy: -169.248
Base-Backbone interact. energy: -0.764
local terms energy: -183.597571
where:
bonds (distance) C4'-P energy: -37.151
bonds (distance) P-C4' energy: -39.558
flat angles C4'-P-C4' energy: -44.876
flat angles P-C4'-P energy: -23.800
tors. eta vs tors. theta energy: -38.213
Dist. restrs. and SS energy: 1.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 425
Temperature: 1.350000
Total energy: -490.214054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.214054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.205713 (E_RNA)
where:
Base-Base interactions energy: -319.084
where: short stacking energy: -141.931
Base-Backbone interact. energy: -0.875
local terms energy: -172.246443
where:
bonds (distance) C4'-P energy: -39.895
bonds (distance) P-C4' energy: -45.900
flat angles C4'-P-C4' energy: -43.372
flat angles P-C4'-P energy: -22.752
tors. eta vs tors. theta energy: -20.327
Dist. restrs. and SS energy: 1.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 426
Temperature: 0.900000
Total energy: -817.599030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.599030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.751970 (E_RNA)
where:
Base-Base interactions energy: -565.113
where: short stacking energy: -235.548
Base-Backbone interact. energy: -3.394
local terms energy: -252.244677
where:
bonds (distance) C4'-P energy: -40.112
bonds (distance) P-C4' energy: -51.090
flat angles C4'-P-C4' energy: -58.664
flat angles P-C4'-P energy: -39.456
tors. eta vs tors. theta energy: -62.923
Dist. restrs. and SS energy: 3.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 426
Temperature: 0.964286
Total energy: -804.386956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.386956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.649634 (E_RNA)
where:
Base-Base interactions energy: -574.223
where: short stacking energy: -237.696
Base-Backbone interact. energy: -0.195
local terms energy: -231.232427
where:
bonds (distance) C4'-P energy: -40.595
bonds (distance) P-C4' energy: -45.588
flat angles C4'-P-C4' energy: -52.538
flat angles P-C4'-P energy: -28.666
tors. eta vs tors. theta energy: -63.847
Dist. restrs. and SS energy: 1.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 426
Temperature: 1.028571
Total energy: -760.635154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -760.635154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.018390 (E_RNA)
where:
Base-Base interactions energy: -518.743
where: short stacking energy: -229.601
Base-Backbone interact. energy: -0.924
local terms energy: -245.351990
where:
bonds (distance) C4'-P energy: -45.330
bonds (distance) P-C4' energy: -50.203
flat angles C4'-P-C4' energy: -56.437
flat angles P-C4'-P energy: -35.424
tors. eta vs tors. theta energy: -57.958
Dist. restrs. and SS energy: 4.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 426
Temperature: 1.092857
Total energy: -647.209297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.209297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.186847 (E_RNA)
where:
Base-Base interactions energy: -445.232
where: short stacking energy: -189.045
Base-Backbone interact. energy: -0.489
local terms energy: -202.465444
where:
bonds (distance) C4'-P energy: -42.775
bonds (distance) P-C4' energy: -48.096
flat angles C4'-P-C4' energy: -38.723
flat angles P-C4'-P energy: -24.239
tors. eta vs tors. theta energy: -48.633
Dist. restrs. and SS energy: 0.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 426
Temperature: 1.157143
Total energy: -643.340878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.340878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.117593 (E_RNA)
where:
Base-Base interactions energy: -442.518
where: short stacking energy: -204.955
Base-Backbone interact. energy: -0.849
local terms energy: -200.750648
where:
bonds (distance) C4'-P energy: -34.474
bonds (distance) P-C4' energy: -43.298
flat angles C4'-P-C4' energy: -46.716
flat angles P-C4'-P energy: -29.104
tors. eta vs tors. theta energy: -47.158
Dist. restrs. and SS energy: 0.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 426
Temperature: 1.221429
Total energy: -618.405763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.405763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.300832 (E_RNA)
where:
Base-Base interactions energy: -437.131
where: short stacking energy: -190.890
Base-Backbone interact. energy: 0.197
local terms energy: -182.366454
where:
bonds (distance) C4'-P energy: -30.841
bonds (distance) P-C4' energy: -29.401
flat angles C4'-P-C4' energy: -45.659
flat angles P-C4'-P energy: -25.646
tors. eta vs tors. theta energy: -50.820
Dist. restrs. and SS energy: 0.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 426
Temperature: 1.285714
Total energy: -564.579863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.579863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.808549 (E_RNA)
where:
Base-Base interactions energy: -376.330
where: short stacking energy: -163.095
Base-Backbone interact. energy: -2.257
local terms energy: -189.221710
where:
bonds (distance) C4'-P energy: -43.146
bonds (distance) P-C4' energy: -36.729
flat angles C4'-P-C4' energy: -41.548
flat angles P-C4'-P energy: -29.918
tors. eta vs tors. theta energy: -37.880
Dist. restrs. and SS energy: 3.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 426
Temperature: 1.350000
Total energy: -483.343520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.343520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.883558 (E_RNA)
where:
Base-Base interactions energy: -310.917
where: short stacking energy: -131.047
Base-Backbone interact. energy: -0.280
local terms energy: -173.685700
where:
bonds (distance) C4'-P energy: -38.741
bonds (distance) P-C4' energy: -38.661
flat angles C4'-P-C4' energy: -43.935
flat angles P-C4'-P energy: -29.976
tors. eta vs tors. theta energy: -22.373
Dist. restrs. and SS energy: 1.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 427
Temperature: 0.900000
Total energy: -825.822009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.822009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.957441 (E_RNA)
where:
Base-Base interactions energy: -576.085
where: short stacking energy: -239.604
Base-Backbone interact. energy: -0.680
local terms energy: -252.192964
where:
bonds (distance) C4'-P energy: -44.534
bonds (distance) P-C4' energy: -50.341
flat angles C4'-P-C4' energy: -57.256
flat angles P-C4'-P energy: -37.672
tors. eta vs tors. theta energy: -62.390
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: 2, replica: 4
=====================================
Write number: 427
Temperature: 0.964286
Total energy: -812.305298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.305298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.078137 (E_RNA)
where:
Base-Base interactions energy: -573.414
where: short stacking energy: -230.838
Base-Backbone interact. energy: -1.024
local terms energy: -238.640432
where:
bonds (distance) C4'-P energy: -42.539
bonds (distance) P-C4' energy: -50.091
flat angles C4'-P-C4' energy: -50.620
flat angles P-C4'-P energy: -35.640
tors. eta vs tors. theta energy: -59.750
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: 3, replica: 3
=====================================
Write number: 427
Temperature: 1.028571
Total energy: -765.127821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.127821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.441154 (E_RNA)
where:
Base-Base interactions energy: -533.902
where: short stacking energy: -235.411
Base-Backbone interact. energy: -1.657
local terms energy: -239.882266
where:
bonds (distance) C4'-P energy: -47.476
bonds (distance) P-C4' energy: -42.696
flat angles C4'-P-C4' energy: -55.969
flat angles P-C4'-P energy: -36.596
tors. eta vs tors. theta energy: -57.147
Dist. restrs. and SS energy: 10.313 (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: 6
=====================================
Write number: 427
Temperature: 1.092857
Total energy: -662.866436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.866436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.836570 (E_RNA)
where:
Base-Base interactions energy: -451.044
where: short stacking energy: -202.787
Base-Backbone interact. energy: -0.679
local terms energy: -212.113522
where:
bonds (distance) C4'-P energy: -42.669
bonds (distance) P-C4' energy: -40.667
flat angles C4'-P-C4' energy: -48.825
flat angles P-C4'-P energy: -30.002
tors. eta vs tors. theta energy: -49.950
Dist. restrs. and SS energy: 0.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 427
Temperature: 1.157143
Total energy: -685.004023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.004023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.403285 (E_RNA)
where:
Base-Base interactions energy: -476.441
where: short stacking energy: -201.473
Base-Backbone interact. energy: -0.227
local terms energy: -209.734734
where:
bonds (distance) C4'-P energy: -36.235
bonds (distance) P-C4' energy: -37.085
flat angles C4'-P-C4' energy: -48.941
flat angles P-C4'-P energy: -30.850
tors. eta vs tors. theta energy: -56.623
Dist. restrs. and SS energy: 1.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 427
Temperature: 1.221429
Total energy: -621.679859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.679859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.182493 (E_RNA)
where:
Base-Base interactions energy: -427.424
where: short stacking energy: -189.100
Base-Backbone interact. energy: -0.618
local terms energy: -195.140600
where:
bonds (distance) C4'-P energy: -40.098
bonds (distance) P-C4' energy: -35.841
flat angles C4'-P-C4' energy: -40.164
flat angles P-C4'-P energy: -30.807
tors. eta vs tors. theta energy: -48.231
Dist. restrs. and SS energy: 1.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 427
Temperature: 1.285714
Total energy: -578.636072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.636072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.982955 (E_RNA)
where:
Base-Base interactions energy: -394.534
where: short stacking energy: -158.823
Base-Backbone interact. energy: -0.294
local terms energy: -186.155486
where:
bonds (distance) C4'-P energy: -38.963
bonds (distance) P-C4' energy: -45.993
flat angles C4'-P-C4' energy: -34.249
flat angles P-C4'-P energy: -26.059
tors. eta vs tors. theta energy: -40.891
Dist. restrs. and SS energy: 2.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 427
Temperature: 1.350000
Total energy: -482.559130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.559130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.300863 (E_RNA)
where:
Base-Base interactions energy: -322.519
where: short stacking energy: -136.261
Base-Backbone interact. energy: -0.136
local terms energy: -160.645785
where:
bonds (distance) C4'-P energy: -35.625
bonds (distance) P-C4' energy: -38.268
flat angles C4'-P-C4' energy: -40.318
flat angles P-C4'-P energy: -21.695
tors. eta vs tors. theta energy: -24.740
Dist. restrs. and SS energy: 0.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 428
Temperature: 0.900000
Total energy: -818.082427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.082427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.884259 (E_RNA)
where:
Base-Base interactions energy: -568.745
where: short stacking energy: -237.075
Base-Backbone interact. energy: -0.593
local terms energy: -251.545749
where:
bonds (distance) C4'-P energy: -50.325
bonds (distance) P-C4' energy: -53.514
flat angles C4'-P-C4' energy: -50.204
flat angles P-C4'-P energy: -34.177
tors. eta vs tors. theta energy: -63.326
Dist. restrs. and SS energy: 2.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 428
Temperature: 0.964286
Total energy: -802.296449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.296449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.415128 (E_RNA)
where:
Base-Base interactions energy: -555.723
where: short stacking energy: -236.539
Base-Backbone interact. energy: -1.971
local terms energy: -245.721072
where:
bonds (distance) C4'-P energy: -45.584
bonds (distance) P-C4' energy: -46.585
flat angles C4'-P-C4' energy: -49.512
flat angles P-C4'-P energy: -37.949
tors. eta vs tors. theta energy: -66.091
Dist. restrs. and SS energy: 1.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 428
Temperature: 1.028571
Total energy: -758.158702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.158702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -763.033389 (E_RNA)
where:
Base-Base interactions energy: -542.311
where: short stacking energy: -238.430
Base-Backbone interact. energy: -1.049
local terms energy: -219.672886
where:
bonds (distance) C4'-P energy: -42.167
bonds (distance) P-C4' energy: -43.515
flat angles C4'-P-C4' energy: -46.382
flat angles P-C4'-P energy: -33.485
tors. eta vs tors. theta energy: -54.124
Dist. restrs. and SS energy: 4.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 428
Temperature: 1.092857
Total energy: -628.154608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.154608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.501623 (E_RNA)
where:
Base-Base interactions energy: -419.780
where: short stacking energy: -190.676
Base-Backbone interact. energy: 0.176
local terms energy: -209.897743
where:
bonds (distance) C4'-P energy: -44.634
bonds (distance) P-C4' energy: -40.156
flat angles C4'-P-C4' energy: -46.184
flat angles P-C4'-P energy: -25.984
tors. eta vs tors. theta energy: -52.940
Dist. restrs. and SS energy: 1.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 428
Temperature: 1.157143
Total energy: -607.315437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.315437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.271314 (E_RNA)
where:
Base-Base interactions energy: -415.650
where: short stacking energy: -193.846
Base-Backbone interact. energy: -0.727
local terms energy: -191.895021
where:
bonds (distance) C4'-P energy: -41.176
bonds (distance) P-C4' energy: -36.748
flat angles C4'-P-C4' energy: -44.594
flat angles P-C4'-P energy: -24.312
tors. eta vs tors. theta energy: -45.065
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: 1
=====================================
Write number: 428
Temperature: 1.221429
Total energy: -622.012382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.012382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.085898 (E_RNA)
where:
Base-Base interactions energy: -441.910
where: short stacking energy: -192.911
Base-Backbone interact. energy: 2.421
local terms energy: -183.596541
where:
bonds (distance) C4'-P energy: -32.464
bonds (distance) P-C4' energy: -34.396
flat angles C4'-P-C4' energy: -44.870
flat angles P-C4'-P energy: -25.620
tors. eta vs tors. theta energy: -46.246
Dist. restrs. and SS energy: 1.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 428
Temperature: 1.285714
Total energy: -587.906657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.906657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.563003 (E_RNA)
where:
Base-Base interactions energy: -403.945
where: short stacking energy: -179.711
Base-Backbone interact. energy: -0.380
local terms energy: -185.237681
where:
bonds (distance) C4'-P energy: -27.278
bonds (distance) P-C4' energy: -40.114
flat angles C4'-P-C4' energy: -41.262
flat angles P-C4'-P energy: -22.166
tors. eta vs tors. theta energy: -54.418
Dist. restrs. and SS energy: 1.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 428
Temperature: 1.350000
Total energy: -473.631447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.631447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.226888 (E_RNA)
where:
Base-Base interactions energy: -337.727
where: short stacking energy: -152.435
Base-Backbone interact. energy: 0.700
local terms energy: -142.199445
where:
bonds (distance) C4'-P energy: -25.686
bonds (distance) P-C4' energy: -29.033
flat angles C4'-P-C4' energy: -33.244
flat angles P-C4'-P energy: -34.597
tors. eta vs tors. theta energy: -19.639
Dist. restrs. and SS energy: 5.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 429
Temperature: 0.900000
Total energy: -834.883512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.883512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.025081 (E_RNA)
where:
Base-Base interactions energy: -587.380
where: short stacking energy: -254.037
Base-Backbone interact. energy: -0.640
local terms energy: -249.005493
where:
bonds (distance) C4'-P energy: -48.304
bonds (distance) P-C4' energy: -41.468
flat angles C4'-P-C4' energy: -54.015
flat angles P-C4'-P energy: -35.393
tors. eta vs tors. theta energy: -69.826
Dist. restrs. and SS energy: 2.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 429
Temperature: 0.964286
Total energy: -779.091727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.091727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.603283 (E_RNA)
where:
Base-Base interactions energy: -544.752
where: short stacking energy: -227.491
Base-Backbone interact. energy: -0.621
local terms energy: -238.230394
where:
bonds (distance) C4'-P energy: -42.961
bonds (distance) P-C4' energy: -40.938
flat angles C4'-P-C4' energy: -53.098
flat angles P-C4'-P energy: -39.567
tors. eta vs tors. theta energy: -61.666
Dist. restrs. and SS energy: 4.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 429
Temperature: 1.028571
Total energy: -791.492445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.492445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.742951 (E_RNA)
where:
Base-Base interactions energy: -568.391
where: short stacking energy: -240.871
Base-Backbone interact. energy: -0.288
local terms energy: -224.064152
where:
bonds (distance) C4'-P energy: -38.762
bonds (distance) P-C4' energy: -43.350
flat angles C4'-P-C4' energy: -51.854
flat angles P-C4'-P energy: -27.833
tors. eta vs tors. theta energy: -62.265
Dist. restrs. and SS energy: 1.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 429
Temperature: 1.092857
Total energy: -643.831772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.831772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.479856 (E_RNA)
where:
Base-Base interactions energy: -452.204
where: short stacking energy: -202.975
Base-Backbone interact. energy: -0.367
local terms energy: -192.908904
where:
bonds (distance) C4'-P energy: -40.509
bonds (distance) P-C4' energy: -34.922
flat angles C4'-P-C4' energy: -38.413
flat angles P-C4'-P energy: -34.475
tors. eta vs tors. theta energy: -44.590
Dist. restrs. and SS energy: 1.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 429
Temperature: 1.157143
Total energy: -620.357777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.357777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.230754 (E_RNA)
where:
Base-Base interactions energy: -411.690
where: short stacking energy: -174.369
Base-Backbone interact. energy: -1.088
local terms energy: -208.452983
where:
bonds (distance) C4'-P energy: -37.720
bonds (distance) P-C4' energy: -48.568
flat angles C4'-P-C4' energy: -43.943
flat angles P-C4'-P energy: -33.835
tors. eta vs tors. theta energy: -44.386
Dist. restrs. and SS energy: 0.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 429
Temperature: 1.221429
Total energy: -600.881862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.881862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.103777 (E_RNA)
where:
Base-Base interactions energy: -409.586
where: short stacking energy: -173.725
Base-Backbone interact. energy: -1.221
local terms energy: -191.296744
where:
bonds (distance) C4'-P energy: -36.444
bonds (distance) P-C4' energy: -46.213
flat angles C4'-P-C4' energy: -41.840
flat angles P-C4'-P energy: -22.884
tors. eta vs tors. theta energy: -43.916
Dist. restrs. and SS energy: 1.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 429
Temperature: 1.285714
Total energy: -579.443063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.443063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.936886 (E_RNA)
where:
Base-Base interactions energy: -409.884
where: short stacking energy: -163.361
Base-Backbone interact. energy: 0.250
local terms energy: -171.302923
where:
bonds (distance) C4'-P energy: -29.095
bonds (distance) P-C4' energy: -40.705
flat angles C4'-P-C4' energy: -35.091
flat angles P-C4'-P energy: -29.662
tors. eta vs tors. theta energy: -36.750
Dist. restrs. and SS energy: 1.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 429
Temperature: 1.350000
Total energy: -496.939701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.939701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.528147 (E_RNA)
where:
Base-Base interactions energy: -337.142
where: short stacking energy: -148.245
Base-Backbone interact. energy: -1.029
local terms energy: -166.356803
where:
bonds (distance) C4'-P energy: -36.737
bonds (distance) P-C4' energy: -40.385
flat angles C4'-P-C4' energy: -36.704
flat angles P-C4'-P energy: -20.876
tors. eta vs tors. theta energy: -31.655
Dist. restrs. and SS energy: 7.588 (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: 3
=====================================
Write number: 430
Temperature: 0.900000
Total energy: -783.477909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.477909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.466662 (E_RNA)
where:
Base-Base interactions energy: -555.689
where: short stacking energy: -241.143
Base-Backbone interact. energy: -1.364
local terms energy: -230.413808
where:
bonds (distance) C4'-P energy: -46.068
bonds (distance) P-C4' energy: -39.022
flat angles C4'-P-C4' energy: -48.859
flat angles P-C4'-P energy: -38.790
tors. eta vs tors. theta energy: -57.674
Dist. restrs. and SS energy: 3.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 430
Temperature: 0.964286
Total energy: -779.310682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.310682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.704181 (E_RNA)
where:
Base-Base interactions energy: -559.320
where: short stacking energy: -237.586
Base-Backbone interact. energy: -1.991
local terms energy: -219.393838
where:
bonds (distance) C4'-P energy: -38.553
bonds (distance) P-C4' energy: -33.594
flat angles C4'-P-C4' energy: -48.640
flat angles P-C4'-P energy: -38.315
tors. eta vs tors. theta energy: -60.292
Dist. restrs. and SS energy: 1.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 430
Temperature: 1.028571
Total energy: -811.950678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.950678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.699634 (E_RNA)
where:
Base-Base interactions energy: -585.179
where: short stacking energy: -238.714
Base-Backbone interact. energy: -0.453
local terms energy: -227.067781
where:
bonds (distance) C4'-P energy: -29.415
bonds (distance) P-C4' energy: -47.176
flat angles C4'-P-C4' energy: -52.835
flat angles P-C4'-P energy: -34.562
tors. eta vs tors. theta energy: -63.080
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: 4, replica: 6
=====================================
Write number: 430
Temperature: 1.092857
Total energy: -659.374184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.374184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.955154 (E_RNA)
where:
Base-Base interactions energy: -448.432
where: short stacking energy: -217.326
Base-Backbone interact. energy: 0.489
local terms energy: -212.012949
where:
bonds (distance) C4'-P energy: -39.227
bonds (distance) P-C4' energy: -44.716
flat angles C4'-P-C4' energy: -51.414
flat angles P-C4'-P energy: -15.533
tors. eta vs tors. theta energy: -61.123
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: 5, replica: 1
=====================================
Write number: 430
Temperature: 1.157143
Total energy: -629.841398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.841398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.429442 (E_RNA)
where:
Base-Base interactions energy: -437.366
where: short stacking energy: -189.350
Base-Backbone interact. energy: -0.592
local terms energy: -193.471059
where:
bonds (distance) C4'-P energy: -33.373
bonds (distance) P-C4' energy: -45.242
flat angles C4'-P-C4' energy: -39.434
flat angles P-C4'-P energy: -30.506
tors. eta vs tors. theta energy: -44.916
Dist. restrs. and SS energy: 1.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 430
Temperature: 1.221429
Total energy: -616.657658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.657658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.927497 (E_RNA)
where:
Base-Base interactions energy: -416.604
where: short stacking energy: -192.936
Base-Backbone interact. energy: -1.520
local terms energy: -199.803436
where:
bonds (distance) C4'-P energy: -42.637
bonds (distance) P-C4' energy: -37.834
flat angles C4'-P-C4' energy: -44.194
flat angles P-C4'-P energy: -29.673
tors. eta vs tors. theta energy: -45.465
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: 7, replica: 2
=====================================
Write number: 430
Temperature: 1.285714
Total energy: -572.845596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.845596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.631183 (E_RNA)
where:
Base-Base interactions energy: -412.743
where: short stacking energy: -167.215
Base-Backbone interact. energy: 2.301
local terms energy: -164.189818
where:
bonds (distance) C4'-P energy: -40.764
bonds (distance) P-C4' energy: -23.347
flat angles C4'-P-C4' energy: -35.496
flat angles P-C4'-P energy: -32.699
tors. eta vs tors. theta energy: -31.885
Dist. restrs. and SS energy: 1.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 430
Temperature: 1.350000
Total energy: -491.592702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.592702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.850944 (E_RNA)
where:
Base-Base interactions energy: -312.842
where: short stacking energy: -130.812
Base-Backbone interact. energy: -0.922
local terms energy: -180.087228
where:
bonds (distance) C4'-P energy: -38.466
bonds (distance) P-C4' energy: -45.755
flat angles C4'-P-C4' energy: -40.756
flat angles P-C4'-P energy: -26.779
tors. eta vs tors. theta energy: -28.332
Dist. restrs. and SS energy: 2.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 431
Temperature: 0.900000
Total energy: -793.699529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.699529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.986584 (E_RNA)
where:
Base-Base interactions energy: -559.562
where: short stacking energy: -242.417
Base-Backbone interact. energy: -0.635
local terms energy: -237.789839
where:
bonds (distance) C4'-P energy: -43.115
bonds (distance) P-C4' energy: -46.049
flat angles C4'-P-C4' energy: -51.916
flat angles P-C4'-P energy: -35.660
tors. eta vs tors. theta energy: -61.049
Dist. restrs. and SS energy: 4.287 (S_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: 431
Temperature: 0.964286
Total energy: -783.484363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.484363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.157800 (E_RNA)
where:
Base-Base interactions energy: -549.811
where: short stacking energy: -224.627
Base-Backbone interact. energy: 0.270
local terms energy: -235.617010
where:
bonds (distance) C4'-P energy: -48.532
bonds (distance) P-C4' energy: -42.768
flat angles C4'-P-C4' energy: -51.435
flat angles P-C4'-P energy: -31.208
tors. eta vs tors. theta energy: -61.673
Dist. restrs. and SS energy: 1.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 431
Temperature: 1.028571
Total energy: -807.681034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.681034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.312822 (E_RNA)
where:
Base-Base interactions energy: -557.431
where: short stacking energy: -241.956
Base-Backbone interact. energy: -1.299
local terms energy: -250.582796
where:
bonds (distance) C4'-P energy: -48.105
bonds (distance) P-C4' energy: -51.252
flat angles C4'-P-C4' energy: -56.896
flat angles P-C4'-P energy: -26.410
tors. eta vs tors. theta energy: -67.920
Dist. restrs. and SS energy: 1.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 431
Temperature: 1.092857
Total energy: -637.159009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.159009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.232713 (E_RNA)
where:
Base-Base interactions energy: -412.985
where: short stacking energy: -172.505
Base-Backbone interact. energy: 0.467
local terms energy: -225.714032
where:
bonds (distance) C4'-P energy: -49.267
bonds (distance) P-C4' energy: -46.249
flat angles C4'-P-C4' energy: -47.995
flat angles P-C4'-P energy: -36.258
tors. eta vs tors. theta energy: -45.945
Dist. restrs. and SS energy: 1.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 431
Temperature: 1.157143
Total energy: -629.391512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.391512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.788378 (E_RNA)
where:
Base-Base interactions energy: -426.197
where: short stacking energy: -200.816
Base-Backbone interact. energy: -0.274
local terms energy: -204.317277
where:
bonds (distance) C4'-P energy: -37.690
bonds (distance) P-C4' energy: -40.538
flat angles C4'-P-C4' energy: -40.863
flat angles P-C4'-P energy: -27.981
tors. eta vs tors. theta energy: -57.245
Dist. restrs. and SS energy: 1.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 431
Temperature: 1.221429
Total energy: -605.336776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.336776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.067502 (E_RNA)
where:
Base-Base interactions energy: -411.024
where: short stacking energy: -175.419
Base-Backbone interact. energy: -0.839
local terms energy: -194.204429
where:
bonds (distance) C4'-P energy: -35.174
bonds (distance) P-C4' energy: -41.361
flat angles C4'-P-C4' energy: -33.219
flat angles P-C4'-P energy: -36.223
tors. eta vs tors. theta energy: -48.228
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: 7, replica: 2
=====================================
Write number: 431
Temperature: 1.285714
Total energy: -580.124797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.124797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.207800 (E_RNA)
where:
Base-Base interactions energy: -388.882
where: short stacking energy: -165.609
Base-Backbone interact. energy: -0.986
local terms energy: -192.339499
where:
bonds (distance) C4'-P energy: -44.954
bonds (distance) P-C4' energy: -40.602
flat angles C4'-P-C4' energy: -36.905
flat angles P-C4'-P energy: -27.936
tors. eta vs tors. theta energy: -41.943
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: 8, replica: 8
=====================================
Write number: 431
Temperature: 1.350000
Total energy: -480.892394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.892394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.031713 (E_RNA)
where:
Base-Base interactions energy: -325.071
where: short stacking energy: -155.430
Base-Backbone interact. energy: -0.807
local terms energy: -156.153725
where:
bonds (distance) C4'-P energy: -33.095
bonds (distance) P-C4' energy: -29.468
flat angles C4'-P-C4' energy: -36.000
flat angles P-C4'-P energy: -30.473
tors. eta vs tors. theta energy: -27.118
Dist. restrs. and SS energy: 1.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 432
Temperature: 0.900000
Total energy: -808.439800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.439800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.409829 (E_RNA)
where:
Base-Base interactions energy: -566.473
where: short stacking energy: -237.048
Base-Backbone interact. energy: -1.057
local terms energy: -243.880188
where:
bonds (distance) C4'-P energy: -41.762
bonds (distance) P-C4' energy: -44.667
flat angles C4'-P-C4' energy: -52.641
flat angles P-C4'-P energy: -42.171
tors. eta vs tors. theta energy: -62.639
Dist. restrs. and SS energy: 2.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 432
Temperature: 0.964286
Total energy: -756.549954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.549954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.555073 (E_RNA)
where:
Base-Base interactions energy: -533.005
where: short stacking energy: -229.770
Base-Backbone interact. energy: 0.702
local terms energy: -228.252173
where:
bonds (distance) C4'-P energy: -46.051
bonds (distance) P-C4' energy: -48.313
flat angles C4'-P-C4' energy: -50.131
flat angles P-C4'-P energy: -31.430
tors. eta vs tors. theta energy: -52.327
Dist. restrs. and SS energy: 4.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 432
Temperature: 1.028571
Total energy: -798.756042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.756042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.299465 (E_RNA)
where:
Base-Base interactions energy: -584.523
where: short stacking energy: -245.745
Base-Backbone interact. energy: 0.782
local terms energy: -216.558372
where:
bonds (distance) C4'-P energy: -38.588
bonds (distance) P-C4' energy: -45.204
flat angles C4'-P-C4' energy: -45.948
flat angles P-C4'-P energy: -26.815
tors. eta vs tors. theta energy: -60.004
Dist. restrs. and SS energy: 1.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 432
Temperature: 1.092857
Total energy: -656.854279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.854279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.632528 (E_RNA)
where:
Base-Base interactions energy: -445.115
where: short stacking energy: -207.167
Base-Backbone interact. energy: -0.996
local terms energy: -211.521734
where:
bonds (distance) C4'-P energy: -45.574
bonds (distance) P-C4' energy: -45.753
flat angles C4'-P-C4' energy: -48.412
flat angles P-C4'-P energy: -17.822
tors. eta vs tors. theta energy: -53.961
Dist. restrs. and SS energy: 0.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 432
Temperature: 1.157143
Total energy: -636.014093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.014093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.890790 (E_RNA)
where:
Base-Base interactions energy: -419.928
where: short stacking energy: -195.336
Base-Backbone interact. energy: -0.107
local terms energy: -216.854956
where:
bonds (distance) C4'-P energy: -45.277
bonds (distance) P-C4' energy: -48.547
flat angles C4'-P-C4' energy: -43.493
flat angles P-C4'-P energy: -30.982
tors. eta vs tors. theta energy: -48.556
Dist. restrs. and SS energy: 0.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 432
Temperature: 1.221429
Total energy: -611.628011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.628011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.495952 (E_RNA)
where:
Base-Base interactions energy: -408.428
where: short stacking energy: -180.207
Base-Backbone interact. energy: -0.985
local terms energy: -203.082968
where:
bonds (distance) C4'-P energy: -37.480
bonds (distance) P-C4' energy: -39.582
flat angles C4'-P-C4' energy: -47.498
flat angles P-C4'-P energy: -28.251
tors. eta vs tors. theta energy: -50.271
Dist. restrs. and SS energy: 0.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 432
Temperature: 1.285714
Total energy: -569.843077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.843077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.481973 (E_RNA)
where:
Base-Base interactions energy: -405.917
where: short stacking energy: -174.835
Base-Backbone interact. energy: 2.487
local terms energy: -167.051716
where:
bonds (distance) C4'-P energy: -29.765
bonds (distance) P-C4' energy: -34.644
flat angles C4'-P-C4' energy: -41.407
flat angles P-C4'-P energy: -25.788
tors. eta vs tors. theta energy: -35.448
Dist. restrs. and SS energy: 0.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 432
Temperature: 1.350000
Total energy: -489.635730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.635730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.751261 (E_RNA)
where:
Base-Base interactions energy: -323.898
where: short stacking energy: -134.146
Base-Backbone interact. energy: -0.247
local terms energy: -167.606132
where:
bonds (distance) C4'-P energy: -33.027
bonds (distance) P-C4' energy: -44.956
flat angles C4'-P-C4' energy: -33.113
flat angles P-C4'-P energy: -29.577
tors. eta vs tors. theta energy: -26.932
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: 5
=====================================
Write number: 433
Temperature: 0.900000
Total energy: -810.071031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.071031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.702453 (E_RNA)
where:
Base-Base interactions energy: -581.178
where: short stacking energy: -244.696
Base-Backbone interact. energy: -1.283
local terms energy: -231.241981
where:
bonds (distance) C4'-P energy: -40.267
bonds (distance) P-C4' energy: -48.878
flat angles C4'-P-C4' energy: -45.424
flat angles P-C4'-P energy: -37.096
tors. eta vs tors. theta energy: -59.577
Dist. restrs. and SS energy: 3.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 433
Temperature: 0.964286
Total energy: -813.063692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.063692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.357493 (E_RNA)
where:
Base-Base interactions energy: -570.144
where: short stacking energy: -243.589
Base-Backbone interact. energy: 0.467
local terms energy: -244.679658
where:
bonds (distance) C4'-P energy: -42.639
bonds (distance) P-C4' energy: -48.003
flat angles C4'-P-C4' energy: -53.257
flat angles P-C4'-P energy: -36.259
tors. eta vs tors. theta energy: -64.521
Dist. restrs. and SS energy: 1.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 433
Temperature: 1.028571
Total energy: -755.021227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.021227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.775343 (E_RNA)
where:
Base-Base interactions energy: -529.439
where: short stacking energy: -219.106
Base-Backbone interact. energy: -0.827
local terms energy: -227.509020
where:
bonds (distance) C4'-P energy: -40.114
bonds (distance) P-C4' energy: -47.769
flat angles C4'-P-C4' energy: -51.089
flat angles P-C4'-P energy: -29.345
tors. eta vs tors. theta energy: -59.192
Dist. restrs. and SS energy: 2.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 433
Temperature: 1.092857
Total energy: -688.021582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.021582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.734825 (E_RNA)
where:
Base-Base interactions energy: -471.034
where: short stacking energy: -213.217
Base-Backbone interact. energy: -0.763
local terms energy: -216.937790
where:
bonds (distance) C4'-P energy: -43.654
bonds (distance) P-C4' energy: -40.037
flat angles C4'-P-C4' energy: -46.074
flat angles P-C4'-P energy: -33.237
tors. eta vs tors. theta energy: -53.936
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: 5, replica: 7
=====================================
Write number: 433
Temperature: 1.157143
Total energy: -613.969924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.969924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.461365 (E_RNA)
where:
Base-Base interactions energy: -423.303
where: short stacking energy: -190.437
Base-Backbone interact. energy: -0.739
local terms energy: -190.566535
where:
bonds (distance) C4'-P energy: -38.177
bonds (distance) P-C4' energy: -39.516
flat angles C4'-P-C4' energy: -46.284
flat angles P-C4'-P energy: -23.297
tors. eta vs tors. theta energy: -43.292
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 433
Temperature: 1.221429
Total energy: -608.904539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.904539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.546141 (E_RNA)
where:
Base-Base interactions energy: -415.391
where: short stacking energy: -175.784
Base-Backbone interact. energy: -1.295
local terms energy: -192.860953
where:
bonds (distance) C4'-P energy: -36.091
bonds (distance) P-C4' energy: -36.796
flat angles C4'-P-C4' energy: -41.568
flat angles P-C4'-P energy: -28.672
tors. eta vs tors. theta energy: -49.734
Dist. restrs. and SS energy: 0.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 433
Temperature: 1.285714
Total energy: -555.603967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.603967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.732161 (E_RNA)
where:
Base-Base interactions energy: -392.255
where: short stacking energy: -153.546
Base-Backbone interact. energy: 0.553
local terms energy: -165.030350
where:
bonds (distance) C4'-P energy: -41.599
bonds (distance) P-C4' energy: -36.319
flat angles C4'-P-C4' energy: -31.407
flat angles P-C4'-P energy: -21.090
tors. eta vs tors. theta energy: -34.615
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: 8, replica: 8
=====================================
Write number: 433
Temperature: 1.350000
Total energy: -468.556348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.556348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.617077 (E_RNA)
where:
Base-Base interactions energy: -334.559
where: short stacking energy: -134.090
Base-Backbone interact. energy: -0.613
local terms energy: -136.444454
where:
bonds (distance) C4'-P energy: -30.779
bonds (distance) P-C4' energy: -26.153
flat angles C4'-P-C4' energy: -37.823
flat angles P-C4'-P energy: -17.271
tors. eta vs tors. theta energy: -24.418
Dist. restrs. and SS energy: 3.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 434
Temperature: 0.900000
Total energy: -814.234722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.234722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.681210 (E_RNA)
where:
Base-Base interactions energy: -576.324
where: short stacking energy: -240.652
Base-Backbone interact. energy: -1.234
local terms energy: -238.123735
where:
bonds (distance) C4'-P energy: -44.371
bonds (distance) P-C4' energy: -41.080
flat angles C4'-P-C4' energy: -52.030
flat angles P-C4'-P energy: -37.767
tors. eta vs tors. theta energy: -62.876
Dist. restrs. and SS energy: 1.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 434
Temperature: 0.964286
Total energy: -792.134445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.134445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.924635 (E_RNA)
where:
Base-Base interactions energy: -557.372
where: short stacking energy: -238.778
Base-Backbone interact. energy: -1.361
local terms energy: -236.191134
where:
bonds (distance) C4'-P energy: -39.864
bonds (distance) P-C4' energy: -50.838
flat angles C4'-P-C4' energy: -53.088
flat angles P-C4'-P energy: -32.275
tors. eta vs tors. theta energy: -60.126
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: 3, replica: 3
=====================================
Write number: 434
Temperature: 1.028571
Total energy: -751.969721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.969721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.866999 (E_RNA)
where:
Base-Base interactions energy: -526.250
where: short stacking energy: -228.475
Base-Backbone interact. energy: -0.534
local terms energy: -227.082829
where:
bonds (distance) C4'-P energy: -43.879
bonds (distance) P-C4' energy: -46.807
flat angles C4'-P-C4' energy: -48.409
flat angles P-C4'-P energy: -36.279
tors. eta vs tors. theta energy: -51.708
Dist. restrs. and SS energy: 1.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 434
Temperature: 1.092857
Total energy: -700.015253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.015253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.734399 (E_RNA)
where:
Base-Base interactions energy: -471.616
where: short stacking energy: -200.800
Base-Backbone interact. energy: -1.186
local terms energy: -227.931890
where:
bonds (distance) C4'-P energy: -42.949
bonds (distance) P-C4' energy: -40.056
flat angles C4'-P-C4' energy: -52.893
flat angles P-C4'-P energy: -33.317
tors. eta vs tors. theta energy: -58.717
Dist. restrs. and SS energy: 0.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 434
Temperature: 1.157143
Total energy: -651.442729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.442729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.731062 (E_RNA)
where:
Base-Base interactions energy: -460.899
where: short stacking energy: -206.558
Base-Backbone interact. energy: -0.630
local terms energy: -191.202036
where:
bonds (distance) C4'-P energy: -33.077
bonds (distance) P-C4' energy: -39.231
flat angles C4'-P-C4' energy: -48.016
flat angles P-C4'-P energy: -20.376
tors. eta vs tors. theta energy: -50.503
Dist. restrs. and SS energy: 1.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 434
Temperature: 1.221429
Total energy: -597.222017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.222017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.336587 (E_RNA)
where:
Base-Base interactions energy: -407.061
where: short stacking energy: -191.312
Base-Backbone interact. energy: -1.713
local terms energy: -189.562746
where:
bonds (distance) C4'-P energy: -33.624
bonds (distance) P-C4' energy: -37.530
flat angles C4'-P-C4' energy: -41.029
flat angles P-C4'-P energy: -30.746
tors. eta vs tors. theta energy: -46.633
Dist. restrs. and SS energy: 1.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 434
Temperature: 1.285714
Total energy: -560.025784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.025784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.881772 (E_RNA)
where:
Base-Base interactions energy: -387.937
where: short stacking energy: -168.190
Base-Backbone interact. energy: 0.349
local terms energy: -173.293469
where:
bonds (distance) C4'-P energy: -32.067
bonds (distance) P-C4' energy: -33.892
flat angles C4'-P-C4' energy: -46.587
flat angles P-C4'-P energy: -19.801
tors. eta vs tors. theta energy: -40.947
Dist. restrs. and SS energy: 0.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 434
Temperature: 1.350000
Total energy: -500.732692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.732692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.835055 (E_RNA)
where:
Base-Base interactions energy: -334.451
where: short stacking energy: -145.140
Base-Backbone interact. energy: -0.340
local terms energy: -169.044420
where:
bonds (distance) C4'-P energy: -48.117
bonds (distance) P-C4' energy: -33.966
flat angles C4'-P-C4' energy: -38.460
flat angles P-C4'-P energy: -21.476
tors. eta vs tors. theta energy: -27.026
Dist. restrs. and SS energy: 3.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 435
Temperature: 0.900000
Total energy: -819.155963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.155963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.386958 (E_RNA)
where:
Base-Base interactions energy: -583.855
where: short stacking energy: -242.130
Base-Backbone interact. energy: -1.804
local terms energy: -234.727674
where:
bonds (distance) C4'-P energy: -46.328
bonds (distance) P-C4' energy: -45.170
flat angles C4'-P-C4' energy: -44.181
flat angles P-C4'-P energy: -37.381
tors. eta vs tors. theta energy: -61.668
Dist. restrs. and SS energy: 1.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 435
Temperature: 0.964286
Total energy: -797.930631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.930631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.004576 (E_RNA)
where:
Base-Base interactions energy: -572.785
where: short stacking energy: -244.526
Base-Backbone interact. energy: -0.285
local terms energy: -226.934119
where:
bonds (distance) C4'-P energy: -37.569
bonds (distance) P-C4' energy: -36.639
flat angles C4'-P-C4' energy: -52.672
flat angles P-C4'-P energy: -37.025
tors. eta vs tors. theta energy: -63.029
Dist. restrs. and SS energy: 2.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 435
Temperature: 1.028571
Total energy: -761.225034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.225034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.016804 (E_RNA)
where:
Base-Base interactions energy: -527.653
where: short stacking energy: -228.517
Base-Backbone interact. energy: -1.017
local terms energy: -235.346463
where:
bonds (distance) C4'-P energy: -41.443
bonds (distance) P-C4' energy: -50.069
flat angles C4'-P-C4' energy: -52.053
flat angles P-C4'-P energy: -34.430
tors. eta vs tors. theta energy: -57.351
Dist. restrs. and SS energy: 2.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 435
Temperature: 1.092857
Total energy: -681.319035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.319035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.478414 (E_RNA)
where:
Base-Base interactions energy: -473.693
where: short stacking energy: -210.419
Base-Backbone interact. energy: 0.716
local terms energy: -209.501555
where:
bonds (distance) C4'-P energy: -39.727
bonds (distance) P-C4' energy: -40.582
flat angles C4'-P-C4' energy: -45.380
flat angles P-C4'-P energy: -31.800
tors. eta vs tors. theta energy: -52.012
Dist. restrs. and SS energy: 1.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 435
Temperature: 1.157143
Total energy: -625.334856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.334856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.497793 (E_RNA)
where:
Base-Base interactions energy: -438.745
where: short stacking energy: -200.957
Base-Backbone interact. energy: -0.163
local terms energy: -186.589828
where:
bonds (distance) C4'-P energy: -25.114
bonds (distance) P-C4' energy: -44.748
flat angles C4'-P-C4' energy: -42.602
flat angles P-C4'-P energy: -29.600
tors. eta vs tors. theta energy: -44.525
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: 2
=====================================
Write number: 435
Temperature: 1.221429
Total energy: -603.671292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.671292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.926012 (E_RNA)
where:
Base-Base interactions energy: -417.409
where: short stacking energy: -180.598
Base-Backbone interact. energy: 0.413
local terms energy: -187.929902
where:
bonds (distance) C4'-P energy: -45.482
bonds (distance) P-C4' energy: -38.751
flat angles C4'-P-C4' energy: -41.443
flat angles P-C4'-P energy: -16.496
tors. eta vs tors. theta energy: -45.758
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: 7
=====================================
Write number: 435
Temperature: 1.285714
Total energy: -562.221075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.221075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.874762 (E_RNA)
where:
Base-Base interactions energy: -399.025
where: short stacking energy: -170.307
Base-Backbone interact. energy: -0.190
local terms energy: -163.659352
where:
bonds (distance) C4'-P energy: -33.320
bonds (distance) P-C4' energy: -34.696
flat angles C4'-P-C4' energy: -26.947
flat angles P-C4'-P energy: -23.626
tors. eta vs tors. theta energy: -45.070
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 435
Temperature: 1.350000
Total energy: -476.190827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.190827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.065879 (E_RNA)
where:
Base-Base interactions energy: -316.262
where: short stacking energy: -121.596
Base-Backbone interact. energy: 0.075
local terms energy: -161.878557
where:
bonds (distance) C4'-P energy: -39.920
bonds (distance) P-C4' energy: -35.228
flat angles C4'-P-C4' energy: -43.246
flat angles P-C4'-P energy: -19.609
tors. eta vs tors. theta energy: -23.876
Dist. restrs. and SS energy: 1.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 436
Temperature: 0.900000
Total energy: -828.537779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.537779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.539046 (E_RNA)
where:
Base-Base interactions energy: -577.286
where: short stacking energy: -248.930
Base-Backbone interact. energy: -0.967
local terms energy: -251.286660
where:
bonds (distance) C4'-P energy: -52.673
bonds (distance) P-C4' energy: -42.968
flat angles C4'-P-C4' energy: -49.101
flat angles P-C4'-P energy: -37.446
tors. eta vs tors. theta energy: -69.099
Dist. restrs. and SS energy: 1.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 436
Temperature: 0.964286
Total energy: -787.157732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.157732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.196511 (E_RNA)
where:
Base-Base interactions energy: -558.099
where: short stacking energy: -240.836
Base-Backbone interact. energy: -0.129
local terms energy: -230.968403
where:
bonds (distance) C4'-P energy: -25.426
bonds (distance) P-C4' energy: -44.955
flat angles C4'-P-C4' energy: -51.118
flat angles P-C4'-P energy: -39.047
tors. eta vs tors. theta energy: -70.423
Dist. restrs. and SS energy: 2.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 436
Temperature: 1.028571
Total energy: -771.035377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.035377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.004177 (E_RNA)
where:
Base-Base interactions energy: -540.511
where: short stacking energy: -240.850
Base-Backbone interact. energy: -1.345
local terms energy: -232.147733
where:
bonds (distance) C4'-P energy: -34.620
bonds (distance) P-C4' energy: -47.563
flat angles C4'-P-C4' energy: -52.260
flat angles P-C4'-P energy: -33.920
tors. eta vs tors. theta energy: -63.784
Dist. restrs. and SS energy: 2.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 436
Temperature: 1.092857
Total energy: -685.094508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.094508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.537971 (E_RNA)
where:
Base-Base interactions energy: -476.716
where: short stacking energy: -218.382
Base-Backbone interact. energy: 1.366
local terms energy: -210.187791
where:
bonds (distance) C4'-P energy: -34.644
bonds (distance) P-C4' energy: -39.621
flat angles C4'-P-C4' energy: -46.153
flat angles P-C4'-P energy: -27.363
tors. eta vs tors. theta energy: -62.407
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 436
Temperature: 1.157143
Total energy: -633.626936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.626936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.547764 (E_RNA)
where:
Base-Base interactions energy: -420.882
where: short stacking energy: -192.390
Base-Backbone interact. energy: -0.440
local terms energy: -213.225782
where:
bonds (distance) C4'-P energy: -42.997
bonds (distance) P-C4' energy: -35.275
flat angles C4'-P-C4' energy: -47.889
flat angles P-C4'-P energy: -36.069
tors. eta vs tors. theta energy: -50.995
Dist. restrs. and SS energy: 0.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 436
Temperature: 1.221429
Total energy: -614.386919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.386919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.941379 (E_RNA)
where:
Base-Base interactions energy: -420.090
where: short stacking energy: -173.899
Base-Backbone interact. energy: -0.913
local terms energy: -193.938808
where:
bonds (distance) C4'-P energy: -36.143
bonds (distance) P-C4' energy: -46.355
flat angles C4'-P-C4' energy: -40.775
flat angles P-C4'-P energy: -23.655
tors. eta vs tors. theta energy: -47.011
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: 7
=====================================
Write number: 436
Temperature: 1.285714
Total energy: -563.502261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.502261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.965960 (E_RNA)
where:
Base-Base interactions energy: -362.845
where: short stacking energy: -152.078
Base-Backbone interact. energy: -1.451
local terms energy: -200.669963
where:
bonds (distance) C4'-P energy: -42.136
bonds (distance) P-C4' energy: -49.016
flat angles C4'-P-C4' energy: -44.631
flat angles P-C4'-P energy: -23.487
tors. eta vs tors. theta energy: -41.400
Dist. restrs. and SS energy: 1.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 436
Temperature: 1.350000
Total energy: -469.531848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.531848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.732579 (E_RNA)
where:
Base-Base interactions energy: -332.348
where: short stacking energy: -136.170
Base-Backbone interact. energy: -0.382
local terms energy: -139.003063
where:
bonds (distance) C4'-P energy: -13.126
bonds (distance) P-C4' energy: -35.219
flat angles C4'-P-C4' energy: -39.075
flat angles P-C4'-P energy: -22.082
tors. eta vs tors. theta energy: -29.501
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: 1, replica: 4
=====================================
Write number: 437
Temperature: 0.900000
Total energy: -824.742693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.742693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.777464 (E_RNA)
where:
Base-Base interactions energy: -577.425
where: short stacking energy: -242.410
Base-Backbone interact. energy: -0.629
local terms energy: -247.723555
where:
bonds (distance) C4'-P energy: -47.055
bonds (distance) P-C4' energy: -41.548
flat angles C4'-P-C4' energy: -53.419
flat angles P-C4'-P energy: -37.507
tors. eta vs tors. theta energy: -68.195
Dist. restrs. and SS energy: 1.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 437
Temperature: 0.964286
Total energy: -795.692223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.692223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.889073 (E_RNA)
where:
Base-Base interactions energy: -559.915
where: short stacking energy: -244.597
Base-Backbone interact. energy: -1.586
local terms energy: -237.387936
where:
bonds (distance) C4'-P energy: -44.431
bonds (distance) P-C4' energy: -47.906
flat angles C4'-P-C4' energy: -54.300
flat angles P-C4'-P energy: -31.252
tors. eta vs tors. theta energy: -59.500
Dist. restrs. and SS energy: 3.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 437
Temperature: 1.028571
Total energy: -757.316623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.316623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.235223 (E_RNA)
where:
Base-Base interactions energy: -517.842
where: short stacking energy: -222.826
Base-Backbone interact. energy: -0.522
local terms energy: -241.871226
where:
bonds (distance) C4'-P energy: -52.997
bonds (distance) P-C4' energy: -44.347
flat angles C4'-P-C4' energy: -45.709
flat angles P-C4'-P energy: -36.418
tors. eta vs tors. theta energy: -62.400
Dist. restrs. and SS energy: 2.919 (S_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: 437
Temperature: 1.092857
Total energy: -680.206726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.206726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.070518 (E_RNA)
where:
Base-Base interactions energy: -460.445
where: short stacking energy: -217.867
Base-Backbone interact. energy: -1.069
local terms energy: -219.556857
where:
bonds (distance) C4'-P energy: -45.637
bonds (distance) P-C4' energy: -41.770
flat angles C4'-P-C4' energy: -46.176
flat angles P-C4'-P energy: -34.164
tors. eta vs tors. theta energy: -51.810
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: 5, replica: 6
=====================================
Write number: 437
Temperature: 1.157143
Total energy: -647.335099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.335099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.091707 (E_RNA)
where:
Base-Base interactions energy: -450.750
where: short stacking energy: -199.558
Base-Backbone interact. energy: -0.448
local terms energy: -196.893766
where:
bonds (distance) C4'-P energy: -30.302
bonds (distance) P-C4' energy: -46.703
flat angles C4'-P-C4' energy: -43.734
flat angles P-C4'-P energy: -33.770
tors. eta vs tors. theta energy: -42.384
Dist. restrs. and SS energy: 0.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 437
Temperature: 1.221429
Total energy: -612.520856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.520856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.352795 (E_RNA)
where:
Base-Base interactions energy: -415.279
where: short stacking energy: -189.550
Base-Backbone interact. energy: -0.093
local terms energy: -198.980810
where:
bonds (distance) C4'-P energy: -40.215
bonds (distance) P-C4' energy: -50.498
flat angles C4'-P-C4' energy: -38.936
flat angles P-C4'-P energy: -22.364
tors. eta vs tors. theta energy: -46.968
Dist. restrs. and SS energy: 1.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 437
Temperature: 1.285714
Total energy: -545.027152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.027152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.527343 (E_RNA)
where:
Base-Base interactions energy: -381.306
where: short stacking energy: -163.653
Base-Backbone interact. energy: 0.850
local terms energy: -168.898386
where:
bonds (distance) C4'-P energy: -33.417
bonds (distance) P-C4' energy: -32.898
flat angles C4'-P-C4' energy: -37.566
flat angles P-C4'-P energy: -32.335
tors. eta vs tors. theta energy: -32.682
Dist. restrs. and SS energy: 2.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.827 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 437
Temperature: 1.350000
Total energy: -467.747924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.747924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.032274 (E_RNA)
where:
Base-Base interactions energy: -330.758
where: short stacking energy: -137.296
Base-Backbone interact. energy: -1.354
local terms energy: -136.920530
where:
bonds (distance) C4'-P energy: -36.378
bonds (distance) P-C4' energy: -21.714
flat angles C4'-P-C4' energy: -34.173
flat angles P-C4'-P energy: -30.579
tors. eta vs tors. theta energy: -14.076
Dist. restrs. and SS energy: 1.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 438
Temperature: 0.900000
Total energy: -827.938321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.938321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.934443 (E_RNA)
where:
Base-Base interactions energy: -583.025
where: short stacking energy: -247.288
Base-Backbone interact. energy: -0.780
local terms energy: -245.128930
where:
bonds (distance) C4'-P energy: -47.090
bonds (distance) P-C4' energy: -43.075
flat angles C4'-P-C4' energy: -50.996
flat angles P-C4'-P energy: -38.870
tors. eta vs tors. theta energy: -65.098
Dist. restrs. and SS energy: 0.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 438
Temperature: 0.964286
Total energy: -783.310039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.310039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.878627 (E_RNA)
where:
Base-Base interactions energy: -546.646
where: short stacking energy: -240.430
Base-Backbone interact. energy: -1.277
local terms energy: -238.955457
where:
bonds (distance) C4'-P energy: -46.643
bonds (distance) P-C4' energy: -49.573
flat angles C4'-P-C4' energy: -52.287
flat angles P-C4'-P energy: -29.734
tors. eta vs tors. theta energy: -60.719
Dist. restrs. and SS energy: 3.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 438
Temperature: 1.028571
Total energy: -764.695190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.695190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.522239 (E_RNA)
where:
Base-Base interactions energy: -548.672
where: short stacking energy: -233.778
Base-Backbone interact. energy: -0.085
local terms energy: -217.765130
where:
bonds (distance) C4'-P energy: -31.141
bonds (distance) P-C4' energy: -44.492
flat angles C4'-P-C4' energy: -46.013
flat angles P-C4'-P energy: -29.387
tors. eta vs tors. theta energy: -66.734
Dist. restrs. and SS energy: 1.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 438
Temperature: 1.092857
Total energy: -665.600440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.600440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.101287 (E_RNA)
where:
Base-Base interactions energy: -448.901
where: short stacking energy: -197.700
Base-Backbone interact. energy: -1.471
local terms energy: -216.729532
where:
bonds (distance) C4'-P energy: -38.848
bonds (distance) P-C4' energy: -51.743
flat angles C4'-P-C4' energy: -49.761
flat angles P-C4'-P energy: -26.697
tors. eta vs tors. theta energy: -49.680
Dist. restrs. and SS energy: 1.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 438
Temperature: 1.157143
Total energy: -635.305633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.305633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.605489 (E_RNA)
where:
Base-Base interactions energy: -437.216
where: short stacking energy: -193.271
Base-Backbone interact. energy: -0.450
local terms energy: -198.939136
where:
bonds (distance) C4'-P energy: -34.968
bonds (distance) P-C4' energy: -43.241
flat angles C4'-P-C4' energy: -51.331
flat angles P-C4'-P energy: -23.117
tors. eta vs tors. theta energy: -46.283
Dist. restrs. and SS energy: 1.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 438
Temperature: 1.221429
Total energy: -576.200415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.200415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.105162 (E_RNA)
where:
Base-Base interactions energy: -390.258
where: short stacking energy: -164.080
Base-Backbone interact. energy: -0.864
local terms energy: -185.983196
where:
bonds (distance) C4'-P energy: -33.046
bonds (distance) P-C4' energy: -47.012
flat angles C4'-P-C4' energy: -41.889
flat angles P-C4'-P energy: -23.171
tors. eta vs tors. theta energy: -40.864
Dist. restrs. and SS energy: 0.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 438
Temperature: 1.285714
Total energy: -551.941242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.941242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.429324 (E_RNA)
where:
Base-Base interactions energy: -385.799
where: short stacking energy: -175.062
Base-Backbone interact. energy: 0.210
local terms energy: -167.840097
where:
bonds (distance) C4'-P energy: -23.111
bonds (distance) P-C4' energy: -46.109
flat angles C4'-P-C4' energy: -33.472
flat angles P-C4'-P energy: -25.414
tors. eta vs tors. theta energy: -39.734
Dist. restrs. and SS energy: 1.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 438
Temperature: 1.350000
Total energy: -463.784632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.784632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.247662 (E_RNA)
where:
Base-Base interactions energy: -315.802
where: short stacking energy: -142.585
Base-Backbone interact. energy: 0.821
local terms energy: -152.267004
where:
bonds (distance) C4'-P energy: -27.126
bonds (distance) P-C4' energy: -36.914
flat angles C4'-P-C4' energy: -37.740
flat angles P-C4'-P energy: -21.843
tors. eta vs tors. theta energy: -28.644
Dist. restrs. and SS energy: 3.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 439
Temperature: 0.900000
Total energy: -821.753567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.753567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.028007 (E_RNA)
where:
Base-Base interactions energy: -575.878
where: short stacking energy: -242.417
Base-Backbone interact. energy: -0.582
local terms energy: -247.567477
where:
bonds (distance) C4'-P energy: -44.544
bonds (distance) P-C4' energy: -48.868
flat angles C4'-P-C4' energy: -54.974
flat angles P-C4'-P energy: -31.796
tors. eta vs tors. theta energy: -67.386
Dist. restrs. and SS energy: 2.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 439
Temperature: 0.964286
Total energy: -770.340158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.340158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.563708 (E_RNA)
where:
Base-Base interactions energy: -538.650
where: short stacking energy: -234.482
Base-Backbone interact. energy: -3.252
local terms energy: -231.662091
where:
bonds (distance) C4'-P energy: -34.428
bonds (distance) P-C4' energy: -48.728
flat angles C4'-P-C4' energy: -56.232
flat angles P-C4'-P energy: -31.804
tors. eta vs tors. theta energy: -60.470
Dist. restrs. and SS energy: 3.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 439
Temperature: 1.028571
Total energy: -763.121754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.121754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.600258 (E_RNA)
where:
Base-Base interactions energy: -529.760
where: short stacking energy: -224.263
Base-Backbone interact. energy: -0.229
local terms energy: -234.611238
where:
bonds (distance) C4'-P energy: -41.734
bonds (distance) P-C4' energy: -52.799
flat angles C4'-P-C4' energy: -45.178
flat angles P-C4'-P energy: -33.671
tors. eta vs tors. theta energy: -61.230
Dist. restrs. and SS energy: 1.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 439
Temperature: 1.092857
Total energy: -682.438229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.438229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.956318 (E_RNA)
where:
Base-Base interactions energy: -461.945
where: short stacking energy: -190.477
Base-Backbone interact. energy: -0.532
local terms energy: -220.479123
where:
bonds (distance) C4'-P energy: -35.100
bonds (distance) P-C4' energy: -47.600
flat angles C4'-P-C4' energy: -41.435
flat angles P-C4'-P energy: -40.309
tors. eta vs tors. theta energy: -56.035
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: 5, replica: 6
=====================================
Write number: 439
Temperature: 1.157143
Total energy: -646.524437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.524437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.681928 (E_RNA)
where:
Base-Base interactions energy: -443.000
where: short stacking energy: -209.937
Base-Backbone interact. energy: 0.092
local terms energy: -203.773735
where:
bonds (distance) C4'-P energy: -41.530
bonds (distance) P-C4' energy: -38.531
flat angles C4'-P-C4' energy: -38.889
flat angles P-C4'-P energy: -29.601
tors. eta vs tors. theta energy: -55.223
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: 6, replica: 7
=====================================
Write number: 439
Temperature: 1.221429
Total energy: -623.208972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.208972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.827117 (E_RNA)
where:
Base-Base interactions energy: -414.270
where: short stacking energy: -194.214
Base-Backbone interact. energy: 0.464
local terms energy: -210.775913
where:
bonds (distance) C4'-P energy: -44.407
bonds (distance) P-C4' energy: -37.243
flat angles C4'-P-C4' energy: -39.579
flat angles P-C4'-P energy: -38.941
tors. eta vs tors. theta energy: -50.607
Dist. restrs. and SS energy: 0.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 439
Temperature: 1.285714
Total energy: -572.693076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.693076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.840063 (E_RNA)
where:
Base-Base interactions energy: -401.165
where: short stacking energy: -160.556
Base-Backbone interact. energy: -1.113
local terms energy: -171.562413
where:
bonds (distance) C4'-P energy: -25.217
bonds (distance) P-C4' energy: -39.897
flat angles C4'-P-C4' energy: -43.887
flat angles P-C4'-P energy: -26.983
tors. eta vs tors. theta energy: -35.579
Dist. restrs. and SS energy: 1.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 439
Temperature: 1.350000
Total energy: -487.115502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.115502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.787477 (E_RNA)
where:
Base-Base interactions energy: -330.717
where: short stacking energy: -143.856
Base-Backbone interact. energy: -0.670
local terms energy: -164.400509
where:
bonds (distance) C4'-P energy: -33.769
bonds (distance) P-C4' energy: -34.615
flat angles C4'-P-C4' energy: -35.678
flat angles P-C4'-P energy: -30.414
tors. eta vs tors. theta energy: -29.924
Dist. restrs. and SS energy: 8.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 440
Temperature: 0.900000
Total energy: -828.767043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.767043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.780513 (E_RNA)
where:
Base-Base interactions energy: -600.936
where: short stacking energy: -243.086
Base-Backbone interact. energy: -1.750
local terms energy: -227.094316
where:
bonds (distance) C4'-P energy: -41.614
bonds (distance) P-C4' energy: -42.006
flat angles C4'-P-C4' energy: -48.635
flat angles P-C4'-P energy: -28.613
tors. eta vs tors. theta energy: -66.226
Dist. restrs. and SS energy: 1.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 440
Temperature: 0.964286
Total energy: -772.302869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.302869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.685741 (E_RNA)
where:
Base-Base interactions energy: -549.670
where: short stacking energy: -235.819
Base-Backbone interact. energy: -3.016
local terms energy: -221.999220
where:
bonds (distance) C4'-P energy: -30.074
bonds (distance) P-C4' energy: -47.672
flat angles C4'-P-C4' energy: -56.653
flat angles P-C4'-P energy: -30.752
tors. eta vs tors. theta energy: -56.848
Dist. restrs. and SS energy: 2.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 440
Temperature: 1.028571
Total energy: -757.585261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.585261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.599036 (E_RNA)
where:
Base-Base interactions energy: -521.210
where: short stacking energy: -214.425
Base-Backbone interact. energy: -1.649
local terms energy: -235.740295
where:
bonds (distance) C4'-P energy: -45.734
bonds (distance) P-C4' energy: -43.282
flat angles C4'-P-C4' energy: -54.272
flat angles P-C4'-P energy: -31.249
tors. eta vs tors. theta energy: -61.205
Dist. restrs. and SS energy: 1.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 440
Temperature: 1.092857
Total energy: -621.932744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.932744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.299234 (E_RNA)
where:
Base-Base interactions energy: -422.059
where: short stacking energy: -177.113
Base-Backbone interact. energy: -1.055
local terms energy: -200.185312
where:
bonds (distance) C4'-P energy: -41.866
bonds (distance) P-C4' energy: -46.751
flat angles C4'-P-C4' energy: -40.947
flat angles P-C4'-P energy: -28.027
tors. eta vs tors. theta energy: -42.594
Dist. restrs. and SS energy: 1.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 440
Temperature: 1.157143
Total energy: -616.081698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.081698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.994088 (E_RNA)
where:
Base-Base interactions energy: -424.465
where: short stacking energy: -197.709
Base-Backbone interact. energy: -0.436
local terms energy: -192.093487
where:
bonds (distance) C4'-P energy: -37.677
bonds (distance) P-C4' energy: -36.438
flat angles C4'-P-C4' energy: -43.242
flat angles P-C4'-P energy: -20.176
tors. eta vs tors. theta energy: -54.560
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: 6, replica: 6
=====================================
Write number: 440
Temperature: 1.221429
Total energy: -636.068908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.068908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.161701 (E_RNA)
where:
Base-Base interactions energy: -423.981
where: short stacking energy: -185.365
Base-Backbone interact. energy: -1.010
local terms energy: -212.170779
where:
bonds (distance) C4'-P energy: -43.074
bonds (distance) P-C4' energy: -42.971
flat angles C4'-P-C4' energy: -48.794
flat angles P-C4'-P energy: -29.283
tors. eta vs tors. theta energy: -48.049
Dist. restrs. and SS energy: 1.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 440
Temperature: 1.285714
Total energy: -589.037489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.037489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.607068 (E_RNA)
where:
Base-Base interactions energy: -388.244
where: short stacking energy: -159.718
Base-Backbone interact. energy: -0.660
local terms energy: -200.703823
where:
bonds (distance) C4'-P energy: -40.719
bonds (distance) P-C4' energy: -35.235
flat angles C4'-P-C4' energy: -41.985
flat angles P-C4'-P energy: -33.052
tors. eta vs tors. theta energy: -49.713
Dist. restrs. and SS energy: 0.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 440
Temperature: 1.350000
Total energy: -431.678359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.678359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.693404 (E_RNA)
where:
Base-Base interactions energy: -290.743
where: short stacking energy: -139.066
Base-Backbone interact. energy: -0.830
local terms energy: -147.120164
where:
bonds (distance) C4'-P energy: -27.290
bonds (distance) P-C4' energy: -34.707
flat angles C4'-P-C4' energy: -41.269
flat angles P-C4'-P energy: -18.623
tors. eta vs tors. theta energy: -25.232
Dist. restrs. and SS energy: 7.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 441
Temperature: 0.900000
Total energy: -828.413466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.413466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.985503 (E_RNA)
where:
Base-Base interactions energy: -589.516
where: short stacking energy: -233.316
Base-Backbone interact. energy: -0.376
local terms energy: -240.094094
where:
bonds (distance) C4'-P energy: -48.403
bonds (distance) P-C4' energy: -44.950
flat angles C4'-P-C4' energy: -49.488
flat angles P-C4'-P energy: -26.354
tors. eta vs tors. theta energy: -70.901
Dist. restrs. and SS energy: 1.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 441
Temperature: 0.964286
Total energy: -778.835203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.835203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.030431 (E_RNA)
where:
Base-Base interactions energy: -537.047
where: short stacking energy: -229.023
Base-Backbone interact. energy: -1.288
local terms energy: -241.694763
where:
bonds (distance) C4'-P energy: -38.648
bonds (distance) P-C4' energy: -45.131
flat angles C4'-P-C4' energy: -57.432
flat angles P-C4'-P energy: -36.929
tors. eta vs tors. theta energy: -63.554
Dist. restrs. and SS energy: 1.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 441
Temperature: 1.028571
Total energy: -757.852377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.852377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.751846 (E_RNA)
where:
Base-Base interactions energy: -523.558
where: short stacking energy: -214.813
Base-Backbone interact. energy: -3.145
local terms energy: -234.048697
where:
bonds (distance) C4'-P energy: -39.152
bonds (distance) P-C4' energy: -54.210
flat angles C4'-P-C4' energy: -49.463
flat angles P-C4'-P energy: -32.716
tors. eta vs tors. theta energy: -58.507
Dist. restrs. and SS energy: 2.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 441
Temperature: 1.092857
Total energy: -626.691382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.691382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.373777 (E_RNA)
where:
Base-Base interactions energy: -440.864
where: short stacking energy: -185.124
Base-Backbone interact. energy: 0.798
local terms energy: -188.307904
where:
bonds (distance) C4'-P energy: -42.420
bonds (distance) P-C4' energy: -30.857
flat angles C4'-P-C4' energy: -47.432
flat angles P-C4'-P energy: -23.203
tors. eta vs tors. theta energy: -44.396
Dist. restrs. and SS energy: 1.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 441
Temperature: 1.157143
Total energy: -634.950040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.950040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.586271 (E_RNA)
where:
Base-Base interactions energy: -434.587
where: short stacking energy: -189.584
Base-Backbone interact. energy: -1.566
local terms energy: -199.433271
where:
bonds (distance) C4'-P energy: -39.832
bonds (distance) P-C4' energy: -37.765
flat angles C4'-P-C4' energy: -44.964
flat angles P-C4'-P energy: -29.107
tors. eta vs tors. theta energy: -47.765
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: 6, replica: 2
=====================================
Write number: 441
Temperature: 1.221429
Total energy: -604.790644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.790644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.990677 (E_RNA)
where:
Base-Base interactions energy: -415.845
where: short stacking energy: -177.193
Base-Backbone interact. energy: -0.723
local terms energy: -189.422564
where:
bonds (distance) C4'-P energy: -34.852
bonds (distance) P-C4' energy: -42.436
flat angles C4'-P-C4' energy: -42.028
flat angles P-C4'-P energy: -20.425
tors. eta vs tors. theta energy: -49.681
Dist. restrs. and SS energy: 1.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 441
Temperature: 1.285714
Total energy: -616.471841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.471841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.902994 (E_RNA)
where:
Base-Base interactions energy: -426.396
where: short stacking energy: -178.362
Base-Backbone interact. energy: -0.564
local terms energy: -190.942458
where:
bonds (distance) C4'-P energy: -36.562
bonds (distance) P-C4' energy: -38.309
flat angles C4'-P-C4' energy: -41.105
flat angles P-C4'-P energy: -23.576
tors. eta vs tors. theta energy: -51.389
Dist. restrs. and SS energy: 1.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 441
Temperature: 1.350000
Total energy: -468.788395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.788395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.901470 (E_RNA)
where:
Base-Base interactions energy: -316.151
where: short stacking energy: -129.873
Base-Backbone interact. energy: -1.824
local terms energy: -153.926812
where:
bonds (distance) C4'-P energy: -38.077
bonds (distance) P-C4' energy: -31.054
flat angles C4'-P-C4' energy: -35.890
flat angles P-C4'-P energy: -25.170
tors. eta vs tors. theta energy: -23.736
Dist. restrs. and SS energy: 3.113 (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: 4
=====================================
Write number: 442
Temperature: 0.900000
Total energy: -823.095301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.095301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.663508 (E_RNA)
where:
Base-Base interactions energy: -586.590
where: short stacking energy: -252.833
Base-Backbone interact. energy: -1.142
local terms energy: -236.931289
where:
bonds (distance) C4'-P energy: -40.040
bonds (distance) P-C4' energy: -48.226
flat angles C4'-P-C4' energy: -48.560
flat angles P-C4'-P energy: -31.717
tors. eta vs tors. theta energy: -68.389
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: 2, replica: 5
=====================================
Write number: 442
Temperature: 0.964286
Total energy: -780.669092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.669092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.734597 (E_RNA)
where:
Base-Base interactions energy: -548.321
where: short stacking energy: -242.146
Base-Backbone interact. energy: -0.362
local terms energy: -234.052121
where:
bonds (distance) C4'-P energy: -42.340
bonds (distance) P-C4' energy: -43.440
flat angles C4'-P-C4' energy: -51.936
flat angles P-C4'-P energy: -35.717
tors. eta vs tors. theta energy: -60.619
Dist. restrs. and SS energy: 2.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 442
Temperature: 1.028571
Total energy: -752.187484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.187484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.688832 (E_RNA)
where:
Base-Base interactions energy: -531.464
where: short stacking energy: -226.703
Base-Backbone interact. energy: -2.195
local terms energy: -222.029669
where:
bonds (distance) C4'-P energy: -38.463
bonds (distance) P-C4' energy: -44.704
flat angles C4'-P-C4' energy: -45.320
flat angles P-C4'-P energy: -38.518
tors. eta vs tors. theta energy: -55.026
Dist. restrs. and SS energy: 3.501 (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: 7
=====================================
Write number: 442
Temperature: 1.092857
Total energy: -688.226224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.226224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.141519 (E_RNA)
where:
Base-Base interactions energy: -467.958
where: short stacking energy: -210.330
Base-Backbone interact. energy: -0.695
local terms energy: -220.488381
where:
bonds (distance) C4'-P energy: -39.962
bonds (distance) P-C4' energy: -40.213
flat angles C4'-P-C4' energy: -51.504
flat angles P-C4'-P energy: -30.530
tors. eta vs tors. theta energy: -58.280
Dist. restrs. and SS energy: 0.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 442
Temperature: 1.157143
Total energy: -621.269956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.269956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.923566 (E_RNA)
where:
Base-Base interactions energy: -437.672
where: short stacking energy: -196.985
Base-Backbone interact. energy: -0.404
local terms energy: -183.847404
where:
bonds (distance) C4'-P energy: -37.965
bonds (distance) P-C4' energy: -41.779
flat angles C4'-P-C4' energy: -39.424
flat angles P-C4'-P energy: -21.164
tors. eta vs tors. theta energy: -43.515
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 442
Temperature: 1.221429
Total energy: -620.187615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.187615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.478813 (E_RNA)
where:
Base-Base interactions energy: -433.961
where: short stacking energy: -183.758
Base-Backbone interact. energy: -1.727
local terms energy: -185.791344
where:
bonds (distance) C4'-P energy: -32.787
bonds (distance) P-C4' energy: -37.416
flat angles C4'-P-C4' energy: -34.485
flat angles P-C4'-P energy: -22.569
tors. eta vs tors. theta energy: -58.534
Dist. restrs. and SS energy: 1.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 442
Temperature: 1.285714
Total energy: -609.435605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.435605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.708213 (E_RNA)
where:
Base-Base interactions energy: -435.260
where: short stacking energy: -197.226
Base-Backbone interact. energy: -0.955
local terms energy: -173.493551
where:
bonds (distance) C4'-P energy: -37.161
bonds (distance) P-C4' energy: -31.620
flat angles C4'-P-C4' energy: -38.042
flat angles P-C4'-P energy: -17.999
tors. eta vs tors. theta energy: -48.672
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: 8, replica: 8
=====================================
Write number: 442
Temperature: 1.350000
Total energy: -458.516731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.516731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.687292 (E_RNA)
where:
Base-Base interactions energy: -301.273
where: short stacking energy: -134.076
Base-Backbone interact. energy: 0.770
local terms energy: -163.184020
where:
bonds (distance) C4'-P energy: -36.581
bonds (distance) P-C4' energy: -45.121
flat angles C4'-P-C4' energy: -31.204
flat angles P-C4'-P energy: -27.913
tors. eta vs tors. theta energy: -22.365
Dist. restrs. and SS energy: 5.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 443
Temperature: 0.900000
Total energy: -833.496613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.496613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.962368 (E_RNA)
where:
Base-Base interactions energy: -595.313
where: short stacking energy: -248.002
Base-Backbone interact. energy: -1.561
local terms energy: -238.088763
where:
bonds (distance) C4'-P energy: -41.319
bonds (distance) P-C4' energy: -45.621
flat angles C4'-P-C4' energy: -50.483
flat angles P-C4'-P energy: -34.588
tors. eta vs tors. theta energy: -66.079
Dist. restrs. and SS energy: 1.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 443
Temperature: 0.964286
Total energy: -778.753465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.753465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.009284 (E_RNA)
where:
Base-Base interactions energy: -549.522
where: short stacking energy: -225.970
Base-Backbone interact. energy: -1.704
local terms energy: -230.783318
where:
bonds (distance) C4'-P energy: -42.982
bonds (distance) P-C4' energy: -44.721
flat angles C4'-P-C4' energy: -51.493
flat angles P-C4'-P energy: -29.456
tors. eta vs tors. theta energy: -62.132
Dist. restrs. and SS energy: 3.256 (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: 5
=====================================
Write number: 443
Temperature: 1.028571
Total energy: -762.966963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.966963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.024482 (E_RNA)
where:
Base-Base interactions energy: -539.958
where: short stacking energy: -229.110
Base-Backbone interact. energy: 2.545
local terms energy: -230.611075
where:
bonds (distance) C4'-P energy: -45.580
bonds (distance) P-C4' energy: -39.127
flat angles C4'-P-C4' energy: -52.608
flat angles P-C4'-P energy: -34.493
tors. eta vs tors. theta energy: -58.803
Dist. restrs. and SS energy: 5.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 443
Temperature: 1.092857
Total energy: -695.315438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.315438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.454861 (E_RNA)
where:
Base-Base interactions energy: -488.377
where: short stacking energy: -220.333
Base-Backbone interact. energy: -0.256
local terms energy: -207.822115
where:
bonds (distance) C4'-P energy: -31.935
bonds (distance) P-C4' energy: -40.416
flat angles C4'-P-C4' energy: -45.795
flat angles P-C4'-P energy: -33.306
tors. eta vs tors. theta energy: -56.370
Dist. restrs. and SS energy: 1.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 443
Temperature: 1.157143
Total energy: -627.121300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.121300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.569332 (E_RNA)
where:
Base-Base interactions energy: -427.572
where: short stacking energy: -184.591
Base-Backbone interact. energy: -0.495
local terms energy: -200.501588
where:
bonds (distance) C4'-P energy: -43.051
bonds (distance) P-C4' energy: -41.804
flat angles C4'-P-C4' energy: -48.234
flat angles P-C4'-P energy: -27.696
tors. eta vs tors. theta energy: -39.716
Dist. restrs. and SS energy: 1.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 443
Temperature: 1.221429
Total energy: -615.142509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.142509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.405839 (E_RNA)
where:
Base-Base interactions energy: -424.080
where: short stacking energy: -185.618
Base-Backbone interact. energy: 0.720
local terms energy: -192.046171
where:
bonds (distance) C4'-P energy: -40.840
bonds (distance) P-C4' energy: -38.268
flat angles C4'-P-C4' energy: -39.723
flat angles P-C4'-P energy: -29.129
tors. eta vs tors. theta energy: -44.087
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 443
Temperature: 1.285714
Total energy: -563.472375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.472375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.925423 (E_RNA)
where:
Base-Base interactions energy: -395.833
where: short stacking energy: -155.180
Base-Backbone interact. energy: 0.348
local terms energy: -168.440225
where:
bonds (distance) C4'-P energy: -37.489
bonds (distance) P-C4' energy: -29.017
flat angles C4'-P-C4' energy: -43.050
flat angles P-C4'-P energy: -28.034
tors. eta vs tors. theta energy: -30.850
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: 8, replica: 8
=====================================
Write number: 443
Temperature: 1.350000
Total energy: -482.600134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.600134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.561769 (E_RNA)
where:
Base-Base interactions energy: -331.834
where: short stacking energy: -131.834
Base-Backbone interact. energy: 4.664
local terms energy: -161.392328
where:
bonds (distance) C4'-P energy: -24.230
bonds (distance) P-C4' energy: -40.034
flat angles C4'-P-C4' energy: -40.087
flat angles P-C4'-P energy: -31.049
tors. eta vs tors. theta energy: -25.994
Dist. restrs. and SS energy: 5.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 444
Temperature: 0.900000
Total energy: -842.427499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.427499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.976561 (E_RNA)
where:
Base-Base interactions energy: -599.477
where: short stacking energy: -248.946
Base-Backbone interact. energy: -0.531
local terms energy: -242.968333
where:
bonds (distance) C4'-P energy: -51.789
bonds (distance) P-C4' energy: -46.011
flat angles C4'-P-C4' energy: -52.646
flat angles P-C4'-P energy: -29.930
tors. eta vs tors. theta energy: -62.592
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 444
Temperature: 0.964286
Total energy: -780.638621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.638621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.871862 (E_RNA)
where:
Base-Base interactions energy: -546.493
where: short stacking energy: -236.683
Base-Backbone interact. energy: 0.235
local terms energy: -236.613608
where:
bonds (distance) C4'-P energy: -47.382
bonds (distance) P-C4' energy: -47.859
flat angles C4'-P-C4' energy: -46.133
flat angles P-C4'-P energy: -36.335
tors. eta vs tors. theta energy: -58.905
Dist. restrs. and SS energy: 2.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 444
Temperature: 1.028571
Total energy: -728.040992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.040992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.975093 (E_RNA)
where:
Base-Base interactions energy: -496.506
where: short stacking energy: -203.703
Base-Backbone interact. energy: -1.188
local terms energy: -233.280869
where:
bonds (distance) C4'-P energy: -46.866
bonds (distance) P-C4' energy: -43.961
flat angles C4'-P-C4' energy: -50.196
flat angles P-C4'-P energy: -32.203
tors. eta vs tors. theta energy: -60.055
Dist. restrs. and SS energy: 2.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 444
Temperature: 1.092857
Total energy: -681.390211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.390211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.530384 (E_RNA)
where:
Base-Base interactions energy: -457.589
where: short stacking energy: -207.663
Base-Backbone interact. energy: -0.810
local terms energy: -225.130577
where:
bonds (distance) C4'-P energy: -45.442
bonds (distance) P-C4' energy: -40.191
flat angles C4'-P-C4' energy: -48.519
flat angles P-C4'-P energy: -30.672
tors. eta vs tors. theta energy: -60.306
Dist. restrs. and SS energy: 2.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 444
Temperature: 1.157143
Total energy: -611.685002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.685002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.319319 (E_RNA)
where:
Base-Base interactions energy: -420.975
where: short stacking energy: -176.148
Base-Backbone interact. energy: -0.719
local terms energy: -191.625125
where:
bonds (distance) C4'-P energy: -38.035
bonds (distance) P-C4' energy: -29.963
flat angles C4'-P-C4' energy: -50.675
flat angles P-C4'-P energy: -27.767
tors. eta vs tors. theta energy: -45.184
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: 6, replica: 6
=====================================
Write number: 444
Temperature: 1.221429
Total energy: -602.942037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.942037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.315145 (E_RNA)
where:
Base-Base interactions energy: -395.709
where: short stacking energy: -170.013
Base-Backbone interact. energy: -2.167
local terms energy: -205.438455
where:
bonds (distance) C4'-P energy: -43.390
bonds (distance) P-C4' energy: -44.589
flat angles C4'-P-C4' energy: -43.827
flat angles P-C4'-P energy: -29.369
tors. eta vs tors. theta energy: -44.263
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 444
Temperature: 1.285714
Total energy: -570.146045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.146045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.805939 (E_RNA)
where:
Base-Base interactions energy: -396.530
where: short stacking energy: -163.495
Base-Backbone interact. energy: -0.196
local terms energy: -174.079820
where:
bonds (distance) C4'-P energy: -42.715
bonds (distance) P-C4' energy: -38.396
flat angles C4'-P-C4' energy: -37.469
flat angles P-C4'-P energy: -17.293
tors. eta vs tors. theta energy: -38.207
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: 8, replica: 8
=====================================
Write number: 444
Temperature: 1.350000
Total energy: -516.541155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.541155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.047629 (E_RNA)
where:
Base-Base interactions energy: -339.606
where: short stacking energy: -143.001
Base-Backbone interact. energy: -0.801
local terms energy: -177.640838
where:
bonds (distance) C4'-P energy: -43.894
bonds (distance) P-C4' energy: -38.515
flat angles C4'-P-C4' energy: -41.070
flat angles P-C4'-P energy: -26.511
tors. eta vs tors. theta energy: -27.651
Dist. restrs. and SS energy: 1.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 445
Temperature: 0.900000
Total energy: -820.419675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.419675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.740222 (E_RNA)
where:
Base-Base interactions energy: -583.074
where: short stacking energy: -237.848
Base-Backbone interact. energy: -0.710
local terms energy: -237.956485
where:
bonds (distance) C4'-P energy: -41.823
bonds (distance) P-C4' energy: -50.992
flat angles C4'-P-C4' energy: -49.797
flat angles P-C4'-P energy: -33.972
tors. eta vs tors. theta energy: -61.372
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: 2, replica: 3
=====================================
Write number: 445
Temperature: 0.964286
Total energy: -772.479447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.479447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.994247 (E_RNA)
where:
Base-Base interactions energy: -552.373
where: short stacking energy: -254.283
Base-Backbone interact. energy: 3.463
local terms energy: -226.083681
where:
bonds (distance) C4'-P energy: -47.787
bonds (distance) P-C4' energy: -43.607
flat angles C4'-P-C4' energy: -43.864
flat angles P-C4'-P energy: -27.581
tors. eta vs tors. theta energy: -63.244
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: 3, replica: 5
=====================================
Write number: 445
Temperature: 1.028571
Total energy: -732.290126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -732.290126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -735.320318 (E_RNA)
where:
Base-Base interactions energy: -514.357
where: short stacking energy: -214.136
Base-Backbone interact. energy: -1.398
local terms energy: -219.564548
where:
bonds (distance) C4'-P energy: -39.824
bonds (distance) P-C4' energy: -50.064
flat angles C4'-P-C4' energy: -42.297
flat angles P-C4'-P energy: -32.625
tors. eta vs tors. theta energy: -54.755
Dist. restrs. and SS energy: 3.030 (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: 7
=====================================
Write number: 445
Temperature: 1.092857
Total energy: -687.733007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.733007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.240766 (E_RNA)
where:
Base-Base interactions energy: -468.510
where: short stacking energy: -201.635
Base-Backbone interact. energy: -0.348
local terms energy: -220.382363
where:
bonds (distance) C4'-P energy: -45.366
bonds (distance) P-C4' energy: -41.927
flat angles C4'-P-C4' energy: -46.163
flat angles P-C4'-P energy: -28.493
tors. eta vs tors. theta energy: -58.433
Dist. restrs. and SS energy: 1.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 445
Temperature: 1.157143
Total energy: -609.344364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.344364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.517140 (E_RNA)
where:
Base-Base interactions energy: -406.935
where: short stacking energy: -183.838
Base-Backbone interact. energy: -0.380
local terms energy: -203.202594
where:
bonds (distance) C4'-P energy: -39.215
bonds (distance) P-C4' energy: -45.521
flat angles C4'-P-C4' energy: -42.125
flat angles P-C4'-P energy: -37.862
tors. eta vs tors. theta energy: -38.480
Dist. restrs. and SS energy: 1.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 445
Temperature: 1.221429
Total energy: -624.019295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.019295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.936592 (E_RNA)
where:
Base-Base interactions energy: -420.774
where: short stacking energy: -186.608
Base-Backbone interact. energy: -0.573
local terms energy: -203.590331
where:
bonds (distance) C4'-P energy: -35.666
bonds (distance) P-C4' energy: -42.541
flat angles C4'-P-C4' energy: -46.082
flat angles P-C4'-P energy: -31.331
tors. eta vs tors. theta energy: -47.970
Dist. restrs. and SS energy: 0.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 445
Temperature: 1.285714
Total energy: -581.862742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.862742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.702407 (E_RNA)
where:
Base-Base interactions energy: -404.891
where: short stacking energy: -177.480
Base-Backbone interact. energy: 1.493
local terms energy: -179.304503
where:
bonds (distance) C4'-P energy: -29.717
bonds (distance) P-C4' energy: -47.737
flat angles C4'-P-C4' energy: -38.142
flat angles P-C4'-P energy: -32.977
tors. eta vs tors. theta energy: -30.732
Dist. restrs. and SS energy: 0.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 445
Temperature: 1.350000
Total energy: -538.899439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.899439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.736757 (E_RNA)
where:
Base-Base interactions energy: -358.946
where: short stacking energy: -167.042
Base-Backbone interact. energy: -0.907
local terms energy: -180.883705
where:
bonds (distance) C4'-P energy: -32.663
bonds (distance) P-C4' energy: -35.781
flat angles C4'-P-C4' energy: -46.165
flat angles P-C4'-P energy: -27.795
tors. eta vs tors. theta energy: -38.480
Dist. restrs. and SS energy: 1.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 446
Temperature: 0.900000
Total energy: -821.843806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.843806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.382434 (E_RNA)
where:
Base-Base interactions energy: -581.405
where: short stacking energy: -238.365
Base-Backbone interact. energy: -0.603
local terms energy: -241.375008
where:
bonds (distance) C4'-P energy: -44.531
bonds (distance) P-C4' energy: -45.860
flat angles C4'-P-C4' energy: -50.572
flat angles P-C4'-P energy: -34.742
tors. eta vs tors. theta energy: -65.670
Dist. restrs. and SS energy: 1.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 446
Temperature: 0.964286
Total energy: -790.802111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.802111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.165162 (E_RNA)
where:
Base-Base interactions energy: -552.480
where: short stacking energy: -233.350
Base-Backbone interact. energy: 0.132
local terms energy: -240.816850
where:
bonds (distance) C4'-P energy: -38.761
bonds (distance) P-C4' energy: -47.887
flat angles C4'-P-C4' energy: -50.221
flat angles P-C4'-P energy: -37.820
tors. eta vs tors. theta energy: -66.128
Dist. restrs. and SS energy: 2.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 446
Temperature: 1.028571
Total energy: -727.125249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.125249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.284144 (E_RNA)
where:
Base-Base interactions energy: -503.874
where: short stacking energy: -204.649
Base-Backbone interact. energy: -2.987
local terms energy: -223.422997
where:
bonds (distance) C4'-P energy: -31.491
bonds (distance) P-C4' energy: -49.386
flat angles C4'-P-C4' energy: -47.744
flat angles P-C4'-P energy: -36.347
tors. eta vs tors. theta energy: -58.456
Dist. restrs. and SS energy: 3.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 446
Temperature: 1.092857
Total energy: -697.601625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.601625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.144659 (E_RNA)
where:
Base-Base interactions energy: -484.826
where: short stacking energy: -215.652
Base-Backbone interact. energy: 1.252
local terms energy: -214.764798
where:
bonds (distance) C4'-P energy: -37.094
bonds (distance) P-C4' energy: -35.583
flat angles C4'-P-C4' energy: -50.489
flat angles P-C4'-P energy: -33.971
tors. eta vs tors. theta energy: -57.628
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 446
Temperature: 1.157143
Total energy: -638.458811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.458811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.097271 (E_RNA)
where:
Base-Base interactions energy: -432.075
where: short stacking energy: -197.139
Base-Backbone interact. energy: -0.166
local terms energy: -206.856250
where:
bonds (distance) C4'-P energy: -40.583
bonds (distance) P-C4' energy: -33.945
flat angles C4'-P-C4' energy: -51.965
flat angles P-C4'-P energy: -24.278
tors. eta vs tors. theta energy: -56.085
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: 6
=====================================
Write number: 446
Temperature: 1.221429
Total energy: -616.632289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.632289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.293641 (E_RNA)
where:
Base-Base interactions energy: -427.433
where: short stacking energy: -191.075
Base-Backbone interact. energy: -1.183
local terms energy: -188.677890
where:
bonds (distance) C4'-P energy: -30.081
bonds (distance) P-C4' energy: -38.936
flat angles C4'-P-C4' energy: -44.071
flat angles P-C4'-P energy: -27.968
tors. eta vs tors. theta energy: -47.622
Dist. restrs. and SS energy: 0.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 446
Temperature: 1.285714
Total energy: -567.689771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.689771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.637625 (E_RNA)
where:
Base-Base interactions energy: -399.614
where: short stacking energy: -172.145
Base-Backbone interact. energy: 5.163
local terms energy: -174.187446
where:
bonds (distance) C4'-P energy: -38.615
bonds (distance) P-C4' energy: -36.453
flat angles C4'-P-C4' energy: -39.763
flat angles P-C4'-P energy: -23.127
tors. eta vs tors. theta energy: -36.229
Dist. restrs. and SS energy: 0.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 446
Temperature: 1.350000
Total energy: -524.248141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.248141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.920358 (E_RNA)
where:
Base-Base interactions energy: -344.969
where: short stacking energy: -143.833
Base-Backbone interact. energy: -0.854
local terms energy: -180.097335
where:
bonds (distance) C4'-P energy: -39.768
bonds (distance) P-C4' energy: -36.136
flat angles C4'-P-C4' energy: -39.370
flat angles P-C4'-P energy: -32.721
tors. eta vs tors. theta energy: -32.102
Dist. restrs. and SS energy: 1.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 447
Temperature: 0.900000
Total energy: -824.468345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.468345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.604623 (E_RNA)
where:
Base-Base interactions energy: -568.689
where: short stacking energy: -224.150
Base-Backbone interact. energy: -0.755
local terms energy: -256.160487
where:
bonds (distance) C4'-P energy: -49.033
bonds (distance) P-C4' energy: -51.071
flat angles C4'-P-C4' energy: -53.407
flat angles P-C4'-P energy: -35.227
tors. eta vs tors. theta energy: -67.422
Dist. restrs. and SS energy: 1.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 447
Temperature: 0.964286
Total energy: -793.031529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.031529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.511878 (E_RNA)
where:
Base-Base interactions energy: -560.708
where: short stacking energy: -242.534
Base-Backbone interact. energy: -1.641
local terms energy: -233.162659
where:
bonds (distance) C4'-P energy: -40.935
bonds (distance) P-C4' energy: -48.813
flat angles C4'-P-C4' energy: -49.769
flat angles P-C4'-P energy: -27.963
tors. eta vs tors. theta energy: -65.682
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: 3, replica: 5
=====================================
Write number: 447
Temperature: 1.028571
Total energy: -728.712364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.712364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.859423 (E_RNA)
where:
Base-Base interactions energy: -519.040
where: short stacking energy: -208.928
Base-Backbone interact. energy: -0.769
local terms energy: -214.050120
where:
bonds (distance) C4'-P energy: -34.536
bonds (distance) P-C4' energy: -44.112
flat angles C4'-P-C4' energy: -43.608
flat angles P-C4'-P energy: -36.149
tors. eta vs tors. theta energy: -55.645
Dist. restrs. and SS energy: 5.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 447
Temperature: 1.092857
Total energy: -691.981638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.981638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.419576 (E_RNA)
where:
Base-Base interactions energy: -473.476
where: short stacking energy: -211.390
Base-Backbone interact. energy: 0.694
local terms energy: -219.637215
where:
bonds (distance) C4'-P energy: -35.630
bonds (distance) P-C4' energy: -48.409
flat angles C4'-P-C4' energy: -48.463
flat angles P-C4'-P energy: -28.024
tors. eta vs tors. theta energy: -59.111
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 447
Temperature: 1.157143
Total energy: -618.418649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.418649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.625918 (E_RNA)
where:
Base-Base interactions energy: -421.981
where: short stacking energy: -174.454
Base-Backbone interact. energy: 0.657
local terms energy: -198.301515
where:
bonds (distance) C4'-P energy: -44.057
bonds (distance) P-C4' energy: -41.276
flat angles C4'-P-C4' energy: -48.272
flat angles P-C4'-P energy: -25.795
tors. eta vs tors. theta energy: -38.902
Dist. restrs. and SS energy: 1.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 447
Temperature: 1.221429
Total energy: -614.497201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.497201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.781659 (E_RNA)
where:
Base-Base interactions energy: -428.903
where: short stacking energy: -183.942
Base-Backbone interact. energy: -1.216
local terms energy: -186.662547
where:
bonds (distance) C4'-P energy: -39.213
bonds (distance) P-C4' energy: -39.408
flat angles C4'-P-C4' energy: -39.280
flat angles P-C4'-P energy: -24.424
tors. eta vs tors. theta energy: -44.337
Dist. restrs. and SS energy: 2.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 447
Temperature: 1.285714
Total energy: -587.775080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.775080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.900228 (E_RNA)
where:
Base-Base interactions energy: -409.739
where: short stacking energy: -171.411
Base-Backbone interact. energy: -0.997
local terms energy: -178.163962
where:
bonds (distance) C4'-P energy: -37.526
bonds (distance) P-C4' energy: -42.168
flat angles C4'-P-C4' energy: -38.447
flat angles P-C4'-P energy: -23.076
tors. eta vs tors. theta energy: -36.947
Dist. restrs. and SS energy: 1.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 447
Temperature: 1.350000
Total energy: -517.631300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.631300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.945032 (E_RNA)
where:
Base-Base interactions energy: -362.454
where: short stacking energy: -146.960
Base-Backbone interact. energy: -1.049
local terms energy: -159.442462
where:
bonds (distance) C4'-P energy: -30.744
bonds (distance) P-C4' energy: -46.185
flat angles C4'-P-C4' energy: -38.348
flat angles P-C4'-P energy: -12.837
tors. eta vs tors. theta energy: -31.328
Dist. restrs. and SS energy: 5.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 448
Temperature: 0.900000
Total energy: -831.492630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.492630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.693797 (E_RNA)
where:
Base-Base interactions energy: -593.340
where: short stacking energy: -243.780
Base-Backbone interact. energy: 0.018
local terms energy: -240.371398
where:
bonds (distance) C4'-P energy: -41.875
bonds (distance) P-C4' energy: -52.732
flat angles C4'-P-C4' energy: -50.996
flat angles P-C4'-P energy: -30.864
tors. eta vs tors. theta energy: -63.905
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: 2, replica: 3
=====================================
Write number: 448
Temperature: 0.964286
Total energy: -802.616638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.616638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.874268 (E_RNA)
where:
Base-Base interactions energy: -554.976
where: short stacking energy: -236.065
Base-Backbone interact. energy: -0.466
local terms energy: -249.432352
where:
bonds (distance) C4'-P energy: -50.115
bonds (distance) P-C4' energy: -49.815
flat angles C4'-P-C4' energy: -49.846
flat angles P-C4'-P energy: -33.422
tors. eta vs tors. theta energy: -66.235
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: 3, replica: 7
=====================================
Write number: 448
Temperature: 1.028571
Total energy: -653.563725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.563725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.784394 (E_RNA)
where:
Base-Base interactions energy: -453.505
where: short stacking energy: -198.755
Base-Backbone interact. energy: -0.158
local terms energy: -200.121148
where:
bonds (distance) C4'-P energy: -49.568
bonds (distance) P-C4' energy: -33.214
flat angles C4'-P-C4' energy: -39.262
flat angles P-C4'-P energy: -27.346
tors. eta vs tors. theta energy: -50.731
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: 4, replica: 5
=====================================
Write number: 448
Temperature: 1.092857
Total energy: -694.161650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.161650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.262303 (E_RNA)
where:
Base-Base interactions energy: -486.294
where: short stacking energy: -200.537
Base-Backbone interact. energy: -0.665
local terms energy: -213.303096
where:
bonds (distance) C4'-P energy: -36.574
bonds (distance) P-C4' energy: -48.852
flat angles C4'-P-C4' energy: -47.348
flat angles P-C4'-P energy: -28.639
tors. eta vs tors. theta energy: -51.890
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: 5, replica: 6
=====================================
Write number: 448
Temperature: 1.157143
Total energy: -620.616817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.616817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.021012 (E_RNA)
where:
Base-Base interactions energy: -419.039
where: short stacking energy: -188.416
Base-Backbone interact. energy: -0.583
local terms energy: -202.399134
where:
bonds (distance) C4'-P energy: -40.091
bonds (distance) P-C4' energy: -36.004
flat angles C4'-P-C4' energy: -45.293
flat angles P-C4'-P energy: -33.326
tors. eta vs tors. theta energy: -47.685
Dist. restrs. and SS energy: 1.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 448
Temperature: 1.221429
Total energy: -582.783099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.783099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.595948 (E_RNA)
where:
Base-Base interactions energy: -388.710
where: short stacking energy: -168.810
Base-Backbone interact. energy: -0.117
local terms energy: -194.768383
where:
bonds (distance) C4'-P energy: -44.235
bonds (distance) P-C4' energy: -37.511
flat angles C4'-P-C4' energy: -45.416
flat angles P-C4'-P energy: -23.040
tors. eta vs tors. theta energy: -44.566
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: 7, replica: 8
=====================================
Write number: 448
Temperature: 1.285714
Total energy: -546.615130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.615130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.262076 (E_RNA)
where:
Base-Base interactions energy: -387.470
where: short stacking energy: -173.906
Base-Backbone interact. energy: -0.325
local terms energy: -162.467134
where:
bonds (distance) C4'-P energy: -20.733
bonds (distance) P-C4' energy: -51.115
flat angles C4'-P-C4' energy: -33.826
flat angles P-C4'-P energy: -25.074
tors. eta vs tors. theta energy: -31.720
Dist. restrs. and SS energy: 3.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 448
Temperature: 1.350000
Total energy: -578.694463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.694463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.009222 (E_RNA)
where:
Base-Base interactions energy: -400.011
where: short stacking energy: -168.416
Base-Backbone interact. energy: -0.489
local terms energy: -179.509875
where:
bonds (distance) C4'-P energy: -33.337
bonds (distance) P-C4' energy: -42.005
flat angles C4'-P-C4' energy: -37.332
flat angles P-C4'-P energy: -23.237
tors. eta vs tors. theta energy: -43.598
Dist. restrs. and SS energy: 1.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 449
Temperature: 0.900000
Total energy: -837.027671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.027671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.512667 (E_RNA)
where:
Base-Base interactions energy: -600.838
where: short stacking energy: -245.293
Base-Backbone interact. energy: 0.022
local terms energy: -237.696502
where:
bonds (distance) C4'-P energy: -42.239
bonds (distance) P-C4' energy: -53.516
flat angles C4'-P-C4' energy: -46.797
flat angles P-C4'-P energy: -34.747
tors. eta vs tors. theta energy: -60.397
Dist. restrs. and SS energy: 1.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 449
Temperature: 0.964286
Total energy: -800.023207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.023207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.768513 (E_RNA)
where:
Base-Base interactions energy: -566.691
where: short stacking energy: -246.149
Base-Backbone interact. energy: -2.595
local terms energy: -233.482569
where:
bonds (distance) C4'-P energy: -43.105
bonds (distance) P-C4' energy: -42.428
flat angles C4'-P-C4' energy: -45.922
flat angles P-C4'-P energy: -40.501
tors. eta vs tors. theta energy: -61.525
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: 3, replica: 7
=====================================
Write number: 449
Temperature: 1.028571
Total energy: -665.094362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.094362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.054509 (E_RNA)
where:
Base-Base interactions energy: -471.795
where: short stacking energy: -200.396
Base-Backbone interact. energy: -0.576
local terms energy: -194.336494
where:
bonds (distance) C4'-P energy: -37.205
bonds (distance) P-C4' energy: -43.467
flat angles C4'-P-C4' energy: -39.757
flat angles P-C4'-P energy: -27.206
tors. eta vs tors. theta energy: -46.702
Dist. restrs. and SS energy: 0.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 449
Temperature: 1.092857
Total energy: -700.722613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.722613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.588516 (E_RNA)
where:
Base-Base interactions energy: -490.545
where: short stacking energy: -208.328
Base-Backbone interact. energy: -0.687
local terms energy: -214.356857
where:
bonds (distance) C4'-P energy: -40.044
bonds (distance) P-C4' energy: -46.646
flat angles C4'-P-C4' energy: -42.288
flat angles P-C4'-P energy: -30.552
tors. eta vs tors. theta energy: -54.827
Dist. restrs. and SS energy: 4.866 (S_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: 449
Temperature: 1.157143
Total energy: -608.908379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.908379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.285244 (E_RNA)
where:
Base-Base interactions energy: -409.814
where: short stacking energy: -174.339
Base-Backbone interact. energy: -0.421
local terms energy: -199.050413
where:
bonds (distance) C4'-P energy: -40.907
bonds (distance) P-C4' energy: -36.717
flat angles C4'-P-C4' energy: -49.739
flat angles P-C4'-P energy: -31.107
tors. eta vs tors. theta energy: -40.579
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: 8
=====================================
Write number: 449
Temperature: 1.221429
Total energy: -528.748853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.748853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.432240 (E_RNA)
where:
Base-Base interactions energy: -347.792
where: short stacking energy: -163.747
Base-Backbone interact. energy: -0.130
local terms energy: -182.509678
where:
bonds (distance) C4'-P energy: -37.887
bonds (distance) P-C4' energy: -45.530
flat angles C4'-P-C4' energy: -35.753
flat angles P-C4'-P energy: -23.926
tors. eta vs tors. theta energy: -39.413
Dist. restrs. and SS energy: 1.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 449
Temperature: 1.285714
Total energy: -588.433498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.433498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.551848 (E_RNA)
where:
Base-Base interactions energy: -400.214
where: short stacking energy: -176.453
Base-Backbone interact. energy: -0.357
local terms energy: -188.980908
where:
bonds (distance) C4'-P energy: -38.323
bonds (distance) P-C4' energy: -38.281
flat angles C4'-P-C4' energy: -40.366
flat angles P-C4'-P energy: -25.346
tors. eta vs tors. theta energy: -46.664
Dist. restrs. and SS energy: 1.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 449
Temperature: 1.350000
Total energy: -536.968520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.968520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.613114 (E_RNA)
where:
Base-Base interactions energy: -380.576
where: short stacking energy: -145.641
Base-Backbone interact. energy: 0.200
local terms energy: -157.236948
where:
bonds (distance) C4'-P energy: -30.335
bonds (distance) P-C4' energy: -30.929
flat angles C4'-P-C4' energy: -35.389
flat angles P-C4'-P energy: -29.950
tors. eta vs tors. theta energy: -30.634
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: 1, replica: 3
=====================================
Write number: 450
Temperature: 0.900000
Total energy: -803.474009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.474009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.477069 (E_RNA)
where:
Base-Base interactions energy: -561.360
where: short stacking energy: -240.943
Base-Backbone interact. energy: -2.438
local terms energy: -241.679114
where:
bonds (distance) C4'-P energy: -39.204
bonds (distance) P-C4' energy: -47.629
flat angles C4'-P-C4' energy: -57.475
flat angles P-C4'-P energy: -34.537
tors. eta vs tors. theta energy: -62.834
Dist. restrs. and SS energy: 2.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 450
Temperature: 0.964286
Total energy: -817.426330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.426330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.492965 (E_RNA)
where:
Base-Base interactions energy: -581.636
where: short stacking energy: -243.336
Base-Backbone interact. energy: 1.726
local terms energy: -239.582908
where:
bonds (distance) C4'-P energy: -40.119
bonds (distance) P-C4' energy: -51.941
flat angles C4'-P-C4' energy: -53.425
flat angles P-C4'-P energy: -28.856
tors. eta vs tors. theta energy: -65.242
Dist. restrs. and SS energy: 2.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 450
Temperature: 1.028571
Total energy: -748.375707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.375707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -751.050078 (E_RNA)
where:
Base-Base interactions energy: -515.951
where: short stacking energy: -223.507
Base-Backbone interact. energy: -1.930
local terms energy: -233.169155
where:
bonds (distance) C4'-P energy: -46.616
bonds (distance) P-C4' energy: -49.060
flat angles C4'-P-C4' energy: -51.743
flat angles P-C4'-P energy: -25.764
tors. eta vs tors. theta energy: -59.986
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: 4, replica: 7
=====================================
Write number: 450
Temperature: 1.092857
Total energy: -671.442067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.442067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.981402 (E_RNA)
where:
Base-Base interactions energy: -457.828
where: short stacking energy: -221.525
Base-Backbone interact. energy: -0.862
local terms energy: -213.291368
where:
bonds (distance) C4'-P energy: -43.250
bonds (distance) P-C4' energy: -42.826
flat angles C4'-P-C4' energy: -44.093
flat angles P-C4'-P energy: -33.863
tors. eta vs tors. theta energy: -49.259
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: 5, replica: 6
=====================================
Write number: 450
Temperature: 1.157143
Total energy: -636.884650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.884650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.296880 (E_RNA)
where:
Base-Base interactions energy: -433.340
where: short stacking energy: -175.573
Base-Backbone interact. energy: -1.782
local terms energy: -203.174983
where:
bonds (distance) C4'-P energy: -33.772
bonds (distance) P-C4' energy: -42.661
flat angles C4'-P-C4' energy: -50.721
flat angles P-C4'-P energy: -30.485
tors. eta vs tors. theta energy: -45.537
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: 6, replica: 8
=====================================
Write number: 450
Temperature: 1.221429
Total energy: -528.810709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.810709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.551667 (E_RNA)
where:
Base-Base interactions energy: -355.058
where: short stacking energy: -156.049
Base-Backbone interact. energy: 0.355
local terms energy: -175.848771
where:
bonds (distance) C4'-P energy: -40.734
bonds (distance) P-C4' energy: -36.388
flat angles C4'-P-C4' energy: -39.617
flat angles P-C4'-P energy: -25.648
tors. eta vs tors. theta energy: -33.462
Dist. restrs. and SS energy: 1.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 450
Temperature: 1.285714
Total energy: -601.119598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.119598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.899619 (E_RNA)
where:
Base-Base interactions energy: -409.634
where: short stacking energy: -184.037
Base-Backbone interact. energy: -0.415
local terms energy: -191.850411
where:
bonds (distance) C4'-P energy: -39.962
bonds (distance) P-C4' energy: -44.209
flat angles C4'-P-C4' energy: -39.707
flat angles P-C4'-P energy: -25.596
tors. eta vs tors. theta energy: -42.376
Dist. restrs. and SS energy: 0.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 450
Temperature: 1.350000
Total energy: -532.623844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.623844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.699800 (E_RNA)
where:
Base-Base interactions energy: -369.424
where: short stacking energy: -150.068
Base-Backbone interact. energy: -0.663
local terms energy: -164.612169
where:
bonds (distance) C4'-P energy: -34.742
bonds (distance) P-C4' energy: -45.177
flat angles C4'-P-C4' energy: -35.347
flat angles P-C4'-P energy: -19.881
tors. eta vs tors. theta energy: -29.466
Dist. restrs. and SS energy: 2.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 451
Temperature: 0.900000
Total energy: -802.603226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.603226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.115742 (E_RNA)
where:
Base-Base interactions energy: -557.289
where: short stacking energy: -238.211
Base-Backbone interact. energy: -2.747
local terms energy: -245.079408
where:
bonds (distance) C4'-P energy: -45.545
bonds (distance) P-C4' energy: -50.221
flat angles C4'-P-C4' energy: -49.237
flat angles P-C4'-P energy: -39.711
tors. eta vs tors. theta energy: -60.365
Dist. restrs. and SS energy: 2.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 451
Temperature: 0.964286
Total energy: -803.371529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.371529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.762105 (E_RNA)
where:
Base-Base interactions energy: -570.903
where: short stacking energy: -237.851
Base-Backbone interact. energy: 1.928
local terms energy: -235.787210
where:
bonds (distance) C4'-P energy: -47.986
bonds (distance) P-C4' energy: -48.039
flat angles C4'-P-C4' energy: -47.223
flat angles P-C4'-P energy: -29.641
tors. eta vs tors. theta energy: -62.898
Dist. restrs. and SS energy: 1.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 451
Temperature: 1.028571
Total energy: -731.058770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.058770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -734.191813 (E_RNA)
where:
Base-Base interactions energy: -500.614
where: short stacking energy: -201.190
Base-Backbone interact. energy: -1.462
local terms energy: -232.116315
where:
bonds (distance) C4'-P energy: -38.424
bonds (distance) P-C4' energy: -49.526
flat angles C4'-P-C4' energy: -47.973
flat angles P-C4'-P energy: -40.159
tors. eta vs tors. theta energy: -56.035
Dist. restrs. and SS energy: 3.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 451
Temperature: 1.092857
Total energy: -689.279584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.279584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.542265 (E_RNA)
where:
Base-Base interactions energy: -486.288
where: short stacking energy: -226.096
Base-Backbone interact. energy: 4.309
local terms energy: -207.563945
where:
bonds (distance) C4'-P energy: -42.640
bonds (distance) P-C4' energy: -22.302
flat angles C4'-P-C4' energy: -54.835
flat angles P-C4'-P energy: -31.603
tors. eta vs tors. theta energy: -56.184
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: 451
Temperature: 1.157143
Total energy: -603.208780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.208780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.158309 (E_RNA)
where:
Base-Base interactions energy: -419.679
where: short stacking energy: -176.165
Base-Backbone interact. energy: -0.432
local terms energy: -184.047349
where:
bonds (distance) C4'-P energy: -30.151
bonds (distance) P-C4' energy: -28.712
flat angles C4'-P-C4' energy: -52.626
flat angles P-C4'-P energy: -31.307
tors. eta vs tors. theta energy: -41.251
Dist. restrs. and SS energy: 0.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 451
Temperature: 1.221429
Total energy: -544.390951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.390951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.871021 (E_RNA)
where:
Base-Base interactions energy: -375.144
where: short stacking energy: -153.889
Base-Backbone interact. energy: -1.441
local terms energy: -169.285836
where:
bonds (distance) C4'-P energy: -39.728
bonds (distance) P-C4' energy: -30.450
flat angles C4'-P-C4' energy: -40.867
flat angles P-C4'-P energy: -29.364
tors. eta vs tors. theta energy: -28.876
Dist. restrs. and SS energy: 1.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 451
Temperature: 1.285714
Total energy: -570.107342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.107342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.847004 (E_RNA)
where:
Base-Base interactions energy: -369.255
where: short stacking energy: -161.165
Base-Backbone interact. energy: 2.110
local terms energy: -203.701993
where:
bonds (distance) C4'-P energy: -48.109
bonds (distance) P-C4' energy: -37.502
flat angles C4'-P-C4' energy: -49.380
flat angles P-C4'-P energy: -27.298
tors. eta vs tors. theta energy: -41.412
Dist. restrs. and SS energy: 0.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 451
Temperature: 1.350000
Total energy: -540.922117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.922117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.309911 (E_RNA)
where:
Base-Base interactions energy: -384.402
where: short stacking energy: -164.162
Base-Backbone interact. energy: -0.727
local terms energy: -158.181112
where:
bonds (distance) C4'-P energy: -32.950
bonds (distance) P-C4' energy: -34.293
flat angles C4'-P-C4' energy: -33.762
flat angles P-C4'-P energy: -23.837
tors. eta vs tors. theta energy: -33.340
Dist. restrs. and SS energy: 2.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 452
Temperature: 0.900000
Total energy: -822.806732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.806732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.655331 (E_RNA)
where:
Base-Base interactions energy: -596.693
where: short stacking energy: -247.239
Base-Backbone interact. energy: 1.153
local terms energy: -228.115267
where:
bonds (distance) C4'-P energy: -33.741
bonds (distance) P-C4' energy: -43.437
flat angles C4'-P-C4' energy: -50.139
flat angles P-C4'-P energy: -36.787
tors. eta vs tors. theta energy: -64.011
Dist. restrs. and SS energy: 0.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 452
Temperature: 0.964286
Total energy: -773.930924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.930924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.074541 (E_RNA)
where:
Base-Base interactions energy: -540.545
where: short stacking energy: -241.749
Base-Backbone interact. energy: -0.116
local terms energy: -235.413775
where:
bonds (distance) C4'-P energy: -42.085
bonds (distance) P-C4' energy: -47.460
flat angles C4'-P-C4' energy: -53.434
flat angles P-C4'-P energy: -33.751
tors. eta vs tors. theta energy: -58.684
Dist. restrs. and SS energy: 2.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 452
Temperature: 1.028571
Total energy: -755.524182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.524182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.879862 (E_RNA)
where:
Base-Base interactions energy: -517.665
where: short stacking energy: -221.994
Base-Backbone interact. energy: -0.493
local terms energy: -242.721279
where:
bonds (distance) C4'-P energy: -49.506
bonds (distance) P-C4' energy: -46.754
flat angles C4'-P-C4' energy: -51.052
flat angles P-C4'-P energy: -37.422
tors. eta vs tors. theta energy: -57.987
Dist. restrs. and SS energy: 5.356 (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: 7
=====================================
Write number: 452
Temperature: 1.092857
Total energy: -692.264176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.264176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.066614 (E_RNA)
where:
Base-Base interactions energy: -480.600
where: short stacking energy: -224.767
Base-Backbone interact. energy: -0.639
local terms energy: -211.827971
where:
bonds (distance) C4'-P energy: -36.915
bonds (distance) P-C4' energy: -40.795
flat angles C4'-P-C4' energy: -51.348
flat angles P-C4'-P energy: -25.433
tors. eta vs tors. theta energy: -57.337
Dist. restrs. and SS energy: 0.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 452
Temperature: 1.157143
Total energy: -615.968028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.968028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.716567 (E_RNA)
where:
Base-Base interactions energy: -414.886
where: short stacking energy: -172.373
Base-Backbone interact. energy: -3.585
local terms energy: -199.246038
where:
bonds (distance) C4'-P energy: -40.270
bonds (distance) P-C4' energy: -48.804
flat angles C4'-P-C4' energy: -43.193
flat angles P-C4'-P energy: -30.861
tors. eta vs tors. theta energy: -36.118
Dist. restrs. and SS energy: 1.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 452
Temperature: 1.221429
Total energy: -541.729358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.729358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.865471 (E_RNA)
where:
Base-Base interactions energy: -349.989
where: short stacking energy: -152.666
Base-Backbone interact. energy: 0.342
local terms energy: -195.218108
where:
bonds (distance) C4'-P energy: -45.923
bonds (distance) P-C4' energy: -40.374
flat angles C4'-P-C4' energy: -42.657
flat angles P-C4'-P energy: -33.292
tors. eta vs tors. theta energy: -32.972
Dist. restrs. and SS energy: 3.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 452
Temperature: 1.285714
Total energy: -569.613956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.613956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.454988 (E_RNA)
where:
Base-Base interactions energy: -392.805
where: short stacking energy: -168.872
Base-Backbone interact. energy: -0.463
local terms energy: -178.187071
where:
bonds (distance) C4'-P energy: -40.245
bonds (distance) P-C4' energy: -33.519
flat angles C4'-P-C4' energy: -45.698
flat angles P-C4'-P energy: -25.768
tors. eta vs tors. theta energy: -32.956
Dist. restrs. and SS energy: 1.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 452
Temperature: 1.350000
Total energy: -555.263311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.263311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.813449 (E_RNA)
where:
Base-Base interactions energy: -377.836
where: short stacking energy: -161.271
Base-Backbone interact. energy: -0.427
local terms energy: -177.550651
where:
bonds (distance) C4'-P energy: -41.147
bonds (distance) P-C4' energy: -40.213
flat angles C4'-P-C4' energy: -28.568
flat angles P-C4'-P energy: -31.432
tors. eta vs tors. theta energy: -36.191
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: 4
=====================================
Write number: 453
Temperature: 0.900000
Total energy: -833.048296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.048296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.508335 (E_RNA)
where:
Base-Base interactions energy: -599.849
where: short stacking energy: -253.770
Base-Backbone interact. energy: -0.347
local terms energy: -234.312211
where:
bonds (distance) C4'-P energy: -40.441
bonds (distance) P-C4' energy: -44.314
flat angles C4'-P-C4' energy: -49.009
flat angles P-C4'-P energy: -37.025
tors. eta vs tors. theta energy: -63.523
Dist. restrs. and SS energy: 1.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 453
Temperature: 0.964286
Total energy: -762.196959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.196959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.225000 (E_RNA)
where:
Base-Base interactions energy: -536.797
where: short stacking energy: -218.791
Base-Backbone interact. energy: -0.202
local terms energy: -227.226312
where:
bonds (distance) C4'-P energy: -43.063
bonds (distance) P-C4' energy: -45.537
flat angles C4'-P-C4' energy: -53.476
flat angles P-C4'-P energy: -32.438
tors. eta vs tors. theta energy: -52.712
Dist. restrs. and SS energy: 2.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 453
Temperature: 1.028571
Total energy: -714.714211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.714211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.535095 (E_RNA)
where:
Base-Base interactions energy: -497.465
where: short stacking energy: -213.773
Base-Backbone interact. energy: -0.222
local terms energy: -218.848188
where:
bonds (distance) C4'-P energy: -34.864
bonds (distance) P-C4' energy: -42.880
flat angles C4'-P-C4' energy: -49.135
flat angles P-C4'-P energy: -36.965
tors. eta vs tors. theta energy: -55.005
Dist. restrs. and SS energy: 1.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 453
Temperature: 1.092857
Total energy: -688.478227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.478227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.050541 (E_RNA)
where:
Base-Base interactions energy: -457.090
where: short stacking energy: -203.691
Base-Backbone interact. energy: -0.895
local terms energy: -231.066254
where:
bonds (distance) C4'-P energy: -41.754
bonds (distance) P-C4' energy: -44.251
flat angles C4'-P-C4' energy: -57.262
flat angles P-C4'-P energy: -28.938
tors. eta vs tors. theta energy: -58.863
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: 5, replica: 6
=====================================
Write number: 453
Temperature: 1.157143
Total energy: -600.304152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.304152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.761169 (E_RNA)
where:
Base-Base interactions energy: -423.102
where: short stacking energy: -175.971
Base-Backbone interact. energy: 1.227
local terms energy: -179.887091
where:
bonds (distance) C4'-P energy: -36.804
bonds (distance) P-C4' energy: -42.649
flat angles C4'-P-C4' energy: -44.082
flat angles P-C4'-P energy: -20.058
tors. eta vs tors. theta energy: -36.295
Dist. restrs. and SS energy: 1.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 453
Temperature: 1.221429
Total energy: -576.553549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.553549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.902120 (E_RNA)
where:
Base-Base interactions energy: -375.621
where: short stacking energy: -155.773
Base-Backbone interact. energy: 0.128
local terms energy: -202.409275
where:
bonds (distance) C4'-P energy: -40.575
bonds (distance) P-C4' energy: -48.429
flat angles C4'-P-C4' energy: -47.307
flat angles P-C4'-P energy: -30.754
tors. eta vs tors. theta energy: -35.344
Dist. restrs. and SS energy: 1.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 453
Temperature: 1.285714
Total energy: -501.465646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.465646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.008568 (E_RNA)
where:
Base-Base interactions energy: -319.562
where: short stacking energy: -147.773
Base-Backbone interact. energy: -1.376
local terms energy: -182.070729
where:
bonds (distance) C4'-P energy: -37.328
bonds (distance) P-C4' energy: -46.345
flat angles C4'-P-C4' energy: -35.725
flat angles P-C4'-P energy: -27.914
tors. eta vs tors. theta energy: -34.758
Dist. restrs. and SS energy: 1.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 453
Temperature: 1.350000
Total energy: -582.247867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.247867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.116755 (E_RNA)
where:
Base-Base interactions energy: -408.084
where: short stacking energy: -172.118
Base-Backbone interact. energy: -0.334
local terms energy: -174.699188
where:
bonds (distance) C4'-P energy: -30.334
bonds (distance) P-C4' energy: -36.287
flat angles C4'-P-C4' energy: -38.730
flat angles P-C4'-P energy: -23.308
tors. eta vs tors. theta energy: -46.041
Dist. restrs. and SS energy: 0.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 454
Temperature: 0.900000
Total energy: -826.376251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.376251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.308729 (E_RNA)
where:
Base-Base interactions energy: -579.865
where: short stacking energy: -241.665
Base-Backbone interact. energy: 0.990
local terms energy: -249.433694
where:
bonds (distance) C4'-P energy: -41.025
bonds (distance) P-C4' energy: -46.750
flat angles C4'-P-C4' energy: -52.095
flat angles P-C4'-P energy: -39.062
tors. eta vs tors. theta energy: -70.501
Dist. restrs. and SS energy: 1.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 454
Temperature: 0.964286
Total energy: -787.863806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.863806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.615392 (E_RNA)
where:
Base-Base interactions energy: -551.815
where: short stacking energy: -229.860
Base-Backbone interact. energy: -2.439
local terms energy: -236.362004
where:
bonds (distance) C4'-P energy: -39.198
bonds (distance) P-C4' energy: -47.681
flat angles C4'-P-C4' energy: -50.430
flat angles P-C4'-P energy: -36.983
tors. eta vs tors. theta energy: -62.070
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: 3, replica: 5
=====================================
Write number: 454
Temperature: 1.028571
Total energy: -728.776104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.776104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.065867 (E_RNA)
where:
Base-Base interactions energy: -507.528
where: short stacking energy: -223.799
Base-Backbone interact. energy: -0.369
local terms energy: -222.169344
where:
bonds (distance) C4'-P energy: -47.751
bonds (distance) P-C4' energy: -42.142
flat angles C4'-P-C4' energy: -45.730
flat angles P-C4'-P energy: -29.652
tors. eta vs tors. theta energy: -56.894
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: 4, replica: 7
=====================================
Write number: 454
Temperature: 1.092857
Total energy: -680.034033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.034033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.520315 (E_RNA)
where:
Base-Base interactions energy: -468.038
where: short stacking energy: -216.990
Base-Backbone interact. energy: -1.149
local terms energy: -211.332992
where:
bonds (distance) C4'-P energy: -41.966
bonds (distance) P-C4' energy: -40.847
flat angles C4'-P-C4' energy: -46.169
flat angles P-C4'-P energy: -28.366
tors. eta vs tors. theta energy: -53.985
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: 2
=====================================
Write number: 454
Temperature: 1.157143
Total energy: -598.140308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.140308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.374009 (E_RNA)
where:
Base-Base interactions energy: -413.718
where: short stacking energy: -177.955
Base-Backbone interact. energy: -1.432
local terms energy: -184.223921
where:
bonds (distance) C4'-P energy: -35.047
bonds (distance) P-C4' energy: -36.403
flat angles C4'-P-C4' energy: -44.419
flat angles P-C4'-P energy: -25.966
tors. eta vs tors. theta energy: -42.389
Dist. restrs. and SS energy: 1.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 454
Temperature: 1.221429
Total energy: -611.791167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.791167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.522966 (E_RNA)
where:
Base-Base interactions energy: -419.168
where: short stacking energy: -169.618
Base-Backbone interact. energy: -1.913
local terms energy: -191.441141
where:
bonds (distance) C4'-P energy: -39.513
bonds (distance) P-C4' energy: -41.283
flat angles C4'-P-C4' energy: -39.248
flat angles P-C4'-P energy: -31.199
tors. eta vs tors. theta energy: -40.198
Dist. restrs. and SS energy: 0.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 454
Temperature: 1.285714
Total energy: -574.457961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.457961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.851996 (E_RNA)
where:
Base-Base interactions energy: -381.697
where: short stacking energy: -167.860
Base-Backbone interact. energy: -1.201
local terms energy: -192.954533
where:
bonds (distance) C4'-P energy: -41.533
bonds (distance) P-C4' energy: -39.643
flat angles C4'-P-C4' energy: -39.061
flat angles P-C4'-P energy: -29.012
tors. eta vs tors. theta energy: -43.706
Dist. restrs. and SS energy: 1.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 454
Temperature: 1.350000
Total energy: -501.014658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.014658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.470365 (E_RNA)
where:
Base-Base interactions energy: -340.394
where: short stacking energy: -151.557
Base-Backbone interact. energy: 1.394
local terms energy: -164.470584
where:
bonds (distance) C4'-P energy: -46.520
bonds (distance) P-C4' energy: -18.454
flat angles C4'-P-C4' energy: -37.058
flat angles P-C4'-P energy: -29.731
tors. eta vs tors. theta energy: -32.708
Dist. restrs. and SS energy: 2.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 455
Temperature: 0.900000
Total energy: -818.183384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.183384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.365452 (E_RNA)
where:
Base-Base interactions energy: -575.807
where: short stacking energy: -247.104
Base-Backbone interact. energy: 0.035
local terms energy: -243.592914
where:
bonds (distance) C4'-P energy: -45.220
bonds (distance) P-C4' energy: -50.134
flat angles C4'-P-C4' energy: -47.413
flat angles P-C4'-P energy: -34.518
tors. eta vs tors. theta energy: -66.308
Dist. restrs. and SS energy: 1.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 455
Temperature: 0.964286
Total energy: -776.464554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.464554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.041136 (E_RNA)
where:
Base-Base interactions energy: -546.909
where: short stacking energy: -231.198
Base-Backbone interact. energy: 0.267
local terms energy: -232.399363
where:
bonds (distance) C4'-P energy: -45.802
bonds (distance) P-C4' energy: -41.042
flat angles C4'-P-C4' energy: -53.940
flat angles P-C4'-P energy: -32.303
tors. eta vs tors. theta energy: -59.312
Dist. restrs. and SS energy: 2.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 455
Temperature: 1.028571
Total energy: -726.518949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.518949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.869969 (E_RNA)
where:
Base-Base interactions energy: -504.858
where: short stacking energy: -224.877
Base-Backbone interact. energy: -0.489
local terms energy: -222.523156
where:
bonds (distance) C4'-P energy: -41.994
bonds (distance) P-C4' energy: -47.526
flat angles C4'-P-C4' energy: -49.498
flat angles P-C4'-P energy: -31.914
tors. eta vs tors. theta energy: -51.592
Dist. restrs. and SS energy: 1.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 455
Temperature: 1.092857
Total energy: -701.235461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.235461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.416930 (E_RNA)
where:
Base-Base interactions energy: -482.154
where: short stacking energy: -221.535
Base-Backbone interact. energy: -0.299
local terms energy: -219.964165
where:
bonds (distance) C4'-P energy: -38.421
bonds (distance) P-C4' energy: -40.979
flat angles C4'-P-C4' energy: -51.344
flat angles P-C4'-P energy: -29.136
tors. eta vs tors. theta energy: -60.084
Dist. restrs. and SS energy: 1.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 455
Temperature: 1.157143
Total energy: -621.426070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.426070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.299094 (E_RNA)
where:
Base-Base interactions energy: -430.113
where: short stacking energy: -181.637
Base-Backbone interact. energy: 0.223
local terms energy: -192.409547
where:
bonds (distance) C4'-P energy: -34.739
bonds (distance) P-C4' energy: -40.501
flat angles C4'-P-C4' energy: -48.998
flat angles P-C4'-P energy: -29.136
tors. eta vs tors. theta energy: -39.036
Dist. restrs. and SS energy: 0.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 455
Temperature: 1.221429
Total energy: -635.793793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.793793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.072518 (E_RNA)
where:
Base-Base interactions energy: -423.341
where: short stacking energy: -173.814
Base-Backbone interact. energy: -0.453
local terms energy: -213.278367
where:
bonds (distance) C4'-P energy: -38.095
bonds (distance) P-C4' energy: -48.553
flat angles C4'-P-C4' energy: -47.034
flat angles P-C4'-P energy: -30.629
tors. eta vs tors. theta energy: -48.968
Dist. restrs. and SS energy: 1.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 455
Temperature: 1.285714
Total energy: -569.230604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.230604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.783793 (E_RNA)
where:
Base-Base interactions energy: -396.561
where: short stacking energy: -162.467
Base-Backbone interact. energy: -0.478
local terms energy: -173.745406
where:
bonds (distance) C4'-P energy: -35.218
bonds (distance) P-C4' energy: -35.492
flat angles C4'-P-C4' energy: -44.102
flat angles P-C4'-P energy: -24.798
tors. eta vs tors. theta energy: -34.136
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: 8, replica: 8
=====================================
Write number: 455
Temperature: 1.350000
Total energy: -514.594908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.594908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.629845 (E_RNA)
where:
Base-Base interactions energy: -350.477
where: short stacking energy: -154.587
Base-Backbone interact. energy: -1.224
local terms energy: -166.929659
where:
bonds (distance) C4'-P energy: -31.293
bonds (distance) P-C4' energy: -36.591
flat angles C4'-P-C4' energy: -35.637
flat angles P-C4'-P energy: -32.044
tors. eta vs tors. theta energy: -31.364
Dist. restrs. and SS energy: 4.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 456
Temperature: 0.900000
Total energy: -826.549645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.549645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.506959 (E_RNA)
where:
Base-Base interactions energy: -576.968
where: short stacking energy: -241.078
Base-Backbone interact. energy: -2.288
local terms energy: -249.250637
where:
bonds (distance) C4'-P energy: -48.285
bonds (distance) P-C4' energy: -46.232
flat angles C4'-P-C4' energy: -52.852
flat angles P-C4'-P energy: -38.027
tors. eta vs tors. theta energy: -63.854
Dist. restrs. and SS energy: 1.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 456
Temperature: 0.964286
Total energy: -806.967042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.967042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.074761 (E_RNA)
where:
Base-Base interactions energy: -561.311
where: short stacking energy: -236.868
Base-Backbone interact. energy: -3.918
local terms energy: -243.846450
where:
bonds (distance) C4'-P energy: -48.823
bonds (distance) P-C4' energy: -46.016
flat angles C4'-P-C4' energy: -53.873
flat angles P-C4'-P energy: -35.758
tors. eta vs tors. theta energy: -59.376
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: 3, replica: 5
=====================================
Write number: 456
Temperature: 1.028571
Total energy: -711.931725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.931725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.059424 (E_RNA)
where:
Base-Base interactions energy: -496.919
where: short stacking energy: -232.183
Base-Backbone interact. energy: -1.171
local terms energy: -215.968577
where:
bonds (distance) C4'-P energy: -40.353
bonds (distance) P-C4' energy: -42.611
flat angles C4'-P-C4' energy: -51.702
flat angles P-C4'-P energy: -24.474
tors. eta vs tors. theta energy: -56.829
Dist. restrs. and SS energy: 2.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 456
Temperature: 1.092857
Total energy: -691.383496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.383496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.223200 (E_RNA)
where:
Base-Base interactions energy: -466.472
where: short stacking energy: -221.832
Base-Backbone interact. energy: -0.819
local terms energy: -225.932247
where:
bonds (distance) C4'-P energy: -46.777
bonds (distance) P-C4' energy: -47.196
flat angles C4'-P-C4' energy: -48.631
flat angles P-C4'-P energy: -30.312
tors. eta vs tors. theta energy: -53.016
Dist. restrs. and SS energy: 1.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 456
Temperature: 1.157143
Total energy: -645.658159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.658159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.266526 (E_RNA)
where:
Base-Base interactions energy: -446.885
where: short stacking energy: -195.644
Base-Backbone interact. energy: -0.772
local terms energy: -199.609502
where:
bonds (distance) C4'-P energy: -45.007
bonds (distance) P-C4' energy: -34.014
flat angles C4'-P-C4' energy: -37.477
flat angles P-C4'-P energy: -31.098
tors. eta vs tors. theta energy: -52.013
Dist. restrs. and SS energy: 1.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 456
Temperature: 1.221429
Total energy: -587.008999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.008999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.320032 (E_RNA)
where:
Base-Base interactions energy: -393.007
where: short stacking energy: -172.916
Base-Backbone interact. energy: -1.402
local terms energy: -193.910920
where:
bonds (distance) C4'-P energy: -35.166
bonds (distance) P-C4' energy: -37.895
flat angles C4'-P-C4' energy: -48.003
flat angles P-C4'-P energy: -27.184
tors. eta vs tors. theta energy: -45.663
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: 7, replica: 8
=====================================
Write number: 456
Temperature: 1.285714
Total energy: -501.037510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.037510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.176774 (E_RNA)
where:
Base-Base interactions energy: -328.785
where: short stacking energy: -145.109
Base-Backbone interact. energy: -2.162
local terms energy: -172.228854
where:
bonds (distance) C4'-P energy: -32.753
bonds (distance) P-C4' energy: -42.125
flat angles C4'-P-C4' energy: -33.609
flat angles P-C4'-P energy: -34.954
tors. eta vs tors. theta energy: -28.788
Dist. restrs. and SS energy: 2.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 456
Temperature: 1.350000
Total energy: -537.584710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.584710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.285941 (E_RNA)
where:
Base-Base interactions energy: -373.164
where: short stacking energy: -162.084
Base-Backbone interact. energy: -0.445
local terms energy: -164.677440
where:
bonds (distance) C4'-P energy: -30.616
bonds (distance) P-C4' energy: -40.546
flat angles C4'-P-C4' energy: -41.621
flat angles P-C4'-P energy: -14.308
tors. eta vs tors. theta energy: -37.586
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: 1, replica: 4
=====================================
Write number: 457
Temperature: 0.900000
Total energy: -830.982745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.982745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.197478 (E_RNA)
where:
Base-Base interactions energy: -578.606
where: short stacking energy: -245.150
Base-Backbone interact. energy: -2.119
local terms energy: -251.472140
where:
bonds (distance) C4'-P energy: -48.271
bonds (distance) P-C4' energy: -49.629
flat angles C4'-P-C4' energy: -52.455
flat angles P-C4'-P energy: -30.476
tors. eta vs tors. theta energy: -70.642
Dist. restrs. and SS energy: 1.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 457
Temperature: 0.964286
Total energy: -779.052716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.052716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.301957 (E_RNA)
where:
Base-Base interactions energy: -549.010
where: short stacking energy: -228.154
Base-Backbone interact. energy: -0.180
local terms energy: -233.112677
where:
bonds (distance) C4'-P energy: -41.878
bonds (distance) P-C4' energy: -36.132
flat angles C4'-P-C4' energy: -48.666
flat angles P-C4'-P energy: -42.902
tors. eta vs tors. theta energy: -63.534
Dist. restrs. and SS energy: 3.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 457
Temperature: 1.028571
Total energy: -720.002174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.002174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.046877 (E_RNA)
where:
Base-Base interactions energy: -508.078
where: short stacking energy: -214.115
Base-Backbone interact. energy: -0.412
local terms energy: -213.556433
where:
bonds (distance) C4'-P energy: -41.569
bonds (distance) P-C4' energy: -40.295
flat angles C4'-P-C4' energy: -45.972
flat angles P-C4'-P energy: -28.529
tors. eta vs tors. theta energy: -57.190
Dist. restrs. and SS energy: 2.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 457
Temperature: 1.092857
Total energy: -653.176670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.176670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.997824 (E_RNA)
where:
Base-Base interactions energy: -452.606
where: short stacking energy: -210.714
Base-Backbone interact. energy: -0.418
local terms energy: -200.973505
where:
bonds (distance) C4'-P energy: -36.369
bonds (distance) P-C4' energy: -43.898
flat angles C4'-P-C4' energy: -38.166
flat angles P-C4'-P energy: -33.046
tors. eta vs tors. theta energy: -49.494
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: 5, replica: 7
=====================================
Write number: 457
Temperature: 1.157143
Total energy: -653.163427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.163427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.633858 (E_RNA)
where:
Base-Base interactions energy: -448.602
where: short stacking energy: -190.715
Base-Backbone interact. energy: -1.082
local terms energy: -203.949462
where:
bonds (distance) C4'-P energy: -40.356
bonds (distance) P-C4' energy: -41.775
flat angles C4'-P-C4' energy: -48.484
flat angles P-C4'-P energy: -22.025
tors. eta vs tors. theta energy: -51.309
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: 6, replica: 2
=====================================
Write number: 457
Temperature: 1.221429
Total energy: -594.588245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.588245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.717174 (E_RNA)
where:
Base-Base interactions energy: -396.167
where: short stacking energy: -186.549
Base-Backbone interact. energy: 0.966
local terms energy: -199.515917
where:
bonds (distance) C4'-P energy: -46.176
bonds (distance) P-C4' energy: -38.344
flat angles C4'-P-C4' energy: -39.602
flat angles P-C4'-P energy: -22.503
tors. eta vs tors. theta energy: -52.892
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: 8
=====================================
Write number: 457
Temperature: 1.285714
Total energy: -491.208575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.208575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.092466 (E_RNA)
where:
Base-Base interactions energy: -319.599
where: short stacking energy: -137.600
Base-Backbone interact. energy: 1.211
local terms energy: -178.704353
where:
bonds (distance) C4'-P energy: -40.413
bonds (distance) P-C4' energy: -39.551
flat angles C4'-P-C4' energy: -42.549
flat angles P-C4'-P energy: -33.503
tors. eta vs tors. theta energy: -22.688
Dist. restrs. and SS energy: 5.884 (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: 6
=====================================
Write number: 457
Temperature: 1.350000
Total energy: -535.903743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.903743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.155325 (E_RNA)
where:
Base-Base interactions energy: -376.253
where: short stacking energy: -153.580
Base-Backbone interact. energy: -0.282
local terms energy: -160.619745
where:
bonds (distance) C4'-P energy: -29.669
bonds (distance) P-C4' energy: -37.185
flat angles C4'-P-C4' energy: -38.464
flat angles P-C4'-P energy: -23.380
tors. eta vs tors. theta energy: -31.921
Dist. restrs. and SS energy: 1.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 458
Temperature: 0.900000
Total energy: -817.317460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.317460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.303114 (E_RNA)
where:
Base-Base interactions energy: -576.612
where: short stacking energy: -246.307
Base-Backbone interact. energy: -0.938
local terms energy: -241.752840
where:
bonds (distance) C4'-P energy: -44.675
bonds (distance) P-C4' energy: -42.113
flat angles C4'-P-C4' energy: -51.609
flat angles P-C4'-P energy: -38.130
tors. eta vs tors. theta energy: -65.226
Dist. restrs. and SS energy: 1.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 458
Temperature: 0.964286
Total energy: -781.817041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.817041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.373834 (E_RNA)
where:
Base-Base interactions energy: -541.282
where: short stacking energy: -234.799
Base-Backbone interact. energy: -1.274
local terms energy: -241.817833
where:
bonds (distance) C4'-P energy: -41.915
bonds (distance) P-C4' energy: -52.315
flat angles C4'-P-C4' energy: -51.255
flat angles P-C4'-P energy: -37.454
tors. eta vs tors. theta energy: -58.880
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: 3, replica: 5
=====================================
Write number: 458
Temperature: 1.028571
Total energy: -728.177348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.177348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.874671 (E_RNA)
where:
Base-Base interactions energy: -515.757
where: short stacking energy: -209.582
Base-Backbone interact. energy: -0.914
local terms energy: -213.202850
where:
bonds (distance) C4'-P energy: -40.362
bonds (distance) P-C4' energy: -33.672
flat angles C4'-P-C4' energy: -51.814
flat angles P-C4'-P energy: -33.787
tors. eta vs tors. theta energy: -53.568
Dist. restrs. and SS energy: 1.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 458
Temperature: 1.092857
Total energy: -655.736732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.736732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.287614 (E_RNA)
where:
Base-Base interactions energy: -443.359
where: short stacking energy: -182.952
Base-Backbone interact. energy: -1.330
local terms energy: -211.598466
where:
bonds (distance) C4'-P energy: -37.417
bonds (distance) P-C4' energy: -42.409
flat angles C4'-P-C4' energy: -46.674
flat angles P-C4'-P energy: -40.159
tors. eta vs tors. theta energy: -44.939
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: 5, replica: 7
=====================================
Write number: 458
Temperature: 1.157143
Total energy: -636.973436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.973436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.824450 (E_RNA)
where:
Base-Base interactions energy: -428.368
where: short stacking energy: -195.217
Base-Backbone interact. energy: -0.431
local terms energy: -209.025515
where:
bonds (distance) C4'-P energy: -45.895
bonds (distance) P-C4' energy: -41.081
flat angles C4'-P-C4' energy: -41.868
flat angles P-C4'-P energy: -28.624
tors. eta vs tors. theta energy: -51.557
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: 2
=====================================
Write number: 458
Temperature: 1.221429
Total energy: -617.162128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.162128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.493605 (E_RNA)
where:
Base-Base interactions energy: -411.952
where: short stacking energy: -174.450
Base-Backbone interact. energy: -0.133
local terms energy: -205.408925
where:
bonds (distance) C4'-P energy: -40.181
bonds (distance) P-C4' energy: -43.201
flat angles C4'-P-C4' energy: -46.879
flat angles P-C4'-P energy: -30.331
tors. eta vs tors. theta energy: -44.818
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: 6
=====================================
Write number: 458
Temperature: 1.285714
Total energy: -545.313197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.313197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.426031 (E_RNA)
where:
Base-Base interactions energy: -368.160
where: short stacking energy: -147.096
Base-Backbone interact. energy: -0.007
local terms energy: -178.259112
where:
bonds (distance) C4'-P energy: -30.735
bonds (distance) P-C4' energy: -40.610
flat angles C4'-P-C4' energy: -42.328
flat angles P-C4'-P energy: -20.259
tors. eta vs tors. theta energy: -44.328
Dist. restrs. and SS energy: 1.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 458
Temperature: 1.350000
Total energy: -482.066083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.066083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.318100 (E_RNA)
where:
Base-Base interactions energy: -321.766
where: short stacking energy: -140.214
Base-Backbone interact. energy: 1.397
local terms energy: -167.948647
where:
bonds (distance) C4'-P energy: -44.021
bonds (distance) P-C4' energy: -42.394
flat angles C4'-P-C4' energy: -28.658
flat angles P-C4'-P energy: -23.979
tors. eta vs tors. theta energy: -28.897
Dist. restrs. and SS energy: 6.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 459
Temperature: 0.900000
Total energy: -811.557409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.557409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.658635 (E_RNA)
where:
Base-Base interactions energy: -576.069
where: short stacking energy: -236.153
Base-Backbone interact. energy: -0.710
local terms energy: -235.879778
where:
bonds (distance) C4'-P energy: -38.554
bonds (distance) P-C4' energy: -44.428
flat angles C4'-P-C4' energy: -52.142
flat angles P-C4'-P energy: -38.349
tors. eta vs tors. theta energy: -62.406
Dist. restrs. and SS energy: 1.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 459
Temperature: 0.964286
Total energy: -782.713490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.713490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.862030 (E_RNA)
where:
Base-Base interactions energy: -551.846
where: short stacking energy: -235.680
Base-Backbone interact. energy: -3.734
local terms energy: -230.282233
where:
bonds (distance) C4'-P energy: -37.605
bonds (distance) P-C4' energy: -46.528
flat angles C4'-P-C4' energy: -51.169
flat angles P-C4'-P energy: -34.053
tors. eta vs tors. theta energy: -60.927
Dist. restrs. and SS energy: 3.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 459
Temperature: 1.028571
Total energy: -695.189604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.189604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.934633 (E_RNA)
where:
Base-Base interactions energy: -499.171
where: short stacking energy: -210.069
Base-Backbone interact. energy: -2.095
local terms energy: -197.668854
where:
bonds (distance) C4'-P energy: -35.419
bonds (distance) P-C4' energy: -42.353
flat angles C4'-P-C4' energy: -36.344
flat angles P-C4'-P energy: -29.375
tors. eta vs tors. theta energy: -54.178
Dist. restrs. and SS energy: 3.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 459
Temperature: 1.092857
Total energy: -663.529048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.529048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.520773 (E_RNA)
where:
Base-Base interactions energy: -463.562
where: short stacking energy: -208.646
Base-Backbone interact. energy: -0.268
local terms energy: -201.690569
where:
bonds (distance) C4'-P energy: -35.256
bonds (distance) P-C4' energy: -40.521
flat angles C4'-P-C4' energy: -42.917
flat angles P-C4'-P energy: -27.068
tors. eta vs tors. theta energy: -55.929
Dist. restrs. and SS energy: 1.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 459
Temperature: 1.157143
Total energy: -632.226572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.226572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.147799 (E_RNA)
where:
Base-Base interactions energy: -428.001
where: short stacking energy: -182.744
Base-Backbone interact. energy: -0.875
local terms energy: -204.271823
where:
bonds (distance) C4'-P energy: -36.927
bonds (distance) P-C4' energy: -38.772
flat angles C4'-P-C4' energy: -45.053
flat angles P-C4'-P energy: -33.365
tors. eta vs tors. theta energy: -50.155
Dist. restrs. and SS energy: 0.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 459
Temperature: 1.221429
Total energy: -579.842538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.842538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.925674 (E_RNA)
where:
Base-Base interactions energy: -400.757
where: short stacking energy: -172.590
Base-Backbone interact. energy: -0.543
local terms energy: -183.625008
where:
bonds (distance) C4'-P energy: -28.060
bonds (distance) P-C4' energy: -40.195
flat angles C4'-P-C4' energy: -44.598
flat angles P-C4'-P energy: -32.887
tors. eta vs tors. theta energy: -37.886
Dist. restrs. and SS energy: 5.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 459
Temperature: 1.285714
Total energy: -538.467889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.467889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.660731 (E_RNA)
where:
Base-Base interactions energy: -388.364
where: short stacking energy: -173.431
Base-Backbone interact. energy: -1.383
local terms energy: -149.913828
where:
bonds (distance) C4'-P energy: -33.719
bonds (distance) P-C4' energy: -21.358
flat angles C4'-P-C4' energy: -40.091
flat angles P-C4'-P energy: -16.932
tors. eta vs tors. theta energy: -37.815
Dist. restrs. and SS energy: 1.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 459
Temperature: 1.350000
Total energy: -523.303221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.303221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.140979 (E_RNA)
where:
Base-Base interactions energy: -340.535
where: short stacking energy: -149.628
Base-Backbone interact. energy: 1.572
local terms energy: -188.178123
where:
bonds (distance) C4'-P energy: -36.354
bonds (distance) P-C4' energy: -42.999
flat angles C4'-P-C4' energy: -43.966
flat angles P-C4'-P energy: -25.137
tors. eta vs tors. theta energy: -39.723
Dist. restrs. and SS energy: 3.838 (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: 4
=====================================
Write number: 460
Temperature: 0.900000
Total energy: -824.671607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.671607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.054615 (E_RNA)
where:
Base-Base interactions energy: -579.146
where: short stacking energy: -241.514
Base-Backbone interact. energy: -0.463
local terms energy: -246.444951
where:
bonds (distance) C4'-P energy: -49.765
bonds (distance) P-C4' energy: -50.220
flat angles C4'-P-C4' energy: -53.971
flat angles P-C4'-P energy: -35.548
tors. eta vs tors. theta energy: -56.941
Dist. restrs. and SS energy: 1.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 460
Temperature: 0.964286
Total energy: -790.940806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.940806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.524848 (E_RNA)
where:
Base-Base interactions energy: -552.316
where: short stacking energy: -235.590
Base-Backbone interact. energy: 0.021
local terms energy: -241.229258
where:
bonds (distance) C4'-P energy: -43.382
bonds (distance) P-C4' energy: -46.926
flat angles C4'-P-C4' energy: -50.011
flat angles P-C4'-P energy: -44.305
tors. eta vs tors. theta energy: -56.604
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: 3, replica: 5
=====================================
Write number: 460
Temperature: 1.028571
Total energy: -729.868772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.868772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.175436 (E_RNA)
where:
Base-Base interactions energy: -515.869
where: short stacking energy: -216.664
Base-Backbone interact. energy: -1.004
local terms energy: -216.302716
where:
bonds (distance) C4'-P energy: -38.948
bonds (distance) P-C4' energy: -43.796
flat angles C4'-P-C4' energy: -49.912
flat angles P-C4'-P energy: -31.066
tors. eta vs tors. theta energy: -52.581
Dist. restrs. and SS energy: 3.307 (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: 7
=====================================
Write number: 460
Temperature: 1.092857
Total energy: -684.964589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.964589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.158067 (E_RNA)
where:
Base-Base interactions energy: -454.903
where: short stacking energy: -203.405
Base-Backbone interact. energy: -0.659
local terms energy: -230.595239
where:
bonds (distance) C4'-P energy: -38.866
bonds (distance) P-C4' energy: -51.777
flat angles C4'-P-C4' energy: -47.923
flat angles P-C4'-P energy: -33.084
tors. eta vs tors. theta energy: -58.945
Dist. restrs. and SS energy: 1.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 460
Temperature: 1.157143
Total energy: -627.456826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.456826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.967616 (E_RNA)
where:
Base-Base interactions energy: -425.618
where: short stacking energy: -189.833
Base-Backbone interact. energy: -1.543
local terms energy: -200.806740
where:
bonds (distance) C4'-P energy: -38.859
bonds (distance) P-C4' energy: -37.528
flat angles C4'-P-C4' energy: -49.931
flat angles P-C4'-P energy: -22.040
tors. eta vs tors. theta energy: -52.450
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: 6, replica: 2
=====================================
Write number: 460
Temperature: 1.221429
Total energy: -587.063423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.063423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.166108 (E_RNA)
where:
Base-Base interactions energy: -389.493
where: short stacking energy: -168.915
Base-Backbone interact. energy: 1.023
local terms energy: -203.696382
where:
bonds (distance) C4'-P energy: -30.601
bonds (distance) P-C4' energy: -48.936
flat angles C4'-P-C4' energy: -44.931
flat angles P-C4'-P energy: -33.673
tors. eta vs tors. theta energy: -45.555
Dist. restrs. and SS energy: 5.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 460
Temperature: 1.285714
Total energy: -558.164884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.164884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.309690 (E_RNA)
where:
Base-Base interactions energy: -396.214
where: short stacking energy: -181.729
Base-Backbone interact. energy: -1.258
local terms energy: -161.837823
where:
bonds (distance) C4'-P energy: -29.743
bonds (distance) P-C4' energy: -35.380
flat angles C4'-P-C4' energy: -35.935
flat angles P-C4'-P energy: -21.588
tors. eta vs tors. theta energy: -39.193
Dist. restrs. and SS energy: 1.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 460
Temperature: 1.350000
Total energy: -492.513346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.513346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.017112 (E_RNA)
where:
Base-Base interactions energy: -345.792
where: short stacking energy: -161.073
Base-Backbone interact. energy: -0.320
local terms energy: -150.905513
where:
bonds (distance) C4'-P energy: -22.040
bonds (distance) P-C4' energy: -30.782
flat angles C4'-P-C4' energy: -41.302
flat angles P-C4'-P energy: -19.137
tors. eta vs tors. theta energy: -37.645
Dist. restrs. and SS energy: 4.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 461
Temperature: 0.900000
Total energy: -829.461440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.461440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.977345 (E_RNA)
where:
Base-Base interactions energy: -592.814
where: short stacking energy: -248.776
Base-Backbone interact. energy: -2.158
local terms energy: -236.004448
where:
bonds (distance) C4'-P energy: -45.771
bonds (distance) P-C4' energy: -46.062
flat angles C4'-P-C4' energy: -45.985
flat angles P-C4'-P energy: -36.952
tors. eta vs tors. theta energy: -61.234
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: 2, replica: 3
=====================================
Write number: 461
Temperature: 0.964286
Total energy: -783.996029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.996029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.071479 (E_RNA)
where:
Base-Base interactions energy: -556.988
where: short stacking energy: -235.188
Base-Backbone interact. energy: 0.383
local terms energy: -229.467224
where:
bonds (distance) C4'-P energy: -49.509
bonds (distance) P-C4' energy: -38.148
flat angles C4'-P-C4' energy: -47.321
flat angles P-C4'-P energy: -33.962
tors. eta vs tors. theta energy: -60.527
Dist. restrs. and SS energy: 2.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 461
Temperature: 1.028571
Total energy: -717.282562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.282562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.983359 (E_RNA)
where:
Base-Base interactions energy: -502.447
where: short stacking energy: -211.119
Base-Backbone interact. energy: -0.801
local terms energy: -217.734772
where:
bonds (distance) C4'-P energy: -44.915
bonds (distance) P-C4' energy: -43.239
flat angles C4'-P-C4' energy: -45.146
flat angles P-C4'-P energy: -28.806
tors. eta vs tors. theta energy: -55.630
Dist. restrs. and SS energy: 3.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 461
Temperature: 1.092857
Total energy: -679.981244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.981244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.469263 (E_RNA)
where:
Base-Base interactions energy: -457.722
where: short stacking energy: -211.666
Base-Backbone interact. energy: -0.805
local terms energy: -221.942335
where:
bonds (distance) C4'-P energy: -41.331
bonds (distance) P-C4' energy: -42.100
flat angles C4'-P-C4' energy: -54.980
flat angles P-C4'-P energy: -28.643
tors. eta vs tors. theta energy: -54.889
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: 1
=====================================
Write number: 461
Temperature: 1.157143
Total energy: -619.346592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.346592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.348214 (E_RNA)
where:
Base-Base interactions energy: -427.079
where: short stacking energy: -190.669
Base-Backbone interact. energy: -0.505
local terms energy: -192.763777
where:
bonds (distance) C4'-P energy: -32.028
bonds (distance) P-C4' energy: -50.722
flat angles C4'-P-C4' energy: -39.756
flat angles P-C4'-P energy: -27.561
tors. eta vs tors. theta energy: -42.695
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: 461
Temperature: 1.221429
Total energy: -552.622083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.622083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.499139 (E_RNA)
where:
Base-Base interactions energy: -389.488
where: short stacking energy: -148.283
Base-Backbone interact. energy: 0.368
local terms energy: -164.379453
where:
bonds (distance) C4'-P energy: -42.757
bonds (distance) P-C4' energy: -36.464
flat angles C4'-P-C4' energy: -33.467
flat angles P-C4'-P energy: -24.165
tors. eta vs tors. theta energy: -27.526
Dist. restrs. and SS energy: 0.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 461
Temperature: 1.285714
Total energy: -554.392724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.392724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.072426 (E_RNA)
where:
Base-Base interactions energy: -389.499
where: short stacking energy: -173.236
Base-Backbone interact. energy: -0.148
local terms energy: -166.425458
where:
bonds (distance) C4'-P energy: -21.647
bonds (distance) P-C4' energy: -41.241
flat angles C4'-P-C4' energy: -36.937
flat angles P-C4'-P energy: -29.153
tors. eta vs tors. theta energy: -37.447
Dist. restrs. and SS energy: 1.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 461
Temperature: 1.350000
Total energy: -507.510297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.510297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.705088 (E_RNA)
where:
Base-Base interactions energy: -353.927
where: short stacking energy: -154.047
Base-Backbone interact. energy: 1.179
local terms energy: -159.956461
where:
bonds (distance) C4'-P energy: -38.472
bonds (distance) P-C4' energy: -33.142
flat angles C4'-P-C4' energy: -33.678
flat angles P-C4'-P energy: -20.674
tors. eta vs tors. theta energy: -33.990
Dist. restrs. and SS energy: 5.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 462
Temperature: 0.900000
Total energy: -790.425871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.425871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.784966 (E_RNA)
where:
Base-Base interactions energy: -541.070
where: short stacking energy: -224.006
Base-Backbone interact. energy: -3.583
local terms energy: -248.132133
where:
bonds (distance) C4'-P energy: -48.861
bonds (distance) P-C4' energy: -50.435
flat angles C4'-P-C4' energy: -51.989
flat angles P-C4'-P energy: -35.205
tors. eta vs tors. theta energy: -61.642
Dist. restrs. and SS energy: 2.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 462
Temperature: 0.964286
Total energy: -822.879895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.879895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.894241 (E_RNA)
where:
Base-Base interactions energy: -581.098
where: short stacking energy: -242.750
Base-Backbone interact. energy: -0.838
local terms energy: -241.957455
where:
bonds (distance) C4'-P energy: -43.482
bonds (distance) P-C4' energy: -50.518
flat angles C4'-P-C4' energy: -52.024
flat angles P-C4'-P energy: -30.905
tors. eta vs tors. theta energy: -65.029
Dist. restrs. and SS energy: 1.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 462
Temperature: 1.028571
Total energy: -758.079470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.079470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.831750 (E_RNA)
where:
Base-Base interactions energy: -532.914
where: short stacking energy: -208.097
Base-Backbone interact. energy: 3.101
local terms energy: -231.018721
where:
bonds (distance) C4'-P energy: -47.621
bonds (distance) P-C4' energy: -44.289
flat angles C4'-P-C4' energy: -46.373
flat angles P-C4'-P energy: -33.220
tors. eta vs tors. theta energy: -59.517
Dist. restrs. and SS energy: 2.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 462
Temperature: 1.092857
Total energy: -714.491822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.491822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.777945 (E_RNA)
where:
Base-Base interactions energy: -494.179
where: short stacking energy: -219.087
Base-Backbone interact. energy: -0.372
local terms energy: -221.226923
where:
bonds (distance) C4'-P energy: -43.855
bonds (distance) P-C4' energy: -44.977
flat angles C4'-P-C4' energy: -39.518
flat angles P-C4'-P energy: -31.806
tors. eta vs tors. theta energy: -61.072
Dist. restrs. and SS energy: 1.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 462
Temperature: 1.157143
Total energy: -643.774990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.774990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.694988 (E_RNA)
where:
Base-Base interactions energy: -438.301
where: short stacking energy: -201.041
Base-Backbone interact. energy: -1.281
local terms energy: -206.112897
where:
bonds (distance) C4'-P energy: -36.724
bonds (distance) P-C4' energy: -44.698
flat angles C4'-P-C4' energy: -50.089
flat angles P-C4'-P energy: -22.485
tors. eta vs tors. theta energy: -52.117
Dist. restrs. and SS energy: 1.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 462
Temperature: 1.221429
Total energy: -613.470741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.470741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.614704 (E_RNA)
where:
Base-Base interactions energy: -418.875
where: short stacking energy: -177.418
Base-Backbone interact. energy: -1.090
local terms energy: -194.649807
where:
bonds (distance) C4'-P energy: -33.900
bonds (distance) P-C4' energy: -36.834
flat angles C4'-P-C4' energy: -47.922
flat angles P-C4'-P energy: -26.603
tors. eta vs tors. theta energy: -49.391
Dist. restrs. and SS energy: 1.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 462
Temperature: 1.285714
Total energy: -560.265055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.265055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.881882 (E_RNA)
where:
Base-Base interactions energy: -400.015
where: short stacking energy: -182.348
Base-Backbone interact. energy: -0.261
local terms energy: -161.606423
where:
bonds (distance) C4'-P energy: -26.865
bonds (distance) P-C4' energy: -30.323
flat angles C4'-P-C4' energy: -37.878
flat angles P-C4'-P energy: -28.636
tors. eta vs tors. theta energy: -37.904
Dist. restrs. and SS energy: 1.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 462
Temperature: 1.350000
Total energy: -481.754073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.754073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.388963 (E_RNA)
where:
Base-Base interactions energy: -319.693
where: short stacking energy: -141.944
Base-Backbone interact. energy: -0.112
local terms energy: -168.583587
where:
bonds (distance) C4'-P energy: -28.987
bonds (distance) P-C4' energy: -40.688
flat angles C4'-P-C4' energy: -38.664
flat angles P-C4'-P energy: -28.669
tors. eta vs tors. theta energy: -31.575
Dist. restrs. and SS energy: 6.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 463
Temperature: 0.900000
Total energy: -814.937196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.937196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.417399 (E_RNA)
where:
Base-Base interactions energy: -567.214
where: short stacking energy: -235.947
Base-Backbone interact. energy: -1.515
local terms energy: -249.688288
where:
bonds (distance) C4'-P energy: -46.226
bonds (distance) P-C4' energy: -44.364
flat angles C4'-P-C4' energy: -55.042
flat angles P-C4'-P energy: -42.093
tors. eta vs tors. theta energy: -61.964
Dist. restrs. and SS energy: 3.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 463
Temperature: 0.964286
Total energy: -806.278147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.278147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.205070 (E_RNA)
where:
Base-Base interactions energy: -573.463
where: short stacking energy: -235.023
Base-Backbone interact. energy: -1.595
local terms energy: -232.146972
where:
bonds (distance) C4'-P energy: -41.014
bonds (distance) P-C4' energy: -46.581
flat angles C4'-P-C4' energy: -43.991
flat angles P-C4'-P energy: -37.087
tors. eta vs tors. theta energy: -63.474
Dist. restrs. and SS energy: 0.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 463
Temperature: 1.028571
Total energy: -769.482145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.482145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.282398 (E_RNA)
where:
Base-Base interactions energy: -531.393
where: short stacking energy: -230.330
Base-Backbone interact. energy: -2.968
local terms energy: -238.921308
where:
bonds (distance) C4'-P energy: -42.441
bonds (distance) P-C4' energy: -54.291
flat angles C4'-P-C4' energy: -46.162
flat angles P-C4'-P energy: -31.080
tors. eta vs tors. theta energy: -64.947
Dist. restrs. and SS energy: 3.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 463
Temperature: 1.092857
Total energy: -699.310334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.310334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.925897 (E_RNA)
where:
Base-Base interactions energy: -476.643
where: short stacking energy: -226.604
Base-Backbone interact. energy: 0.240
local terms energy: -223.523022
where:
bonds (distance) C4'-P energy: -32.689
bonds (distance) P-C4' energy: -48.042
flat angles C4'-P-C4' energy: -43.474
flat angles P-C4'-P energy: -34.581
tors. eta vs tors. theta energy: -64.737
Dist. restrs. and SS energy: 0.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 463
Temperature: 1.157143
Total energy: -630.352396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.352396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.760336 (E_RNA)
where:
Base-Base interactions energy: -427.608
where: short stacking energy: -190.188
Base-Backbone interact. energy: -0.288
local terms energy: -203.864295
where:
bonds (distance) C4'-P energy: -40.214
bonds (distance) P-C4' energy: -36.080
flat angles C4'-P-C4' energy: -44.933
flat angles P-C4'-P energy: -33.769
tors. eta vs tors. theta energy: -48.869
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: 6
=====================================
Write number: 463
Temperature: 1.221429
Total energy: -615.281847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.281847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.045603 (E_RNA)
where:
Base-Base interactions energy: -432.418
where: short stacking energy: -175.715
Base-Backbone interact. energy: -1.537
local terms energy: -183.090682
where:
bonds (distance) C4'-P energy: -34.731
bonds (distance) P-C4' energy: -43.914
flat angles C4'-P-C4' energy: -41.559
flat angles P-C4'-P energy: -21.134
tors. eta vs tors. theta energy: -41.752
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: 7, replica: 2
=====================================
Write number: 463
Temperature: 1.285714
Total energy: -557.503920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.503920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.585813 (E_RNA)
where:
Base-Base interactions energy: -398.998
where: short stacking energy: -174.819
Base-Backbone interact. energy: 3.031
local terms energy: -162.617994
where:
bonds (distance) C4'-P energy: -39.242
bonds (distance) P-C4' energy: -18.388
flat angles C4'-P-C4' energy: -38.888
flat angles P-C4'-P energy: -25.460
tors. eta vs tors. theta energy: -40.639
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: 8
=====================================
Write number: 463
Temperature: 1.350000
Total energy: -494.158399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.158399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.012803 (E_RNA)
where:
Base-Base interactions energy: -339.426
where: short stacking energy: -145.461
Base-Backbone interact. energy: -0.356
local terms energy: -162.230187
where:
bonds (distance) C4'-P energy: -38.005
bonds (distance) P-C4' energy: -38.343
flat angles C4'-P-C4' energy: -41.391
flat angles P-C4'-P energy: -22.096
tors. eta vs tors. theta energy: -22.394
Dist. restrs. and SS energy: 7.854 (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: 4
=====================================
Write number: 464
Temperature: 0.900000
Total energy: -821.009660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.009660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.381962 (E_RNA)
where:
Base-Base interactions energy: -579.300
where: short stacking energy: -242.178
Base-Backbone interact. energy: -0.565
local terms energy: -242.516460
where:
bonds (distance) C4'-P energy: -39.928
bonds (distance) P-C4' energy: -45.277
flat angles C4'-P-C4' energy: -53.648
flat angles P-C4'-P energy: -41.706
tors. eta vs tors. theta energy: -61.957
Dist. restrs. and SS energy: 1.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 464
Temperature: 0.964286
Total energy: -780.608689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.608689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.388377 (E_RNA)
where:
Base-Base interactions energy: -543.283
where: short stacking energy: -235.192
Base-Backbone interact. energy: 1.521
local terms energy: -241.626749
where:
bonds (distance) C4'-P energy: -49.057
bonds (distance) P-C4' energy: -49.145
flat angles C4'-P-C4' energy: -49.822
flat angles P-C4'-P energy: -33.797
tors. eta vs tors. theta energy: -59.806
Dist. restrs. and SS energy: 2.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 464
Temperature: 1.028571
Total energy: -763.964583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.964583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.008483 (E_RNA)
where:
Base-Base interactions energy: -537.113
where: short stacking energy: -229.582
Base-Backbone interact. energy: -0.353
local terms energy: -230.542225
where:
bonds (distance) C4'-P energy: -43.992
bonds (distance) P-C4' energy: -42.014
flat angles C4'-P-C4' energy: -47.344
flat angles P-C4'-P energy: -32.046
tors. eta vs tors. theta energy: -65.146
Dist. restrs. and SS energy: 4.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 464
Temperature: 1.092857
Total energy: -685.682164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.682164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.139086 (E_RNA)
where:
Base-Base interactions energy: -474.186
where: short stacking energy: -219.563
Base-Backbone interact. energy: -0.733
local terms energy: -211.219975
where:
bonds (distance) C4'-P energy: -38.497
bonds (distance) P-C4' energy: -43.200
flat angles C4'-P-C4' energy: -48.165
flat angles P-C4'-P energy: -28.188
tors. eta vs tors. theta energy: -53.170
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 464
Temperature: 1.157143
Total energy: -649.981522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.981522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.383435 (E_RNA)
where:
Base-Base interactions energy: -442.828
where: short stacking energy: -182.819
Base-Backbone interact. energy: 0.487
local terms energy: -209.042544
where:
bonds (distance) C4'-P energy: -42.188
bonds (distance) P-C4' energy: -42.594
flat angles C4'-P-C4' energy: -40.857
flat angles P-C4'-P energy: -33.798
tors. eta vs tors. theta energy: -49.605
Dist. restrs. and SS energy: 1.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 464
Temperature: 1.221429
Total energy: -610.437459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.437459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.542881 (E_RNA)
where:
Base-Base interactions energy: -412.354
where: short stacking energy: -195.625
Base-Backbone interact. energy: -0.527
local terms energy: -198.661999
where:
bonds (distance) C4'-P energy: -41.922
bonds (distance) P-C4' energy: -46.488
flat angles C4'-P-C4' energy: -42.861
flat angles P-C4'-P energy: -24.829
tors. eta vs tors. theta energy: -42.562
Dist. restrs. and SS energy: 1.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 464
Temperature: 1.285714
Total energy: -594.603445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.603445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.932989 (E_RNA)
where:
Base-Base interactions energy: -399.446
where: short stacking energy: -169.191
Base-Backbone interact. energy: -1.254
local terms energy: -195.233645
where:
bonds (distance) C4'-P energy: -38.164
bonds (distance) P-C4' energy: -38.118
flat angles C4'-P-C4' energy: -39.454
flat angles P-C4'-P energy: -34.247
tors. eta vs tors. theta energy: -45.251
Dist. restrs. and SS energy: 1.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 464
Temperature: 1.350000
Total energy: -520.143819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.143819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.994555 (E_RNA)
where:
Base-Base interactions energy: -345.082
where: short stacking energy: -143.473
Base-Backbone interact. energy: -0.840
local terms energy: -176.073237
where:
bonds (distance) C4'-P energy: -36.699
bonds (distance) P-C4' energy: -35.917
flat angles C4'-P-C4' energy: -41.381
flat angles P-C4'-P energy: -24.566
tors. eta vs tors. theta energy: -37.510
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: 1, replica: 4
=====================================
Write number: 465
Temperature: 0.900000
Total energy: -832.727896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.727896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.092034 (E_RNA)
where:
Base-Base interactions energy: -580.161
where: short stacking energy: -248.966
Base-Backbone interact. energy: -0.330
local terms energy: -254.600818
where:
bonds (distance) C4'-P energy: -44.192
bonds (distance) P-C4' energy: -52.036
flat angles C4'-P-C4' energy: -51.340
flat angles P-C4'-P energy: -37.888
tors. eta vs tors. theta energy: -69.144
Dist. restrs. and SS energy: 2.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 465
Temperature: 0.964286
Total energy: -760.742311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -760.742311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.482585 (E_RNA)
where:
Base-Base interactions energy: -528.364
where: short stacking energy: -229.948
Base-Backbone interact. energy: -0.407
local terms energy: -235.711572
where:
bonds (distance) C4'-P energy: -38.413
bonds (distance) P-C4' energy: -49.397
flat angles C4'-P-C4' energy: -48.151
flat angles P-C4'-P energy: -39.034
tors. eta vs tors. theta energy: -60.716
Dist. restrs. and SS energy: 3.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 465
Temperature: 1.028571
Total energy: -764.368485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.368485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.004075 (E_RNA)
where:
Base-Base interactions energy: -538.822
where: short stacking energy: -231.584
Base-Backbone interact. energy: -1.163
local terms energy: -228.019643
where:
bonds (distance) C4'-P energy: -40.288
bonds (distance) P-C4' energy: -50.725
flat angles C4'-P-C4' energy: -51.524
flat angles P-C4'-P energy: -25.641
tors. eta vs tors. theta energy: -59.843
Dist. restrs. and SS energy: 3.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 465
Temperature: 1.092857
Total energy: -685.567089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.567089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.246810 (E_RNA)
where:
Base-Base interactions energy: -475.229
where: short stacking energy: -211.224
Base-Backbone interact. energy: -1.467
local terms energy: -210.550574
where:
bonds (distance) C4'-P energy: -41.078
bonds (distance) P-C4' energy: -41.435
flat angles C4'-P-C4' energy: -47.360
flat angles P-C4'-P energy: -25.363
tors. eta vs tors. theta energy: -55.315
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: 5, replica: 6
=====================================
Write number: 465
Temperature: 1.157143
Total energy: -625.480286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.480286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.543236 (E_RNA)
where:
Base-Base interactions energy: -425.789
where: short stacking energy: -189.212
Base-Backbone interact. energy: 1.700
local terms energy: -202.454653
where:
bonds (distance) C4'-P energy: -35.880
bonds (distance) P-C4' energy: -43.189
flat angles C4'-P-C4' energy: -44.103
flat angles P-C4'-P energy: -34.059
tors. eta vs tors. theta energy: -45.224
Dist. restrs. and SS energy: 1.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 465
Temperature: 1.221429
Total energy: -575.223516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.223516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.126851 (E_RNA)
where:
Base-Base interactions energy: -408.055
where: short stacking energy: -184.252
Base-Backbone interact. energy: -0.135
local terms energy: -169.936713
where:
bonds (distance) C4'-P energy: -30.890
bonds (distance) P-C4' energy: -41.071
flat angles C4'-P-C4' energy: -30.740
flat angles P-C4'-P energy: -24.318
tors. eta vs tors. theta energy: -42.918
Dist. restrs. and SS energy: 2.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 465
Temperature: 1.285714
Total energy: -598.597540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.597540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.473007 (E_RNA)
where:
Base-Base interactions energy: -405.316
where: short stacking energy: -171.447
Base-Backbone interact. energy: -1.191
local terms energy: -193.966133
where:
bonds (distance) C4'-P energy: -31.068
bonds (distance) P-C4' energy: -41.513
flat angles C4'-P-C4' energy: -50.135
flat angles P-C4'-P energy: -30.568
tors. eta vs tors. theta energy: -40.683
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: 8, replica: 8
=====================================
Write number: 465
Temperature: 1.350000
Total energy: -511.822309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.822309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.070913 (E_RNA)
where:
Base-Base interactions energy: -341.733
where: short stacking energy: -135.784
Base-Backbone interact. energy: -0.755
local terms energy: -171.583039
where:
bonds (distance) C4'-P energy: -33.473
bonds (distance) P-C4' energy: -47.577
flat angles C4'-P-C4' energy: -30.603
flat angles P-C4'-P energy: -24.013
tors. eta vs tors. theta energy: -35.917
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: 4
=====================================
Write number: 466
Temperature: 0.900000
Total energy: -832.940686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.940686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.467646 (E_RNA)
where:
Base-Base interactions energy: -570.257
where: short stacking energy: -231.008
Base-Backbone interact. energy: -3.515
local terms energy: -260.695850
where:
bonds (distance) C4'-P energy: -49.608
bonds (distance) P-C4' energy: -52.781
flat angles C4'-P-C4' energy: -53.787
flat angles P-C4'-P energy: -38.523
tors. eta vs tors. theta energy: -65.996
Dist. restrs. and SS energy: 1.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 466
Temperature: 0.964286
Total energy: -790.714536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.714536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.275701 (E_RNA)
where:
Base-Base interactions energy: -546.941
where: short stacking energy: -250.801
Base-Backbone interact. energy: -0.416
local terms energy: -246.918734
where:
bonds (distance) C4'-P energy: -44.990
bonds (distance) P-C4' energy: -39.549
flat angles C4'-P-C4' energy: -55.520
flat angles P-C4'-P energy: -37.512
tors. eta vs tors. theta energy: -69.349
Dist. restrs. and SS energy: 3.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 466
Temperature: 1.028571
Total energy: -752.763384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.763384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.166666 (E_RNA)
where:
Base-Base interactions energy: -533.893
where: short stacking energy: -237.236
Base-Backbone interact. energy: 4.535
local terms energy: -225.809288
where:
bonds (distance) C4'-P energy: -42.284
bonds (distance) P-C4' energy: -46.619
flat angles C4'-P-C4' energy: -48.839
flat angles P-C4'-P energy: -31.083
tors. eta vs tors. theta energy: -56.985
Dist. restrs. and SS energy: 2.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 466
Temperature: 1.092857
Total energy: -672.370903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.370903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.255667 (E_RNA)
where:
Base-Base interactions energy: -464.820
where: short stacking energy: -206.009
Base-Backbone interact. energy: -0.991
local terms energy: -207.444642
where:
bonds (distance) C4'-P energy: -37.398
bonds (distance) P-C4' energy: -40.637
flat angles C4'-P-C4' energy: -41.582
flat angles P-C4'-P energy: -30.599
tors. eta vs tors. theta energy: -57.229
Dist. restrs. and SS energy: 0.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 466
Temperature: 1.157143
Total energy: -608.766263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.766263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.989677 (E_RNA)
where:
Base-Base interactions energy: -425.914
where: short stacking energy: -193.881
Base-Backbone interact. energy: -0.539
local terms energy: -183.537601
where:
bonds (distance) C4'-P energy: -33.205
bonds (distance) P-C4' energy: -34.781
flat angles C4'-P-C4' energy: -46.024
flat angles P-C4'-P energy: -22.826
tors. eta vs tors. theta energy: -46.701
Dist. restrs. and SS energy: 1.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 466
Temperature: 1.221429
Total energy: -629.021595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.021595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.102162 (E_RNA)
where:
Base-Base interactions energy: -436.477
where: short stacking energy: -198.933
Base-Backbone interact. energy: -0.745
local terms energy: -192.879449
where:
bonds (distance) C4'-P energy: -34.223
bonds (distance) P-C4' energy: -41.364
flat angles C4'-P-C4' energy: -40.557
flat angles P-C4'-P energy: -24.441
tors. eta vs tors. theta energy: -52.294
Dist. restrs. and SS energy: 1.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 466
Temperature: 1.285714
Total energy: -564.439500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.439500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.166938 (E_RNA)
where:
Base-Base interactions energy: -394.820
where: short stacking energy: -170.571
Base-Backbone interact. energy: -0.367
local terms energy: -169.979929
where:
bonds (distance) C4'-P energy: -33.761
bonds (distance) P-C4' energy: -30.543
flat angles C4'-P-C4' energy: -32.878
flat angles P-C4'-P energy: -25.592
tors. eta vs tors. theta energy: -47.206
Dist. restrs. and SS energy: 0.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 466
Temperature: 1.350000
Total energy: -507.043445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.043445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.147244 (E_RNA)
where:
Base-Base interactions energy: -357.914
where: short stacking energy: -154.157
Base-Backbone interact. energy: 0.081
local terms energy: -150.314518
where:
bonds (distance) C4'-P energy: -29.723
bonds (distance) P-C4' energy: -30.539
flat angles C4'-P-C4' energy: -36.627
flat angles P-C4'-P energy: -23.777
tors. eta vs tors. theta energy: -29.649
Dist. restrs. and SS energy: 1.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 467
Temperature: 0.900000
Total energy: -821.501301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.501301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.833380 (E_RNA)
where:
Base-Base interactions energy: -579.398
where: short stacking energy: -242.210
Base-Backbone interact. energy: -0.591
local terms energy: -243.844144
where:
bonds (distance) C4'-P energy: -47.788
bonds (distance) P-C4' energy: -44.736
flat angles C4'-P-C4' energy: -45.437
flat angles P-C4'-P energy: -36.946
tors. eta vs tors. theta energy: -68.938
Dist. restrs. and SS energy: 2.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 467
Temperature: 0.964286
Total energy: -791.017914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.017914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.654518 (E_RNA)
where:
Base-Base interactions energy: -549.634
where: short stacking energy: -244.914
Base-Backbone interact. energy: -0.041
local terms energy: -244.980187
where:
bonds (distance) C4'-P energy: -45.251
bonds (distance) P-C4' energy: -45.332
flat angles C4'-P-C4' energy: -51.712
flat angles P-C4'-P energy: -35.982
tors. eta vs tors. theta energy: -66.702
Dist. restrs. and SS energy: 3.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 467
Temperature: 1.028571
Total energy: -772.762054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.762054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.186208 (E_RNA)
where:
Base-Base interactions energy: -549.264
where: short stacking energy: -224.251
Base-Backbone interact. energy: 0.562
local terms energy: -227.484192
where:
bonds (distance) C4'-P energy: -42.837
bonds (distance) P-C4' energy: -44.727
flat angles C4'-P-C4' energy: -49.539
flat angles P-C4'-P energy: -32.932
tors. eta vs tors. theta energy: -57.449
Dist. restrs. and SS energy: 3.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 467
Temperature: 1.092857
Total energy: -601.463913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.463913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.057698 (E_RNA)
where:
Base-Base interactions energy: -412.146
where: short stacking energy: -189.561
Base-Backbone interact. energy: -0.020
local terms energy: -189.891045
where:
bonds (distance) C4'-P energy: -28.940
bonds (distance) P-C4' energy: -39.365
flat angles C4'-P-C4' energy: -48.179
flat angles P-C4'-P energy: -29.786
tors. eta vs tors. theta energy: -43.621
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: 5, replica: 7
=====================================
Write number: 467
Temperature: 1.157143
Total energy: -665.830796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.830796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.090066 (E_RNA)
where:
Base-Base interactions energy: -449.918
where: short stacking energy: -205.665
Base-Backbone interact. energy: -0.933
local terms energy: -215.239594
where:
bonds (distance) C4'-P energy: -39.963
bonds (distance) P-C4' energy: -39.191
flat angles C4'-P-C4' energy: -49.278
flat angles P-C4'-P energy: -36.997
tors. eta vs tors. theta energy: -49.811
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: 6
=====================================
Write number: 467
Temperature: 1.221429
Total energy: -590.503523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.503523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.276969 (E_RNA)
where:
Base-Base interactions energy: -405.091
where: short stacking energy: -183.937
Base-Backbone interact. energy: 0.227
local terms energy: -186.412990
where:
bonds (distance) C4'-P energy: -36.059
bonds (distance) P-C4' energy: -31.854
flat angles C4'-P-C4' energy: -52.338
flat angles P-C4'-P energy: -25.724
tors. eta vs tors. theta energy: -40.438
Dist. restrs. and SS energy: 0.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 467
Temperature: 1.285714
Total energy: -571.320661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.320661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.418064 (E_RNA)
where:
Base-Base interactions energy: -400.972
where: short stacking energy: -166.462
Base-Backbone interact. energy: -1.055
local terms energy: -171.391434
where:
bonds (distance) C4'-P energy: -35.191
bonds (distance) P-C4' energy: -27.456
flat angles C4'-P-C4' energy: -45.315
flat angles P-C4'-P energy: -30.917
tors. eta vs tors. theta energy: -32.511
Dist. restrs. and SS energy: 2.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 467
Temperature: 1.350000
Total energy: -520.596615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.596615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.271615 (E_RNA)
where:
Base-Base interactions energy: -343.972
where: short stacking energy: -130.854
Base-Backbone interact. energy: 1.003
local terms energy: -178.301995
where:
bonds (distance) C4'-P energy: -42.009
bonds (distance) P-C4' energy: -37.734
flat angles C4'-P-C4' energy: -44.017
flat angles P-C4'-P energy: -25.294
tors. eta vs tors. theta energy: -29.249
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: 1, replica: 4
=====================================
Write number: 468
Temperature: 0.900000
Total energy: -813.988252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.988252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.919296 (E_RNA)
where:
Base-Base interactions energy: -572.143
where: short stacking energy: -243.571
Base-Backbone interact. energy: -0.391
local terms energy: -242.384800
where:
bonds (distance) C4'-P energy: -37.634
bonds (distance) P-C4' energy: -52.013
flat angles C4'-P-C4' energy: -48.348
flat angles P-C4'-P energy: -34.765
tors. eta vs tors. theta energy: -69.624
Dist. restrs. and SS energy: 0.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 468
Temperature: 0.964286
Total energy: -809.744906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.744906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.413191 (E_RNA)
where:
Base-Base interactions energy: -563.341
where: short stacking energy: -234.169
Base-Backbone interact. energy: -0.562
local terms energy: -247.510871
where:
bonds (distance) C4'-P energy: -42.531
bonds (distance) P-C4' energy: -50.898
flat angles C4'-P-C4' energy: -51.284
flat angles P-C4'-P energy: -34.377
tors. eta vs tors. theta energy: -68.421
Dist. restrs. and SS energy: 1.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 468
Temperature: 1.028571
Total energy: -746.620581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.620581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.348545 (E_RNA)
where:
Base-Base interactions energy: -532.659
where: short stacking energy: -228.417
Base-Backbone interact. energy: -0.854
local terms energy: -215.834805
where:
bonds (distance) C4'-P energy: -37.579
bonds (distance) P-C4' energy: -42.064
flat angles C4'-P-C4' energy: -47.504
flat angles P-C4'-P energy: -32.310
tors. eta vs tors. theta energy: -56.377
Dist. restrs. and SS energy: 2.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 468
Temperature: 1.092857
Total energy: -607.960292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.960292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.339918 (E_RNA)
where:
Base-Base interactions energy: -418.251
where: short stacking energy: -184.054
Base-Backbone interact. energy: -0.223
local terms energy: -190.866033
where:
bonds (distance) C4'-P energy: -34.028
bonds (distance) P-C4' energy: -43.928
flat angles C4'-P-C4' energy: -36.398
flat angles P-C4'-P energy: -35.464
tors. eta vs tors. theta energy: -41.048
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: 5, replica: 7
=====================================
Write number: 468
Temperature: 1.157143
Total energy: -631.272797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.272797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.509994 (E_RNA)
where:
Base-Base interactions energy: -430.097
where: short stacking energy: -206.132
Base-Backbone interact. energy: -0.444
local terms energy: -200.968511
where:
bonds (distance) C4'-P energy: -35.476
bonds (distance) P-C4' energy: -43.876
flat angles C4'-P-C4' energy: -48.492
flat angles P-C4'-P energy: -22.991
tors. eta vs tors. theta energy: -50.133
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: 468
Temperature: 1.221429
Total energy: -619.074671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.074671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.970997 (E_RNA)
where:
Base-Base interactions energy: -420.064
where: short stacking energy: -183.662
Base-Backbone interact. energy: -1.452
local terms energy: -198.454865
where:
bonds (distance) C4'-P energy: -37.563
bonds (distance) P-C4' energy: -42.604
flat angles C4'-P-C4' energy: -36.766
flat angles P-C4'-P energy: -33.821
tors. eta vs tors. theta energy: -47.701
Dist. restrs. and SS energy: 0.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 468
Temperature: 1.285714
Total energy: -516.078281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.078281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.458921 (E_RNA)
where:
Base-Base interactions energy: -349.731
where: short stacking energy: -144.674
Base-Backbone interact. energy: -0.488
local terms energy: -167.239502
where:
bonds (distance) C4'-P energy: -33.742
bonds (distance) P-C4' energy: -46.001
flat angles C4'-P-C4' energy: -41.181
flat angles P-C4'-P energy: -19.306
tors. eta vs tors. theta energy: -27.009
Dist. restrs. and SS energy: 1.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 468
Temperature: 1.350000
Total energy: -555.956059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.956059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.011522 (E_RNA)
where:
Base-Base interactions energy: -380.811
where: short stacking energy: -166.740
Base-Backbone interact. energy: -1.694
local terms energy: -174.506912
where:
bonds (distance) C4'-P energy: -25.844
bonds (distance) P-C4' energy: -42.922
flat angles C4'-P-C4' energy: -43.387
flat angles P-C4'-P energy: -23.278
tors. eta vs tors. theta energy: -39.076
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: 1, replica: 4
=====================================
Write number: 469
Temperature: 0.900000
Total energy: -823.048003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.048003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.080862 (E_RNA)
where:
Base-Base interactions energy: -585.168
where: short stacking energy: -238.075
Base-Backbone interact. energy: -1.780
local terms energy: -237.133098
where:
bonds (distance) C4'-P energy: -40.512
bonds (distance) P-C4' energy: -48.288
flat angles C4'-P-C4' energy: -50.246
flat angles P-C4'-P energy: -33.940
tors. eta vs tors. theta energy: -64.148
Dist. restrs. and SS energy: 1.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 469
Temperature: 0.964286
Total energy: -795.569596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.569596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.270621 (E_RNA)
where:
Base-Base interactions energy: -559.687
where: short stacking energy: -226.179
Base-Backbone interact. energy: 0.538
local terms energy: -238.121914
where:
bonds (distance) C4'-P energy: -35.156
bonds (distance) P-C4' energy: -48.702
flat angles C4'-P-C4' energy: -50.890
flat angles P-C4'-P energy: -38.046
tors. eta vs tors. theta energy: -65.329
Dist. restrs. and SS energy: 1.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 469
Temperature: 1.028571
Total energy: -745.998811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.998811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.999655 (E_RNA)
where:
Base-Base interactions energy: -513.310
where: short stacking energy: -214.702
Base-Backbone interact. energy: -2.242
local terms energy: -233.448258
where:
bonds (distance) C4'-P energy: -45.443
bonds (distance) P-C4' energy: -44.499
flat angles C4'-P-C4' energy: -50.185
flat angles P-C4'-P energy: -38.365
tors. eta vs tors. theta energy: -54.956
Dist. restrs. and SS energy: 3.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 469
Temperature: 1.092857
Total energy: -655.438357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.438357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.804077 (E_RNA)
where:
Base-Base interactions energy: -451.582
where: short stacking energy: -198.945
Base-Backbone interact. energy: -0.321
local terms energy: -205.901326
where:
bonds (distance) C4'-P energy: -43.693
bonds (distance) P-C4' energy: -42.627
flat angles C4'-P-C4' energy: -45.144
flat angles P-C4'-P energy: -27.927
tors. eta vs tors. theta energy: -46.510
Dist. restrs. and SS energy: 2.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 469
Temperature: 1.157143
Total energy: -641.021659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.021659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.897108 (E_RNA)
where:
Base-Base interactions energy: -427.306
where: short stacking energy: -222.979
Base-Backbone interact. energy: -1.349
local terms energy: -213.242082
where:
bonds (distance) C4'-P energy: -41.209
bonds (distance) P-C4' energy: -38.439
flat angles C4'-P-C4' energy: -43.550
flat angles P-C4'-P energy: -28.955
tors. eta vs tors. theta energy: -61.089
Dist. restrs. and SS energy: 0.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 469
Temperature: 1.221429
Total energy: -636.860058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.860058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.283250 (E_RNA)
where:
Base-Base interactions energy: -433.745
where: short stacking energy: -184.950
Base-Backbone interact. energy: -1.252
local terms energy: -202.286504
where:
bonds (distance) C4'-P energy: -36.472
bonds (distance) P-C4' energy: -40.133
flat angles C4'-P-C4' energy: -41.973
flat angles P-C4'-P energy: -36.485
tors. eta vs tors. theta energy: -47.223
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: 7, replica: 8
=====================================
Write number: 469
Temperature: 1.285714
Total energy: -567.175370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.175370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.017406 (E_RNA)
where:
Base-Base interactions energy: -385.038
where: short stacking energy: -175.672
Base-Backbone interact. energy: -1.337
local terms energy: -187.642237
where:
bonds (distance) C4'-P energy: -37.290
bonds (distance) P-C4' energy: -38.522
flat angles C4'-P-C4' energy: -43.884
flat angles P-C4'-P energy: -17.442
tors. eta vs tors. theta energy: -50.504
Dist. restrs. and SS energy: 6.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 469
Temperature: 1.350000
Total energy: -539.393917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.393917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.270049 (E_RNA)
where:
Base-Base interactions energy: -355.124
where: short stacking energy: -161.247
Base-Backbone interact. energy: -0.660
local terms energy: -184.485499
where:
bonds (distance) C4'-P energy: -32.348
bonds (distance) P-C4' energy: -39.201
flat angles C4'-P-C4' energy: -46.813
flat angles P-C4'-P energy: -24.534
tors. eta vs tors. theta energy: -41.589
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: 1, replica: 4
=====================================
Write number: 470
Temperature: 0.900000
Total energy: -836.355572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.355572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.308806 (E_RNA)
where:
Base-Base interactions energy: -585.568
where: short stacking energy: -233.231
Base-Backbone interact. energy: -1.819
local terms energy: -249.921500
where:
bonds (distance) C4'-P energy: -48.571
bonds (distance) P-C4' energy: -47.187
flat angles C4'-P-C4' energy: -53.402
flat angles P-C4'-P energy: -34.703
tors. eta vs tors. theta energy: -66.059
Dist. restrs. and SS energy: 0.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 470
Temperature: 0.964286
Total energy: -784.281505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.281505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.934589 (E_RNA)
where:
Base-Base interactions energy: -541.793
where: short stacking energy: -240.809
Base-Backbone interact. energy: -0.119
local terms energy: -244.022612
where:
bonds (distance) C4'-P energy: -42.067
bonds (distance) P-C4' energy: -47.012
flat angles C4'-P-C4' energy: -50.650
flat angles P-C4'-P energy: -34.580
tors. eta vs tors. theta energy: -69.714
Dist. restrs. and SS energy: 1.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 470
Temperature: 1.028571
Total energy: -746.718242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.718242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.642899 (E_RNA)
where:
Base-Base interactions energy: -514.404
where: short stacking energy: -217.372
Base-Backbone interact. energy: -1.451
local terms energy: -232.786998
where:
bonds (distance) C4'-P energy: -52.249
bonds (distance) P-C4' energy: -44.784
flat angles C4'-P-C4' energy: -48.512
flat angles P-C4'-P energy: -32.658
tors. eta vs tors. theta energy: -54.585
Dist. restrs. and SS energy: 1.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 470
Temperature: 1.092857
Total energy: -692.415812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.415812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.764227 (E_RNA)
where:
Base-Base interactions energy: -469.756
where: short stacking energy: -220.375
Base-Backbone interact. energy: 0.402
local terms energy: -224.410175
where:
bonds (distance) C4'-P energy: -43.069
bonds (distance) P-C4' energy: -39.717
flat angles C4'-P-C4' energy: -47.858
flat angles P-C4'-P energy: -38.370
tors. eta vs tors. theta energy: -55.396
Dist. restrs. and SS energy: 1.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 470
Temperature: 1.157143
Total energy: -654.532725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.532725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.130544 (E_RNA)
where:
Base-Base interactions energy: -451.383
where: short stacking energy: -207.999
Base-Backbone interact. energy: -0.317
local terms energy: -203.429639
where:
bonds (distance) C4'-P energy: -37.489
bonds (distance) P-C4' energy: -40.590
flat angles C4'-P-C4' energy: -40.131
flat angles P-C4'-P energy: -28.609
tors. eta vs tors. theta energy: -56.612
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: 6, replica: 6
=====================================
Write number: 470
Temperature: 1.221429
Total energy: -602.177056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.177056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.928209 (E_RNA)
where:
Base-Base interactions energy: -425.857
where: short stacking energy: -181.672
Base-Backbone interact. energy: 1.902
local terms energy: -179.972800
where:
bonds (distance) C4'-P energy: -27.192
bonds (distance) P-C4' energy: -44.456
flat angles C4'-P-C4' energy: -44.154
flat angles P-C4'-P energy: -23.966
tors. eta vs tors. theta energy: -40.205
Dist. restrs. and SS energy: 1.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 470
Temperature: 1.285714
Total energy: -569.803025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.803025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.868607 (E_RNA)
where:
Base-Base interactions energy: -374.269
where: short stacking energy: -163.751
Base-Backbone interact. energy: -0.568
local terms energy: -196.031805
where:
bonds (distance) C4'-P energy: -41.010
bonds (distance) P-C4' energy: -41.574
flat angles C4'-P-C4' energy: -43.441
flat angles P-C4'-P energy: -29.440
tors. eta vs tors. theta energy: -40.567
Dist. restrs. and SS energy: 1.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 470
Temperature: 1.350000
Total energy: -532.410476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.410476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.736703 (E_RNA)
where:
Base-Base interactions energy: -361.471
where: short stacking energy: -165.462
Base-Backbone interact. energy: -0.402
local terms energy: -176.863474
where:
bonds (distance) C4'-P energy: -33.084
bonds (distance) P-C4' energy: -35.041
flat angles C4'-P-C4' energy: -38.660
flat angles P-C4'-P energy: -31.804
tors. eta vs tors. theta energy: -38.274
Dist. restrs. and SS energy: 6.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 471
Temperature: 0.900000
Total energy: -812.218762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.218762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.744179 (E_RNA)
where:
Base-Base interactions energy: -570.857
where: short stacking energy: -230.288
Base-Backbone interact. energy: -0.882
local terms energy: -242.005292
where:
bonds (distance) C4'-P energy: -42.244
bonds (distance) P-C4' energy: -42.548
flat angles C4'-P-C4' energy: -51.570
flat angles P-C4'-P energy: -39.111
tors. eta vs tors. theta energy: -66.532
Dist. restrs. and SS energy: 1.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 471
Temperature: 0.964286
Total energy: -792.691392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.691392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.720480 (E_RNA)
where:
Base-Base interactions energy: -547.491
where: short stacking energy: -239.052
Base-Backbone interact. energy: -1.198
local terms energy: -247.031705
where:
bonds (distance) C4'-P energy: -36.741
bonds (distance) P-C4' energy: -56.577
flat angles C4'-P-C4' energy: -52.054
flat angles P-C4'-P energy: -38.185
tors. eta vs tors. theta energy: -63.475
Dist. restrs. and SS energy: 3.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 471
Temperature: 1.028571
Total energy: -756.164800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.164800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.066803 (E_RNA)
where:
Base-Base interactions energy: -533.246
where: short stacking energy: -222.328
Base-Backbone interact. energy: 0.232
local terms energy: -226.052900
where:
bonds (distance) C4'-P energy: -46.738
bonds (distance) P-C4' energy: -46.513
flat angles C4'-P-C4' energy: -46.702
flat angles P-C4'-P energy: -32.975
tors. eta vs tors. theta energy: -53.125
Dist. restrs. and SS energy: 2.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 471
Temperature: 1.092857
Total energy: -686.043650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.043650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.579529 (E_RNA)
where:
Base-Base interactions energy: -461.931
where: short stacking energy: -227.692
Base-Backbone interact. energy: -0.308
local terms energy: -224.340903
where:
bonds (distance) C4'-P energy: -43.063
bonds (distance) P-C4' energy: -37.427
flat angles C4'-P-C4' energy: -49.731
flat angles P-C4'-P energy: -36.685
tors. eta vs tors. theta energy: -57.435
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 471
Temperature: 1.157143
Total energy: -655.691653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.691653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.935310 (E_RNA)
where:
Base-Base interactions energy: -444.775
where: short stacking energy: -199.497
Base-Backbone interact. energy: -0.437
local terms energy: -211.722968
where:
bonds (distance) C4'-P energy: -38.355
bonds (distance) P-C4' energy: -44.829
flat angles C4'-P-C4' energy: -44.584
flat angles P-C4'-P energy: -26.062
tors. eta vs tors. theta energy: -57.892
Dist. restrs. and SS energy: 1.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 471
Temperature: 1.221429
Total energy: -625.803451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.803451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.856071 (E_RNA)
where:
Base-Base interactions energy: -425.089
where: short stacking energy: -171.950
Base-Backbone interact. energy: -1.748
local terms energy: -200.019274
where:
bonds (distance) C4'-P energy: -42.610
bonds (distance) P-C4' energy: -39.235
flat angles C4'-P-C4' energy: -43.201
flat angles P-C4'-P energy: -35.450
tors. eta vs tors. theta energy: -39.523
Dist. restrs. and SS energy: 1.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 471
Temperature: 1.285714
Total energy: -559.711812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.711812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.847885 (E_RNA)
where:
Base-Base interactions energy: -400.191
where: short stacking energy: -171.188
Base-Backbone interact. energy: 1.329
local terms energy: -163.985779
where:
bonds (distance) C4'-P energy: -39.503
bonds (distance) P-C4' energy: -40.780
flat angles C4'-P-C4' energy: -40.593
flat angles P-C4'-P energy: -10.638
tors. eta vs tors. theta energy: -32.472
Dist. restrs. and SS energy: 3.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 471
Temperature: 1.350000
Total energy: -540.311221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.311221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.532154 (E_RNA)
where:
Base-Base interactions energy: -376.108
where: short stacking energy: -157.835
Base-Backbone interact. energy: 1.832
local terms energy: -168.256706
where:
bonds (distance) C4'-P energy: -33.962
bonds (distance) P-C4' energy: -37.002
flat angles C4'-P-C4' energy: -36.704
flat angles P-C4'-P energy: -30.468
tors. eta vs tors. theta energy: -30.121
Dist. restrs. and SS energy: 2.221 (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: 5
=====================================
Write number: 472
Temperature: 0.900000
Total energy: -811.323584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.323584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.426946 (E_RNA)
where:
Base-Base interactions energy: -567.648
where: short stacking energy: -249.579
Base-Backbone interact. energy: 0.555
local terms energy: -246.334039
where:
bonds (distance) C4'-P energy: -49.388
bonds (distance) P-C4' energy: -45.031
flat angles C4'-P-C4' energy: -51.237
flat angles P-C4'-P energy: -30.571
tors. eta vs tors. theta energy: -70.108
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: 2, replica: 4
=====================================
Write number: 472
Temperature: 0.964286
Total energy: -811.812261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.812261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.915138 (E_RNA)
where:
Base-Base interactions energy: -575.222
where: short stacking energy: -236.184
Base-Backbone interact. energy: -0.361
local terms energy: -237.332024
where:
bonds (distance) C4'-P energy: -44.750
bonds (distance) P-C4' energy: -43.346
flat angles C4'-P-C4' energy: -52.668
flat angles P-C4'-P energy: -33.248
tors. eta vs tors. theta energy: -63.320
Dist. restrs. and SS energy: 1.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 472
Temperature: 1.028571
Total energy: -730.192893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -730.192893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.339338 (E_RNA)
where:
Base-Base interactions energy: -510.464
where: short stacking energy: -204.273
Base-Backbone interact. energy: -2.152
local terms energy: -219.723345
where:
bonds (distance) C4'-P energy: -49.882
bonds (distance) P-C4' energy: -44.188
flat angles C4'-P-C4' energy: -48.302
flat angles P-C4'-P energy: -24.044
tors. eta vs tors. theta energy: -53.307
Dist. restrs. and SS energy: 2.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 472
Temperature: 1.092857
Total energy: -691.281450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.281450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.352572 (E_RNA)
where:
Base-Base interactions energy: -471.341
where: short stacking energy: -220.415
Base-Backbone interact. energy: -0.650
local terms energy: -220.361524
where:
bonds (distance) C4'-P energy: -34.077
bonds (distance) P-C4' energy: -49.255
flat angles C4'-P-C4' energy: -47.239
flat angles P-C4'-P energy: -31.012
tors. eta vs tors. theta energy: -58.779
Dist. restrs. and SS energy: 1.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 472
Temperature: 1.157143
Total energy: -663.265113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.265113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.107566 (E_RNA)
where:
Base-Base interactions energy: -441.250
where: short stacking energy: -211.307
Base-Backbone interact. energy: -0.342
local terms energy: -222.516431
where:
bonds (distance) C4'-P energy: -33.467
bonds (distance) P-C4' energy: -53.999
flat angles C4'-P-C4' energy: -49.722
flat angles P-C4'-P energy: -25.245
tors. eta vs tors. theta energy: -60.084
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: 6, replica: 1
=====================================
Write number: 472
Temperature: 1.221429
Total energy: -608.772730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.772730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.422617 (E_RNA)
where:
Base-Base interactions energy: -415.294
where: short stacking energy: -173.533
Base-Backbone interact. energy: 1.493
local terms energy: -195.621336
where:
bonds (distance) C4'-P energy: -41.500
bonds (distance) P-C4' energy: -52.218
flat angles C4'-P-C4' energy: -32.929
flat angles P-C4'-P energy: -24.704
tors. eta vs tors. theta energy: -44.270
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: 7, replica: 8
=====================================
Write number: 472
Temperature: 1.285714
Total energy: -549.111187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.111187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.158896 (E_RNA)
where:
Base-Base interactions energy: -367.492
where: short stacking energy: -160.963
Base-Backbone interact. energy: -1.118
local terms energy: -184.549235
where:
bonds (distance) C4'-P energy: -38.458
bonds (distance) P-C4' energy: -41.475
flat angles C4'-P-C4' energy: -43.921
flat angles P-C4'-P energy: -27.893
tors. eta vs tors. theta energy: -32.803
Dist. restrs. and SS energy: 4.048 (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: 6
=====================================
Write number: 472
Temperature: 1.350000
Total energy: -535.085569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.085569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.068290 (E_RNA)
where:
Base-Base interactions energy: -362.205
where: short stacking energy: -147.112
Base-Backbone interact. energy: -0.658
local terms energy: -175.205333
where:
bonds (distance) C4'-P energy: -42.377
bonds (distance) P-C4' energy: -37.517
flat angles C4'-P-C4' energy: -38.743
flat angles P-C4'-P energy: -21.570
tors. eta vs tors. theta energy: -34.998
Dist. restrs. and SS energy: 2.983 (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: 473
Temperature: 0.900000
Total energy: -805.653767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.653767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.494376 (E_RNA)
where:
Base-Base interactions energy: -567.483
where: short stacking energy: -238.535
Base-Backbone interact. energy: 0.641
local terms energy: -241.651998
where:
bonds (distance) C4'-P energy: -44.846
bonds (distance) P-C4' energy: -44.236
flat angles C4'-P-C4' energy: -49.057
flat angles P-C4'-P energy: -34.961
tors. eta vs tors. theta energy: -68.553
Dist. restrs. and SS energy: 2.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 473
Temperature: 0.964286
Total energy: -794.401520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.401520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.898837 (E_RNA)
where:
Base-Base interactions energy: -562.213
where: short stacking energy: -230.656
Base-Backbone interact. energy: 0.472
local terms energy: -233.158575
where:
bonds (distance) C4'-P energy: -42.308
bonds (distance) P-C4' energy: -49.535
flat angles C4'-P-C4' energy: -42.892
flat angles P-C4'-P energy: -36.841
tors. eta vs tors. theta energy: -61.582
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: 3
=====================================
Write number: 473
Temperature: 1.028571
Total energy: -715.908907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.908907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.111535 (E_RNA)
where:
Base-Base interactions energy: -496.590
where: short stacking energy: -219.697
Base-Backbone interact. energy: -1.088
local terms energy: -221.434031
where:
bonds (distance) C4'-P energy: -31.349
bonds (distance) P-C4' energy: -49.270
flat angles C4'-P-C4' energy: -47.585
flat angles P-C4'-P energy: -34.383
tors. eta vs tors. theta energy: -58.848
Dist. restrs. and SS energy: 3.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 473
Temperature: 1.092857
Total energy: -664.681923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.681923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.831631 (E_RNA)
where:
Base-Base interactions energy: -451.559
where: short stacking energy: -207.373
Base-Backbone interact. energy: -0.438
local terms energy: -213.834252
where:
bonds (distance) C4'-P energy: -33.100
bonds (distance) P-C4' energy: -35.093
flat angles C4'-P-C4' energy: -48.187
flat angles P-C4'-P energy: -38.374
tors. eta vs tors. theta energy: -59.081
Dist. restrs. and SS energy: 1.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 473
Temperature: 1.157143
Total energy: -674.768107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.768107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.528217 (E_RNA)
where:
Base-Base interactions energy: -462.121
where: short stacking energy: -221.007
Base-Backbone interact. energy: -0.362
local terms energy: -213.045154
where:
bonds (distance) C4'-P energy: -42.935
bonds (distance) P-C4' energy: -37.473
flat angles C4'-P-C4' energy: -46.797
flat angles P-C4'-P energy: -20.795
tors. eta vs tors. theta energy: -65.044
Dist. restrs. and SS energy: 0.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 473
Temperature: 1.221429
Total energy: -594.245892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.245892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.745051 (E_RNA)
where:
Base-Base interactions energy: -390.186
where: short stacking energy: -195.193
Base-Backbone interact. energy: -0.369
local terms energy: -206.190179
where:
bonds (distance) C4'-P energy: -44.685
bonds (distance) P-C4' energy: -38.411
flat angles C4'-P-C4' energy: -40.862
flat angles P-C4'-P energy: -35.913
tors. eta vs tors. theta energy: -46.319
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: 7, replica: 1
=====================================
Write number: 473
Temperature: 1.285714
Total energy: -558.309803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.309803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.238933 (E_RNA)
where:
Base-Base interactions energy: -380.276
where: short stacking energy: -149.418
Base-Backbone interact. energy: -1.289
local terms energy: -177.673628
where:
bonds (distance) C4'-P energy: -27.991
bonds (distance) P-C4' energy: -44.880
flat angles C4'-P-C4' energy: -42.603
flat angles P-C4'-P energy: -26.406
tors. eta vs tors. theta energy: -35.794
Dist. restrs. and SS energy: 0.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 473
Temperature: 1.350000
Total energy: -515.516861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.516861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.196839 (E_RNA)
where:
Base-Base interactions energy: -384.122
where: short stacking energy: -150.202
Base-Backbone interact. energy: -1.122
local terms energy: -130.951976
where:
bonds (distance) C4'-P energy: -22.926
bonds (distance) P-C4' energy: -29.670
flat angles C4'-P-C4' energy: -34.884
flat angles P-C4'-P energy: -19.632
tors. eta vs tors. theta energy: -23.840
Dist. restrs. and SS energy: 0.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 474
Temperature: 0.900000
Total energy: -806.756904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.756904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.303283 (E_RNA)
where:
Base-Base interactions energy: -561.696
where: short stacking energy: -224.630
Base-Backbone interact. energy: -0.731
local terms energy: -245.876949
where:
bonds (distance) C4'-P energy: -45.348
bonds (distance) P-C4' energy: -46.784
flat angles C4'-P-C4' energy: -56.268
flat angles P-C4'-P energy: -36.681
tors. eta vs tors. theta energy: -60.796
Dist. restrs. and SS energy: 1.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 474
Temperature: 0.964286
Total energy: -813.783160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.783160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.010483 (E_RNA)
where:
Base-Base interactions energy: -580.256
where: short stacking energy: -241.202
Base-Backbone interact. energy: 1.457
local terms energy: -236.211488
where:
bonds (distance) C4'-P energy: -37.662
bonds (distance) P-C4' energy: -47.640
flat angles C4'-P-C4' energy: -51.227
flat angles P-C4'-P energy: -32.663
tors. eta vs tors. theta energy: -67.020
Dist. restrs. and SS energy: 1.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 474
Temperature: 1.028571
Total energy: -719.293279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.293279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.181474 (E_RNA)
where:
Base-Base interactions energy: -506.026
where: short stacking energy: -206.972
Base-Backbone interact. energy: -0.360
local terms energy: -215.794801
where:
bonds (distance) C4'-P energy: -42.776
bonds (distance) P-C4' energy: -46.887
flat angles C4'-P-C4' energy: -45.295
flat angles P-C4'-P energy: -33.648
tors. eta vs tors. theta energy: -47.188
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: 4, replica: 2
=====================================
Write number: 474
Temperature: 1.092857
Total energy: -665.241561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.241561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.302383 (E_RNA)
where:
Base-Base interactions energy: -451.092
where: short stacking energy: -208.886
Base-Backbone interact. energy: -0.709
local terms energy: -214.501462
where:
bonds (distance) C4'-P energy: -36.869
bonds (distance) P-C4' energy: -40.808
flat angles C4'-P-C4' energy: -47.639
flat angles P-C4'-P energy: -26.873
tors. eta vs tors. theta energy: -62.312
Dist. restrs. and SS energy: 1.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 474
Temperature: 1.157143
Total energy: -668.183516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.183516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.357434 (E_RNA)
where:
Base-Base interactions energy: -460.531
where: short stacking energy: -189.178
Base-Backbone interact. energy: -1.709
local terms energy: -206.117572
where:
bonds (distance) C4'-P energy: -40.736
bonds (distance) P-C4' energy: -42.762
flat angles C4'-P-C4' energy: -45.308
flat angles P-C4'-P energy: -28.160
tors. eta vs tors. theta energy: -49.152
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: 8
=====================================
Write number: 474
Temperature: 1.221429
Total energy: -556.675016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.675016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.356418 (E_RNA)
where:
Base-Base interactions energy: -377.382
where: short stacking energy: -182.261
Base-Backbone interact. energy: -0.431
local terms energy: -180.543831
where:
bonds (distance) C4'-P energy: -34.839
bonds (distance) P-C4' energy: -44.920
flat angles C4'-P-C4' energy: -38.625
flat angles P-C4'-P energy: -26.893
tors. eta vs tors. theta energy: -35.267
Dist. restrs. and SS energy: 1.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 474
Temperature: 1.285714
Total energy: -561.160369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.160369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.993646 (E_RNA)
where:
Base-Base interactions energy: -392.822
where: short stacking energy: -153.075
Base-Backbone interact. energy: -1.707
local terms energy: -167.464821
where:
bonds (distance) C4'-P energy: -35.958
bonds (distance) P-C4' energy: -30.320
flat angles C4'-P-C4' energy: -46.615
flat angles P-C4'-P energy: -16.117
tors. eta vs tors. theta energy: -38.456
Dist. restrs. and SS energy: 0.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 474
Temperature: 1.350000
Total energy: -548.544005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.544005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.571490 (E_RNA)
where:
Base-Base interactions energy: -392.773
where: short stacking energy: -160.631
Base-Backbone interact. energy: 0.130
local terms energy: -157.928229
where:
bonds (distance) C4'-P energy: -33.569
bonds (distance) P-C4' energy: -37.015
flat angles C4'-P-C4' energy: -36.973
flat angles P-C4'-P energy: -15.295
tors. eta vs tors. theta energy: -35.076
Dist. restrs. and SS energy: 2.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 475
Temperature: 0.900000
Total energy: -811.724706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.724706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.160066 (E_RNA)
where:
Base-Base interactions energy: -569.047
where: short stacking energy: -229.422
Base-Backbone interact. energy: -0.697
local terms energy: -244.416140
where:
bonds (distance) C4'-P energy: -49.152
bonds (distance) P-C4' energy: -47.472
flat angles C4'-P-C4' energy: -50.277
flat angles P-C4'-P energy: -35.327
tors. eta vs tors. theta energy: -62.187
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: 2, replica: 4
=====================================
Write number: 475
Temperature: 0.964286
Total energy: -820.591188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.591188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.294327 (E_RNA)
where:
Base-Base interactions energy: -571.084
where: short stacking energy: -240.540
Base-Backbone interact. energy: -1.637
local terms energy: -249.573069
where:
bonds (distance) C4'-P energy: -41.621
bonds (distance) P-C4' energy: -52.106
flat angles C4'-P-C4' energy: -56.070
flat angles P-C4'-P energy: -35.362
tors. eta vs tors. theta energy: -64.414
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: 3, replica: 3
=====================================
Write number: 475
Temperature: 1.028571
Total energy: -733.590415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -733.590415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -735.938763 (E_RNA)
where:
Base-Base interactions energy: -509.635
where: short stacking energy: -214.598
Base-Backbone interact. energy: -0.444
local terms energy: -225.859237
where:
bonds (distance) C4'-P energy: -46.781
bonds (distance) P-C4' energy: -42.465
flat angles C4'-P-C4' energy: -45.455
flat angles P-C4'-P energy: -33.932
tors. eta vs tors. theta energy: -57.227
Dist. restrs. and SS energy: 2.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 475
Temperature: 1.092857
Total energy: -715.720683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.720683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.770526 (E_RNA)
where:
Base-Base interactions energy: -498.776
where: short stacking energy: -212.954
Base-Backbone interact. energy: -0.030
local terms energy: -217.964994
where:
bonds (distance) C4'-P energy: -41.959
bonds (distance) P-C4' energy: -40.526
flat angles C4'-P-C4' energy: -51.512
flat angles P-C4'-P energy: -25.380
tors. eta vs tors. theta energy: -58.588
Dist. restrs. and SS energy: 1.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 475
Temperature: 1.157143
Total energy: -655.219937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.219937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.656795 (E_RNA)
where:
Base-Base interactions energy: -458.902
where: short stacking energy: -211.536
Base-Backbone interact. energy: 0.178
local terms energy: -197.933082
where:
bonds (distance) C4'-P energy: -41.693
bonds (distance) P-C4' energy: -37.586
flat angles C4'-P-C4' energy: -38.566
flat angles P-C4'-P energy: -27.605
tors. eta vs tors. theta energy: -52.482
Dist. restrs. and SS energy: 1.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 475
Temperature: 1.221429
Total energy: -587.782904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.782904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.572693 (E_RNA)
where:
Base-Base interactions energy: -384.967
where: short stacking energy: -183.451
Base-Backbone interact. energy: 0.845
local terms energy: -204.450964
where:
bonds (distance) C4'-P energy: -38.101
bonds (distance) P-C4' energy: -48.968
flat angles C4'-P-C4' energy: -47.945
flat angles P-C4'-P energy: -24.259
tors. eta vs tors. theta energy: -45.177
Dist. restrs. and SS energy: 0.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 475
Temperature: 1.285714
Total energy: -577.694609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.694609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.710366 (E_RNA)
where:
Base-Base interactions energy: -390.012
where: short stacking energy: -148.924
Base-Backbone interact. energy: -2.068
local terms energy: -186.630634
where:
bonds (distance) C4'-P energy: -41.042
bonds (distance) P-C4' energy: -40.314
flat angles C4'-P-C4' energy: -34.439
flat angles P-C4'-P energy: -33.298
tors. eta vs tors. theta energy: -37.537
Dist. restrs. and SS energy: 1.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 475
Temperature: 1.350000
Total energy: -525.969691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.969691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.367172 (E_RNA)
where:
Base-Base interactions energy: -370.971
where: short stacking energy: -161.743
Base-Backbone interact. energy: 2.104
local terms energy: -158.500491
where:
bonds (distance) C4'-P energy: -33.623
bonds (distance) P-C4' energy: -25.578
flat angles C4'-P-C4' energy: -36.854
flat angles P-C4'-P energy: -28.343
tors. eta vs tors. theta energy: -34.103
Dist. restrs. and SS energy: 1.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 476
Temperature: 0.900000
Total energy: -826.785904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.785904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.026135 (E_RNA)
where:
Base-Base interactions energy: -576.701
where: short stacking energy: -228.022
Base-Backbone interact. energy: -1.715
local terms energy: -249.610517
where:
bonds (distance) C4'-P energy: -48.249
bonds (distance) P-C4' energy: -48.743
flat angles C4'-P-C4' energy: -49.461
flat angles P-C4'-P energy: -40.170
tors. eta vs tors. theta energy: -62.987
Dist. restrs. and SS energy: 1.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 476
Temperature: 0.964286
Total energy: -805.823690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.823690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.760747 (E_RNA)
where:
Base-Base interactions energy: -573.965
where: short stacking energy: -238.291
Base-Backbone interact. energy: -0.811
local terms energy: -232.984811
where:
bonds (distance) C4'-P energy: -36.035
bonds (distance) P-C4' energy: -49.963
flat angles C4'-P-C4' energy: -56.138
flat angles P-C4'-P energy: -27.027
tors. eta vs tors. theta energy: -63.822
Dist. restrs. and SS energy: 1.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 476
Temperature: 1.028571
Total energy: -755.783046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.783046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.748088 (E_RNA)
where:
Base-Base interactions energy: -534.102
where: short stacking energy: -235.097
Base-Backbone interact. energy: -1.769
local terms energy: -221.877333
where:
bonds (distance) C4'-P energy: -46.694
bonds (distance) P-C4' energy: -41.268
flat angles C4'-P-C4' energy: -50.145
flat angles P-C4'-P energy: -29.933
tors. eta vs tors. theta energy: -53.838
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: 4, replica: 7
=====================================
Write number: 476
Temperature: 1.092857
Total energy: -741.293357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.293357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -742.013182 (E_RNA)
where:
Base-Base interactions energy: -522.985
where: short stacking energy: -231.006
Base-Backbone interact. energy: -0.475
local terms energy: -218.553533
where:
bonds (distance) C4'-P energy: -37.639
bonds (distance) P-C4' energy: -40.140
flat angles C4'-P-C4' energy: -50.703
flat angles P-C4'-P energy: -26.551
tors. eta vs tors. theta energy: -63.519
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: 5, replica: 2
=====================================
Write number: 476
Temperature: 1.157143
Total energy: -632.283485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.283485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.903740 (E_RNA)
where:
Base-Base interactions energy: -437.169
where: short stacking energy: -196.920
Base-Backbone interact. energy: -0.976
local terms energy: -194.759124
where:
bonds (distance) C4'-P energy: -42.986
bonds (distance) P-C4' energy: -36.876
flat angles C4'-P-C4' energy: -43.570
flat angles P-C4'-P energy: -29.016
tors. eta vs tors. theta energy: -42.310
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: 476
Temperature: 1.221429
Total energy: -598.396240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.396240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.434001 (E_RNA)
where:
Base-Base interactions energy: -412.180
where: short stacking energy: -184.437
Base-Backbone interact. energy: -1.547
local terms energy: -186.707680
where:
bonds (distance) C4'-P energy: -34.733
bonds (distance) P-C4' energy: -38.747
flat angles C4'-P-C4' energy: -40.184
flat angles P-C4'-P energy: -18.346
tors. eta vs tors. theta energy: -54.697
Dist. restrs. and SS energy: 2.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 476
Temperature: 1.285714
Total energy: -560.903865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.903865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.994082 (E_RNA)
where:
Base-Base interactions energy: -407.340
where: short stacking energy: -175.482
Base-Backbone interact. energy: 0.384
local terms energy: -155.038248
where:
bonds (distance) C4'-P energy: -28.961
bonds (distance) P-C4' energy: -35.574
flat angles C4'-P-C4' energy: -35.135
flat angles P-C4'-P energy: -20.282
tors. eta vs tors. theta energy: -35.087
Dist. restrs. and SS energy: 1.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 476
Temperature: 1.350000
Total energy: -531.792110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.792110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.833056 (E_RNA)
where:
Base-Base interactions energy: -367.660
where: short stacking energy: -164.591
Base-Backbone interact. energy: -0.107
local terms energy: -166.065489
where:
bonds (distance) C4'-P energy: -43.991
bonds (distance) P-C4' energy: -26.522
flat angles C4'-P-C4' energy: -41.590
flat angles P-C4'-P energy: -22.312
tors. eta vs tors. theta energy: -31.650
Dist. restrs. and SS energy: 2.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 477
Temperature: 0.900000
Total energy: -827.894551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.894551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.125840 (E_RNA)
where:
Base-Base interactions energy: -580.580
where: short stacking energy: -240.162
Base-Backbone interact. energy: -0.624
local terms energy: -247.922210
where:
bonds (distance) C4'-P energy: -48.298
bonds (distance) P-C4' energy: -48.642
flat angles C4'-P-C4' energy: -57.449
flat angles P-C4'-P energy: -29.019
tors. eta vs tors. theta energy: -64.514
Dist. restrs. and SS energy: 1.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 477
Temperature: 0.964286
Total energy: -792.879803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.879803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.923917 (E_RNA)
where:
Base-Base interactions energy: -558.502
where: short stacking energy: -230.350
Base-Backbone interact. energy: -0.522
local terms energy: -235.899114
where:
bonds (distance) C4'-P energy: -41.931
bonds (distance) P-C4' energy: -48.275
flat angles C4'-P-C4' energy: -43.096
flat angles P-C4'-P energy: -34.690
tors. eta vs tors. theta energy: -67.907
Dist. restrs. and SS energy: 2.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 477
Temperature: 1.028571
Total energy: -753.867694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.867694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.691866 (E_RNA)
where:
Base-Base interactions energy: -536.884
where: short stacking energy: -234.519
Base-Backbone interact. energy: -0.427
local terms energy: -218.380887
where:
bonds (distance) C4'-P energy: -37.779
bonds (distance) P-C4' energy: -39.134
flat angles C4'-P-C4' energy: -45.227
flat angles P-C4'-P energy: -39.959
tors. eta vs tors. theta energy: -56.282
Dist. restrs. and SS energy: 1.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 477
Temperature: 1.092857
Total energy: -747.445826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.445826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.642260 (E_RNA)
where:
Base-Base interactions energy: -525.032
where: short stacking energy: -234.437
Base-Backbone interact. energy: -0.282
local terms energy: -223.328232
where:
bonds (distance) C4'-P energy: -49.931
bonds (distance) P-C4' energy: -31.823
flat angles C4'-P-C4' energy: -50.431
flat angles P-C4'-P energy: -26.671
tors. eta vs tors. theta energy: -64.472
Dist. restrs. and SS energy: 1.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 477
Temperature: 1.157143
Total energy: -625.396166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.396166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.163878 (E_RNA)
where:
Base-Base interactions energy: -439.980
where: short stacking energy: -193.758
Base-Backbone interact. energy: 0.245
local terms energy: -186.429137
where:
bonds (distance) C4'-P energy: -36.548
bonds (distance) P-C4' energy: -37.349
flat angles C4'-P-C4' energy: -34.885
flat angles P-C4'-P energy: -28.464
tors. eta vs tors. theta energy: -49.182
Dist. restrs. and SS energy: 0.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 477
Temperature: 1.221429
Total energy: -590.772325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.772325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.857741 (E_RNA)
where:
Base-Base interactions energy: -412.473
where: short stacking energy: -178.582
Base-Backbone interact. energy: -0.518
local terms energy: -178.866636
where:
bonds (distance) C4'-P energy: -38.209
bonds (distance) P-C4' energy: -36.546
flat angles C4'-P-C4' energy: -40.096
flat angles P-C4'-P energy: -17.925
tors. eta vs tors. theta energy: -46.089
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: 7, replica: 1
=====================================
Write number: 477
Temperature: 1.285714
Total energy: -543.548161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.548161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.781024 (E_RNA)
where:
Base-Base interactions energy: -370.718
where: short stacking energy: -138.759
Base-Backbone interact. energy: 1.287
local terms energy: -175.349935
where:
bonds (distance) C4'-P energy: -44.908
bonds (distance) P-C4' energy: -31.710
flat angles C4'-P-C4' energy: -39.563
flat angles P-C4'-P energy: -31.328
tors. eta vs tors. theta energy: -27.841
Dist. restrs. and SS energy: 1.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 477
Temperature: 1.350000
Total energy: -505.520362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.520362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.348633 (E_RNA)
where:
Base-Base interactions energy: -355.817
where: short stacking energy: -134.789
Base-Backbone interact. energy: -1.556
local terms energy: -149.976133
where:
bonds (distance) C4'-P energy: -39.457
bonds (distance) P-C4' energy: -40.399
flat angles C4'-P-C4' energy: -29.207
flat angles P-C4'-P energy: -23.981
tors. eta vs tors. theta energy: -16.933
Dist. restrs. and SS energy: 1.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 478
Temperature: 0.900000
Total energy: -840.871004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.871004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.776088 (E_RNA)
where:
Base-Base interactions energy: -589.774
where: short stacking energy: -251.007
Base-Backbone interact. energy: -0.441
local terms energy: -251.561494
where:
bonds (distance) C4'-P energy: -47.615
bonds (distance) P-C4' energy: -48.758
flat angles C4'-P-C4' energy: -51.242
flat angles P-C4'-P energy: -38.402
tors. eta vs tors. theta energy: -65.546
Dist. restrs. and SS energy: 0.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 478
Temperature: 0.964286
Total energy: -782.914190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.914190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.357008 (E_RNA)
where:
Base-Base interactions energy: -539.443
where: short stacking energy: -225.707
Base-Backbone interact. energy: -1.307
local terms energy: -248.607067
where:
bonds (distance) C4'-P energy: -47.318
bonds (distance) P-C4' energy: -53.207
flat angles C4'-P-C4' energy: -46.725
flat angles P-C4'-P energy: -34.820
tors. eta vs tors. theta energy: -66.537
Dist. restrs. and SS energy: 6.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 478
Temperature: 1.028571
Total energy: -744.554835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -744.554835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.455966 (E_RNA)
where:
Base-Base interactions energy: -513.076
where: short stacking energy: -211.451
Base-Backbone interact. energy: -0.627
local terms energy: -231.753125
where:
bonds (distance) C4'-P energy: -44.351
bonds (distance) P-C4' energy: -46.145
flat angles C4'-P-C4' energy: -51.511
flat angles P-C4'-P energy: -34.518
tors. eta vs tors. theta energy: -55.228
Dist. restrs. and SS energy: 0.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 478
Temperature: 1.092857
Total energy: -728.029351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.029351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -731.259862 (E_RNA)
where:
Base-Base interactions energy: -527.426
where: short stacking energy: -222.011
Base-Backbone interact. energy: 3.056
local terms energy: -206.889436
where:
bonds (distance) C4'-P energy: -29.431
bonds (distance) P-C4' energy: -35.959
flat angles C4'-P-C4' energy: -50.709
flat angles P-C4'-P energy: -33.410
tors. eta vs tors. theta energy: -57.380
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: 5, replica: 8
=====================================
Write number: 478
Temperature: 1.157143
Total energy: -586.828767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.828767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.714498 (E_RNA)
where:
Base-Base interactions energy: -402.592
where: short stacking energy: -170.505
Base-Backbone interact. energy: -0.893
local terms energy: -185.229778
where:
bonds (distance) C4'-P energy: -37.732
bonds (distance) P-C4' energy: -39.372
flat angles C4'-P-C4' energy: -39.389
flat angles P-C4'-P energy: -27.002
tors. eta vs tors. theta energy: -41.735
Dist. restrs. and SS energy: 1.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 478
Temperature: 1.221429
Total energy: -630.680686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.680686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.846336 (E_RNA)
where:
Base-Base interactions energy: -437.578
where: short stacking energy: -196.542
Base-Backbone interact. energy: -0.141
local terms energy: -195.127596
where:
bonds (distance) C4'-P energy: -32.976
bonds (distance) P-C4' energy: -30.199
flat angles C4'-P-C4' energy: -45.042
flat angles P-C4'-P energy: -34.748
tors. eta vs tors. theta energy: -52.163
Dist. restrs. and SS energy: 2.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 478
Temperature: 1.285714
Total energy: -558.793840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.793840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.548168 (E_RNA)
where:
Base-Base interactions energy: -389.758
where: short stacking energy: -159.793
Base-Backbone interact. energy: -0.186
local terms energy: -170.604212
where:
bonds (distance) C4'-P energy: -37.554
bonds (distance) P-C4' energy: -38.149
flat angles C4'-P-C4' energy: -43.723
flat angles P-C4'-P energy: -15.386
tors. eta vs tors. theta energy: -35.793
Dist. restrs. and SS energy: 1.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 478
Temperature: 1.350000
Total energy: -534.132576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.132576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.444054 (E_RNA)
where:
Base-Base interactions energy: -363.395
where: short stacking energy: -148.640
Base-Backbone interact. energy: 0.147
local terms energy: -172.196456
where:
bonds (distance) C4'-P energy: -38.385
bonds (distance) P-C4' energy: -34.313
flat angles C4'-P-C4' energy: -46.196
flat angles P-C4'-P energy: -22.428
tors. eta vs tors. theta energy: -30.875
Dist. restrs. and SS energy: 1.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 479
Temperature: 0.900000
Total energy: -829.879386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.879386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.770068 (E_RNA)
where:
Base-Base interactions energy: -569.377
where: short stacking energy: -243.650
Base-Backbone interact. energy: -0.715
local terms energy: -260.677600
where:
bonds (distance) C4'-P energy: -49.379
bonds (distance) P-C4' energy: -53.314
flat angles C4'-P-C4' energy: -50.893
flat angles P-C4'-P energy: -38.522
tors. eta vs tors. theta energy: -68.569
Dist. restrs. and SS energy: 0.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 479
Temperature: 0.964286
Total energy: -784.343480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.343480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.456962 (E_RNA)
where:
Base-Base interactions energy: -562.230
where: short stacking energy: -234.071
Base-Backbone interact. energy: -1.614
local terms energy: -225.613705
where:
bonds (distance) C4'-P energy: -46.990
bonds (distance) P-C4' energy: -41.133
flat angles C4'-P-C4' energy: -46.007
flat angles P-C4'-P energy: -24.160
tors. eta vs tors. theta energy: -67.324
Dist. restrs. and SS energy: 5.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 479
Temperature: 1.028571
Total energy: -764.258433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.258433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.539494 (E_RNA)
where:
Base-Base interactions energy: -533.762
where: short stacking energy: -233.467
Base-Backbone interact. energy: -1.466
local terms energy: -230.311384
where:
bonds (distance) C4'-P energy: -39.581
bonds (distance) P-C4' energy: -39.675
flat angles C4'-P-C4' energy: -47.777
flat angles P-C4'-P energy: -37.801
tors. eta vs tors. theta energy: -65.478
Dist. restrs. and SS energy: 1.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 479
Temperature: 1.092857
Total energy: -727.201658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.201658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.532231 (E_RNA)
where:
Base-Base interactions energy: -521.484
where: short stacking energy: -231.665
Base-Backbone interact. energy: 0.259
local terms energy: -208.307904
where:
bonds (distance) C4'-P energy: -31.397
bonds (distance) P-C4' energy: -39.197
flat angles C4'-P-C4' energy: -48.212
flat angles P-C4'-P energy: -32.200
tors. eta vs tors. theta energy: -57.302
Dist. restrs. and SS energy: 2.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 479
Temperature: 1.157143
Total energy: -620.342832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.342832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.833266 (E_RNA)
where:
Base-Base interactions energy: -420.359
where: short stacking energy: -181.579
Base-Backbone interact. energy: -0.302
local terms energy: -201.172483
where:
bonds (distance) C4'-P energy: -42.933
bonds (distance) P-C4' energy: -42.576
flat angles C4'-P-C4' energy: -48.347
flat angles P-C4'-P energy: -23.990
tors. eta vs tors. theta energy: -43.326
Dist. restrs. and SS energy: 1.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 479
Temperature: 1.221429
Total energy: -628.266940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.266940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.151346 (E_RNA)
where:
Base-Base interactions energy: -419.596
where: short stacking energy: -189.985
Base-Backbone interact. energy: -0.549
local terms energy: -209.006290
where:
bonds (distance) C4'-P energy: -42.732
bonds (distance) P-C4' energy: -33.604
flat angles C4'-P-C4' energy: -40.924
flat angles P-C4'-P energy: -33.788
tors. eta vs tors. theta energy: -57.958
Dist. restrs. and SS energy: 0.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 479
Temperature: 1.285714
Total energy: -558.974740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.974740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.931923 (E_RNA)
where:
Base-Base interactions energy: -389.697
where: short stacking energy: -172.773
Base-Backbone interact. energy: 2.630
local terms energy: -172.864760
where:
bonds (distance) C4'-P energy: -35.543
bonds (distance) P-C4' energy: -30.532
flat angles C4'-P-C4' energy: -41.262
flat angles P-C4'-P energy: -24.863
tors. eta vs tors. theta energy: -40.664
Dist. restrs. and SS energy: 0.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 479
Temperature: 1.350000
Total energy: -514.592182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.592182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.678720 (E_RNA)
where:
Base-Base interactions energy: -348.308
where: short stacking energy: -133.435
Base-Backbone interact. energy: 0.427
local terms energy: -169.265490
where:
bonds (distance) C4'-P energy: -34.689
bonds (distance) P-C4' energy: -41.531
flat angles C4'-P-C4' energy: -38.250
flat angles P-C4'-P energy: -29.561
tors. eta vs tors. theta energy: -25.235
Dist. restrs. and SS energy: 1.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.468 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 480
Temperature: 0.900000
Total energy: -811.274646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.274646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.354480 (E_RNA)
where:
Base-Base interactions energy: -576.616
where: short stacking energy: -244.922
Base-Backbone interact. energy: 0.603
local terms energy: -239.341242
where:
bonds (distance) C4'-P energy: -44.891
bonds (distance) P-C4' energy: -48.034
flat angles C4'-P-C4' energy: -51.302
flat angles P-C4'-P energy: -28.593
tors. eta vs tors. theta energy: -66.521
Dist. restrs. and SS energy: 4.080 (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: 4
=====================================
Write number: 480
Temperature: 0.964286
Total energy: -793.766355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.766355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.704226 (E_RNA)
where:
Base-Base interactions energy: -553.250
where: short stacking energy: -227.343
Base-Backbone interact. energy: -0.292
local terms energy: -242.162200
where:
bonds (distance) C4'-P energy: -45.729
bonds (distance) P-C4' energy: -47.266
flat angles C4'-P-C4' energy: -49.014
flat angles P-C4'-P energy: -37.488
tors. eta vs tors. theta energy: -62.664
Dist. restrs. and SS energy: 1.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 480
Temperature: 1.028571
Total energy: -736.551565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -736.551565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -737.658804 (E_RNA)
where:
Base-Base interactions energy: -504.551
where: short stacking energy: -219.606
Base-Backbone interact. energy: -1.506
local terms energy: -231.601869
where:
bonds (distance) C4'-P energy: -41.825
bonds (distance) P-C4' energy: -45.372
flat angles C4'-P-C4' energy: -52.066
flat angles P-C4'-P energy: -33.006
tors. eta vs tors. theta energy: -59.333
Dist. restrs. and SS energy: 1.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 480
Temperature: 1.092857
Total energy: -735.730162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -735.730162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.833291 (E_RNA)
where:
Base-Base interactions energy: -509.101
where: short stacking energy: -216.500
Base-Backbone interact. energy: -1.133
local terms energy: -228.599163
where:
bonds (distance) C4'-P energy: -43.870
bonds (distance) P-C4' energy: -42.940
flat angles C4'-P-C4' energy: -50.833
flat angles P-C4'-P energy: -36.041
tors. eta vs tors. theta energy: -54.916
Dist. restrs. and SS energy: 3.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 480
Temperature: 1.157143
Total energy: -628.638545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.638545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.139185 (E_RNA)
where:
Base-Base interactions energy: -429.082
where: short stacking energy: -194.073
Base-Backbone interact. energy: 3.583
local terms energy: -204.640345
where:
bonds (distance) C4'-P energy: -45.506
bonds (distance) P-C4' energy: -38.484
flat angles C4'-P-C4' energy: -43.289
flat angles P-C4'-P energy: -29.424
tors. eta vs tors. theta energy: -47.937
Dist. restrs. and SS energy: 1.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 480
Temperature: 1.221429
Total energy: -610.928384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.928384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.602314 (E_RNA)
where:
Base-Base interactions energy: -412.831
where: short stacking energy: -178.777
Base-Backbone interact. energy: -2.434
local terms energy: -196.337563
where:
bonds (distance) C4'-P energy: -38.488
bonds (distance) P-C4' energy: -47.368
flat angles C4'-P-C4' energy: -43.641
flat angles P-C4'-P energy: -19.551
tors. eta vs tors. theta energy: -47.291
Dist. restrs. and SS energy: 0.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 480
Temperature: 1.285714
Total energy: -570.007014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.007014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.394822 (E_RNA)
where:
Base-Base interactions energy: -394.064
where: short stacking energy: -155.200
Base-Backbone interact. energy: -1.082
local terms energy: -176.248765
where:
bonds (distance) C4'-P energy: -44.540
bonds (distance) P-C4' energy: -40.502
flat angles C4'-P-C4' energy: -35.322
flat angles P-C4'-P energy: -21.410
tors. eta vs tors. theta energy: -34.475
Dist. restrs. and SS energy: 1.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 480
Temperature: 1.350000
Total energy: -495.816267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.816267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.365771 (E_RNA)
where:
Base-Base interactions energy: -340.046
where: short stacking energy: -144.098
Base-Backbone interact. energy: 0.999
local terms energy: -163.318497
where:
bonds (distance) C4'-P energy: -35.369
bonds (distance) P-C4' energy: -37.929
flat angles C4'-P-C4' energy: -38.607
flat angles P-C4'-P energy: -23.343
tors. eta vs tors. theta energy: -28.071
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: 5
=====================================
Write number: 481
Temperature: 0.900000
Total energy: -807.965041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.965041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.444479 (E_RNA)
where:
Base-Base interactions energy: -572.007
where: short stacking energy: -233.134
Base-Backbone interact. energy: -2.073
local terms energy: -236.363645
where:
bonds (distance) C4'-P energy: -41.415
bonds (distance) P-C4' energy: -44.845
flat angles C4'-P-C4' energy: -48.948
flat angles P-C4'-P energy: -37.563
tors. eta vs tors. theta energy: -63.592
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: 2, replica: 4
=====================================
Write number: 481
Temperature: 0.964286
Total energy: -807.020212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.020212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.272377 (E_RNA)
where:
Base-Base interactions energy: -581.807
where: short stacking energy: -221.610
Base-Backbone interact. energy: -3.272
local terms energy: -223.193195
where:
bonds (distance) C4'-P energy: -37.198
bonds (distance) P-C4' energy: -46.302
flat angles C4'-P-C4' energy: -45.632
flat angles P-C4'-P energy: -28.114
tors. eta vs tors. theta energy: -65.947
Dist. restrs. and SS energy: 1.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 481
Temperature: 1.028571
Total energy: -734.100299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -734.100299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -734.906381 (E_RNA)
where:
Base-Base interactions energy: -506.150
where: short stacking energy: -217.933
Base-Backbone interact. energy: -0.241
local terms energy: -228.514780
where:
bonds (distance) C4'-P energy: -43.708
bonds (distance) P-C4' energy: -43.675
flat angles C4'-P-C4' energy: -46.988
flat angles P-C4'-P energy: -34.439
tors. eta vs tors. theta energy: -59.705
Dist. restrs. and SS energy: 0.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 481
Temperature: 1.092857
Total energy: -724.774979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -724.774979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.003091 (E_RNA)
where:
Base-Base interactions energy: -511.414
where: short stacking energy: -215.788
Base-Backbone interact. energy: -0.134
local terms energy: -216.454792
where:
bonds (distance) C4'-P energy: -48.152
bonds (distance) P-C4' energy: -44.170
flat angles C4'-P-C4' energy: -42.640
flat angles P-C4'-P energy: -27.647
tors. eta vs tors. theta energy: -53.845
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: 2
=====================================
Write number: 481
Temperature: 1.157143
Total energy: -649.208313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.208313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.604989 (E_RNA)
where:
Base-Base interactions energy: -422.452
where: short stacking energy: -181.054
Base-Backbone interact. energy: -0.032
local terms energy: -228.121129
where:
bonds (distance) C4'-P energy: -47.097
bonds (distance) P-C4' energy: -53.313
flat angles C4'-P-C4' energy: -43.995
flat angles P-C4'-P energy: -30.463
tors. eta vs tors. theta energy: -53.252
Dist. restrs. and SS energy: 1.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 481
Temperature: 1.221429
Total energy: -588.823782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.823782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.355140 (E_RNA)
where:
Base-Base interactions energy: -403.893
where: short stacking energy: -158.017
Base-Backbone interact. energy: -1.405
local terms energy: -185.056744
where:
bonds (distance) C4'-P energy: -35.416
bonds (distance) P-C4' energy: -42.400
flat angles C4'-P-C4' energy: -40.273
flat angles P-C4'-P energy: -29.924
tors. eta vs tors. theta energy: -37.043
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: 7, replica: 1
=====================================
Write number: 481
Temperature: 1.285714
Total energy: -597.215141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.215141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.896280 (E_RNA)
where:
Base-Base interactions energy: -406.579
where: short stacking energy: -159.808
Base-Backbone interact. energy: -1.687
local terms energy: -189.629616
where:
bonds (distance) C4'-P energy: -29.934
bonds (distance) P-C4' energy: -34.658
flat angles C4'-P-C4' energy: -49.221
flat angles P-C4'-P energy: -36.810
tors. eta vs tors. theta energy: -39.006
Dist. restrs. and SS energy: 0.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 481
Temperature: 1.350000
Total energy: -479.243171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.243171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.193413 (E_RNA)
where:
Base-Base interactions energy: -318.278
where: short stacking energy: -121.135
Base-Backbone interact. energy: -1.342
local terms energy: -168.573724
where:
bonds (distance) C4'-P energy: -42.008
bonds (distance) P-C4' energy: -36.897
flat angles C4'-P-C4' energy: -34.811
flat angles P-C4'-P energy: -34.069
tors. eta vs tors. theta energy: -20.789
Dist. restrs. and SS energy: 8.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 482
Temperature: 0.900000
Total energy: -829.336707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.336707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.728867 (E_RNA)
where:
Base-Base interactions energy: -587.864
where: short stacking energy: -237.887
Base-Backbone interact. energy: -0.904
local terms energy: -241.960991
where:
bonds (distance) C4'-P energy: -40.288
bonds (distance) P-C4' energy: -53.024
flat angles C4'-P-C4' energy: -51.419
flat angles P-C4'-P energy: -33.182
tors. eta vs tors. theta energy: -64.048
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: 5
=====================================
Write number: 482
Temperature: 0.964286
Total energy: -812.109876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.109876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.855078 (E_RNA)
where:
Base-Base interactions energy: -575.948
where: short stacking energy: -229.896
Base-Backbone interact. energy: -0.103
local terms energy: -239.803939
where:
bonds (distance) C4'-P energy: -49.826
bonds (distance) P-C4' energy: -40.647
flat angles C4'-P-C4' energy: -51.630
flat angles P-C4'-P energy: -30.166
tors. eta vs tors. theta energy: -67.535
Dist. restrs. and SS energy: 3.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 482
Temperature: 1.028571
Total energy: -737.860668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.860668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.799769 (E_RNA)
where:
Base-Base interactions energy: -515.444
where: short stacking energy: -234.884
Base-Backbone interact. energy: -0.312
local terms energy: -223.043653
where:
bonds (distance) C4'-P energy: -27.815
bonds (distance) P-C4' energy: -40.165
flat angles C4'-P-C4' energy: -46.768
flat angles P-C4'-P energy: -39.520
tors. eta vs tors. theta energy: -68.776
Dist. restrs. and SS energy: 0.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 482
Temperature: 1.092857
Total energy: -713.088629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.088629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.209613 (E_RNA)
where:
Base-Base interactions energy: -505.012
where: short stacking energy: -197.094
Base-Backbone interact. energy: 6.632
local terms energy: -217.829577
where:
bonds (distance) C4'-P energy: -44.642
bonds (distance) P-C4' energy: -36.721
flat angles C4'-P-C4' energy: -41.116
flat angles P-C4'-P energy: -37.844
tors. eta vs tors. theta energy: -57.507
Dist. restrs. and SS energy: 3.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 482
Temperature: 1.157143
Total energy: -626.904544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.904544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.548350 (E_RNA)
where:
Base-Base interactions energy: -437.484
where: short stacking energy: -186.040
Base-Backbone interact. energy: -0.824
local terms energy: -189.239767
where:
bonds (distance) C4'-P energy: -40.025
bonds (distance) P-C4' energy: -38.928
flat angles C4'-P-C4' energy: -40.320
flat angles P-C4'-P energy: -26.584
tors. eta vs tors. theta energy: -43.382
Dist. restrs. and SS energy: 0.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 482
Temperature: 1.221429
Total energy: -581.277881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.277881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.241729 (E_RNA)
where:
Base-Base interactions energy: -406.546
where: short stacking energy: -179.680
Base-Backbone interact. energy: -0.587
local terms energy: -175.108567
where:
bonds (distance) C4'-P energy: -29.785
bonds (distance) P-C4' energy: -35.894
flat angles C4'-P-C4' energy: -43.915
flat angles P-C4'-P energy: -25.499
tors. eta vs tors. theta energy: -40.015
Dist. restrs. and SS energy: 0.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 482
Temperature: 1.285714
Total energy: -594.267989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.267989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.199851 (E_RNA)
where:
Base-Base interactions energy: -407.677
where: short stacking energy: -173.077
Base-Backbone interact. energy: -0.269
local terms energy: -188.254357
where:
bonds (distance) C4'-P energy: -44.539
bonds (distance) P-C4' energy: -34.321
flat angles C4'-P-C4' energy: -32.742
flat angles P-C4'-P energy: -29.093
tors. eta vs tors. theta energy: -47.559
Dist. restrs. and SS energy: 1.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 482
Temperature: 1.350000
Total energy: -491.096159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.096159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.072300 (E_RNA)
where:
Base-Base interactions energy: -312.406
where: short stacking energy: -133.223
Base-Backbone interact. energy: -1.285
local terms energy: -179.381561
where:
bonds (distance) C4'-P energy: -32.369
bonds (distance) P-C4' energy: -43.758
flat angles C4'-P-C4' energy: -44.556
flat angles P-C4'-P energy: -31.564
tors. eta vs tors. theta energy: -27.135
Dist. restrs. and SS energy: 1.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 483
Temperature: 0.900000
Total energy: -815.575840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.575840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.483009 (E_RNA)
where:
Base-Base interactions energy: -581.672
where: short stacking energy: -242.678
Base-Backbone interact. energy: -0.076
local terms energy: -234.734931
where:
bonds (distance) C4'-P energy: -43.990
bonds (distance) P-C4' energy: -43.584
flat angles C4'-P-C4' energy: -50.110
flat angles P-C4'-P energy: -39.294
tors. eta vs tors. theta energy: -57.757
Dist. restrs. and SS energy: 0.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 483
Temperature: 0.964286
Total energy: -790.351008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.351008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.881355 (E_RNA)
where:
Base-Base interactions energy: -554.060
where: short stacking energy: -242.874
Base-Backbone interact. energy: -1.008
local terms energy: -238.812935
where:
bonds (distance) C4'-P energy: -40.521
bonds (distance) P-C4' energy: -39.549
flat angles C4'-P-C4' energy: -55.177
flat angles P-C4'-P energy: -40.874
tors. eta vs tors. theta energy: -62.692
Dist. restrs. and SS energy: 3.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 483
Temperature: 1.028571
Total energy: -758.449744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.449744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.183699 (E_RNA)
where:
Base-Base interactions energy: -534.641
where: short stacking energy: -242.885
Base-Backbone interact. energy: -0.092
local terms energy: -224.451451
where:
bonds (distance) C4'-P energy: -36.828
bonds (distance) P-C4' energy: -32.278
flat angles C4'-P-C4' energy: -48.720
flat angles P-C4'-P energy: -36.420
tors. eta vs tors. theta energy: -70.205
Dist. restrs. and SS energy: 0.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 483
Temperature: 1.092857
Total energy: -715.386845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.386845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.488552 (E_RNA)
where:
Base-Base interactions energy: -502.248
where: short stacking energy: -220.847
Base-Backbone interact. energy: -2.033
local terms energy: -214.208384
where:
bonds (distance) C4'-P energy: -35.074
bonds (distance) P-C4' energy: -41.810
flat angles C4'-P-C4' energy: -48.665
flat angles P-C4'-P energy: -31.651
tors. eta vs tors. theta energy: -57.009
Dist. restrs. and SS energy: 3.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 483
Temperature: 1.157143
Total energy: -620.067918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.067918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.956074 (E_RNA)
where:
Base-Base interactions energy: -419.216
where: short stacking energy: -183.028
Base-Backbone interact. energy: -2.000
local terms energy: -199.740477
where:
bonds (distance) C4'-P energy: -41.375
bonds (distance) P-C4' energy: -41.389
flat angles C4'-P-C4' energy: -44.874
flat angles P-C4'-P energy: -29.132
tors. eta vs tors. theta energy: -42.970
Dist. restrs. and SS energy: 0.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 483
Temperature: 1.221429
Total energy: -596.268439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.268439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.759845 (E_RNA)
where:
Base-Base interactions energy: -395.077
where: short stacking energy: -168.259
Base-Backbone interact. energy: -0.699
local terms energy: -201.983655
where:
bonds (distance) C4'-P energy: -43.749
bonds (distance) P-C4' energy: -48.344
flat angles C4'-P-C4' energy: -46.731
flat angles P-C4'-P energy: -28.595
tors. eta vs tors. theta energy: -34.564
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: 7, replica: 8
=====================================
Write number: 483
Temperature: 1.285714
Total energy: -556.516862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.516862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.261550 (E_RNA)
where:
Base-Base interactions energy: -381.588
where: short stacking energy: -155.538
Base-Backbone interact. energy: -1.054
local terms energy: -174.619092
where:
bonds (distance) C4'-P energy: -38.546
bonds (distance) P-C4' energy: -44.322
flat angles C4'-P-C4' energy: -38.591
flat angles P-C4'-P energy: -18.888
tors. eta vs tors. theta energy: -34.272
Dist. restrs. and SS energy: 0.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 483
Temperature: 1.350000
Total energy: -510.522926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.522926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.958674 (E_RNA)
where:
Base-Base interactions energy: -350.602
where: short stacking energy: -144.874
Base-Backbone interact. energy: -0.930
local terms energy: -167.427027
where:
bonds (distance) C4'-P energy: -35.945
bonds (distance) P-C4' energy: -34.133
flat angles C4'-P-C4' energy: -35.111
flat angles P-C4'-P energy: -32.057
tors. eta vs tors. theta energy: -30.181
Dist. restrs. and SS energy: 8.436 (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: 5
=====================================
Write number: 484
Temperature: 0.900000
Total energy: -800.000568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.000568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.542660 (E_RNA)
where:
Base-Base interactions energy: -551.940
where: short stacking energy: -238.940
Base-Backbone interact. energy: -0.608
local terms energy: -248.994130
where:
bonds (distance) C4'-P energy: -46.575
bonds (distance) P-C4' energy: -48.521
flat angles C4'-P-C4' energy: -49.987
flat angles P-C4'-P energy: -41.436
tors. eta vs tors. theta energy: -62.475
Dist. restrs. and SS energy: 1.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 484
Temperature: 0.964286
Total energy: -785.865660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.865660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.820387 (E_RNA)
where:
Base-Base interactions energy: -551.180
where: short stacking energy: -230.543
Base-Backbone interact. energy: -1.715
local terms energy: -234.924949
where:
bonds (distance) C4'-P energy: -45.405
bonds (distance) P-C4' energy: -42.911
flat angles C4'-P-C4' energy: -49.303
flat angles P-C4'-P energy: -38.179
tors. eta vs tors. theta energy: -59.127
Dist. restrs. and SS energy: 1.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 484
Temperature: 1.028571
Total energy: -744.426780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -744.426780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.570145 (E_RNA)
where:
Base-Base interactions energy: -540.203
where: short stacking energy: -246.322
Base-Backbone interact. energy: 0.186
local terms energy: -205.553191
where:
bonds (distance) C4'-P energy: -36.536
bonds (distance) P-C4' energy: -42.685
flat angles C4'-P-C4' energy: -43.495
flat angles P-C4'-P energy: -24.450
tors. eta vs tors. theta energy: -58.388
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: 4, replica: 3
=====================================
Write number: 484
Temperature: 1.092857
Total energy: -698.004809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.004809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.609792 (E_RNA)
where:
Base-Base interactions energy: -499.531
where: short stacking energy: -218.528
Base-Backbone interact. energy: -1.018
local terms energy: -200.060272
where:
bonds (distance) C4'-P energy: -38.737
bonds (distance) P-C4' energy: -34.264
flat angles C4'-P-C4' energy: -49.006
flat angles P-C4'-P energy: -27.765
tors. eta vs tors. theta energy: -50.289
Dist. restrs. and SS energy: 2.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 484
Temperature: 1.157143
Total energy: -649.120841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.120841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.573300 (E_RNA)
where:
Base-Base interactions energy: -438.801
where: short stacking energy: -182.954
Base-Backbone interact. energy: -0.592
local terms energy: -210.180665
where:
bonds (distance) C4'-P energy: -39.419
bonds (distance) P-C4' energy: -38.079
flat angles C4'-P-C4' energy: -47.635
flat angles P-C4'-P energy: -37.726
tors. eta vs tors. theta energy: -47.321
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: 6, replica: 1
=====================================
Write number: 484
Temperature: 1.221429
Total energy: -623.685880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.685880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.271289 (E_RNA)
where:
Base-Base interactions energy: -425.506
where: short stacking energy: -185.885
Base-Backbone interact. energy: -0.208
local terms energy: -198.557072
where:
bonds (distance) C4'-P energy: -44.542
bonds (distance) P-C4' energy: -31.775
flat angles C4'-P-C4' energy: -40.900
flat angles P-C4'-P energy: -31.019
tors. eta vs tors. theta energy: -50.322
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: 8
=====================================
Write number: 484
Temperature: 1.285714
Total energy: -566.557757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.557757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.566438 (E_RNA)
where:
Base-Base interactions energy: -388.906
where: short stacking energy: -174.565
Base-Backbone interact. energy: 2.060
local terms energy: -180.720744
where:
bonds (distance) C4'-P energy: -38.458
bonds (distance) P-C4' energy: -37.293
flat angles C4'-P-C4' energy: -43.636
flat angles P-C4'-P energy: -27.118
tors. eta vs tors. theta energy: -34.217
Dist. restrs. and SS energy: 1.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 484
Temperature: 1.350000
Total energy: -495.190453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.190453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.917492 (E_RNA)
where:
Base-Base interactions energy: -333.361
where: short stacking energy: -139.291
Base-Backbone interact. energy: 0.250
local terms energy: -163.806890
where:
bonds (distance) C4'-P energy: -34.296
bonds (distance) P-C4' energy: -33.865
flat angles C4'-P-C4' energy: -36.766
flat angles P-C4'-P energy: -26.716
tors. eta vs tors. theta energy: -32.164
Dist. restrs. and SS energy: 1.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 485
Temperature: 0.900000
Total energy: -802.476707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.476707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.191130 (E_RNA)
where:
Base-Base interactions energy: -554.474
where: short stacking energy: -238.173
Base-Backbone interact. energy: -1.270
local terms energy: -247.446754
where:
bonds (distance) C4'-P energy: -45.166
bonds (distance) P-C4' energy: -44.999
flat angles C4'-P-C4' energy: -55.020
flat angles P-C4'-P energy: -38.206
tors. eta vs tors. theta energy: -64.056
Dist. restrs. and SS energy: 0.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 485
Temperature: 0.964286
Total energy: -786.346482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.346482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.474875 (E_RNA)
where:
Base-Base interactions energy: -556.894
where: short stacking energy: -239.935
Base-Backbone interact. energy: -0.362
local terms energy: -230.218948
where:
bonds (distance) C4'-P energy: -43.164
bonds (distance) P-C4' energy: -45.720
flat angles C4'-P-C4' energy: -43.606
flat angles P-C4'-P energy: -33.446
tors. eta vs tors. theta energy: -64.283
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: 3, replica: 7
=====================================
Write number: 485
Temperature: 1.028571
Total energy: -758.779276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.779276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.034093 (E_RNA)
where:
Base-Base interactions energy: -540.791
where: short stacking energy: -235.722
Base-Backbone interact. energy: 0.106
local terms energy: -219.349213
where:
bonds (distance) C4'-P energy: -41.665
bonds (distance) P-C4' energy: -32.478
flat angles C4'-P-C4' energy: -43.140
flat angles P-C4'-P energy: -33.165
tors. eta vs tors. theta energy: -68.901
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: 4, replica: 3
=====================================
Write number: 485
Temperature: 1.092857
Total energy: -731.140241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.140241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.364497 (E_RNA)
where:
Base-Base interactions energy: -510.173
where: short stacking energy: -206.187
Base-Backbone interact. energy: -2.037
local terms energy: -221.154745
where:
bonds (distance) C4'-P energy: -31.889
bonds (distance) P-C4' energy: -46.313
flat angles C4'-P-C4' energy: -51.256
flat angles P-C4'-P energy: -33.812
tors. eta vs tors. theta energy: -57.885
Dist. restrs. and SS energy: 2.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 485
Temperature: 1.157143
Total energy: -614.542765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.542765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.612752 (E_RNA)
where:
Base-Base interactions energy: -420.456
where: short stacking energy: -188.052
Base-Backbone interact. energy: -0.667
local terms energy: -194.490316
where:
bonds (distance) C4'-P energy: -43.979
bonds (distance) P-C4' energy: -27.554
flat angles C4'-P-C4' energy: -49.689
flat angles P-C4'-P energy: -26.242
tors. eta vs tors. theta energy: -47.027
Dist. restrs. and SS energy: 1.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 485
Temperature: 1.221429
Total energy: -604.641108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.641108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.393491 (E_RNA)
where:
Base-Base interactions energy: -404.185
where: short stacking energy: -179.930
Base-Backbone interact. energy: -1.096
local terms energy: -200.112079
where:
bonds (distance) C4'-P energy: -35.991
bonds (distance) P-C4' energy: -48.752
flat angles C4'-P-C4' energy: -40.989
flat angles P-C4'-P energy: -32.251
tors. eta vs tors. theta energy: -42.129
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: 7, replica: 8
=====================================
Write number: 485
Temperature: 1.285714
Total energy: -551.134959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.134959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.555037 (E_RNA)
where:
Base-Base interactions energy: -385.103
where: short stacking energy: -166.766
Base-Backbone interact. energy: -0.914
local terms energy: -165.538199
where:
bonds (distance) C4'-P energy: -35.293
bonds (distance) P-C4' energy: -37.177
flat angles C4'-P-C4' energy: -39.563
flat angles P-C4'-P energy: -17.529
tors. eta vs tors. theta energy: -35.976
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: 8, replica: 6
=====================================
Write number: 485
Temperature: 1.350000
Total energy: -540.423710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.423710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.446714 (E_RNA)
where:
Base-Base interactions energy: -366.102
where: short stacking energy: -159.422
Base-Backbone interact. energy: -0.815
local terms energy: -177.530494
where:
bonds (distance) C4'-P energy: -31.710
bonds (distance) P-C4' energy: -37.019
flat angles C4'-P-C4' energy: -40.739
flat angles P-C4'-P energy: -23.620
tors. eta vs tors. theta energy: -44.442
Dist. restrs. and SS energy: 4.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 486
Temperature: 0.900000
Total energy: -807.876748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.876748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.689407 (E_RNA)
where:
Base-Base interactions energy: -567.640
where: short stacking energy: -246.153
Base-Backbone interact. energy: -2.199
local terms energy: -239.851291
where:
bonds (distance) C4'-P energy: -45.168
bonds (distance) P-C4' energy: -52.082
flat angles C4'-P-C4' energy: -49.630
flat angles P-C4'-P energy: -32.737
tors. eta vs tors. theta energy: -60.234
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: 2, replica: 5
=====================================
Write number: 486
Temperature: 0.964286
Total energy: -797.028872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.028872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.429087 (E_RNA)
where:
Base-Base interactions energy: -581.081
where: short stacking energy: -238.618
Base-Backbone interact. energy: -1.650
local terms energy: -215.698448
where:
bonds (distance) C4'-P energy: -38.794
bonds (distance) P-C4' energy: -35.840
flat angles C4'-P-C4' energy: -46.438
flat angles P-C4'-P energy: -27.550
tors. eta vs tors. theta energy: -67.076
Dist. restrs. and SS energy: 1.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 486
Temperature: 1.028571
Total energy: -741.303211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.303211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.320047 (E_RNA)
where:
Base-Base interactions energy: -530.980
where: short stacking energy: -209.849
Base-Backbone interact. energy: -0.493
local terms energy: -212.847556
where:
bonds (distance) C4'-P energy: -46.982
bonds (distance) P-C4' energy: -40.964
flat angles C4'-P-C4' energy: -42.924
flat angles P-C4'-P energy: -27.396
tors. eta vs tors. theta energy: -54.581
Dist. restrs. and SS energy: 3.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 486
Temperature: 1.092857
Total energy: -741.953643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.953643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.691715 (E_RNA)
where:
Base-Base interactions energy: -524.468
where: short stacking energy: -223.625
Base-Backbone interact. energy: -0.216
local terms energy: -219.008457
where:
bonds (distance) C4'-P energy: -45.144
bonds (distance) P-C4' energy: -38.037
flat angles C4'-P-C4' energy: -42.748
flat angles P-C4'-P energy: -25.353
tors. eta vs tors. theta energy: -67.727
Dist. restrs. and SS energy: 1.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 486
Temperature: 1.157143
Total energy: -629.407163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.407163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.847220 (E_RNA)
where:
Base-Base interactions energy: -429.858
where: short stacking energy: -192.900
Base-Backbone interact. energy: -0.281
local terms energy: -199.707905
where:
bonds (distance) C4'-P energy: -42.903
bonds (distance) P-C4' energy: -35.864
flat angles C4'-P-C4' energy: -41.153
flat angles P-C4'-P energy: -30.672
tors. eta vs tors. theta energy: -49.115
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 486
Temperature: 1.221429
Total energy: -572.148944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.148944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.153808 (E_RNA)
where:
Base-Base interactions energy: -390.611
where: short stacking energy: -175.156
Base-Backbone interact. energy: -0.412
local terms energy: -182.130243
where:
bonds (distance) C4'-P energy: -39.334
bonds (distance) P-C4' energy: -45.215
flat angles C4'-P-C4' energy: -35.482
flat angles P-C4'-P energy: -18.102
tors. eta vs tors. theta energy: -43.998
Dist. restrs. and SS energy: 1.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 486
Temperature: 1.285714
Total energy: -563.845727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.845727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.347373 (E_RNA)
where:
Base-Base interactions energy: -396.445
where: short stacking energy: -166.378
Base-Backbone interact. energy: 0.286
local terms energy: -169.188522
where:
bonds (distance) C4'-P energy: -30.479
bonds (distance) P-C4' energy: -33.519
flat angles C4'-P-C4' energy: -34.334
flat angles P-C4'-P energy: -31.406
tors. eta vs tors. theta energy: -39.451
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: 6
=====================================
Write number: 486
Temperature: 1.350000
Total energy: -501.748614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.748614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.986170 (E_RNA)
where:
Base-Base interactions energy: -322.040
where: short stacking energy: -121.781
Base-Backbone interact. energy: 0.135
local terms energy: -184.080770
where:
bonds (distance) C4'-P energy: -45.793
bonds (distance) P-C4' energy: -43.095
flat angles C4'-P-C4' energy: -39.012
flat angles P-C4'-P energy: -28.213
tors. eta vs tors. theta energy: -27.968
Dist. restrs. and SS energy: 4.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 487
Temperature: 0.900000
Total energy: -828.614700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.614700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.023242 (E_RNA)
where:
Base-Base interactions energy: -581.647
where: short stacking energy: -240.667
Base-Backbone interact. energy: -1.515
local terms energy: -246.861726
where:
bonds (distance) C4'-P energy: -53.175
bonds (distance) P-C4' energy: -47.137
flat angles C4'-P-C4' energy: -46.690
flat angles P-C4'-P energy: -36.573
tors. eta vs tors. theta energy: -63.287
Dist. restrs. and SS energy: 1.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 487
Temperature: 0.964286
Total energy: -792.674061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.674061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.250265 (E_RNA)
where:
Base-Base interactions energy: -564.215
where: short stacking energy: -253.043
Base-Backbone interact. energy: -1.288
local terms energy: -228.747235
where:
bonds (distance) C4'-P energy: -39.254
bonds (distance) P-C4' energy: -45.068
flat angles C4'-P-C4' energy: -51.912
flat angles P-C4'-P energy: -30.958
tors. eta vs tors. theta energy: -61.555
Dist. restrs. and SS energy: 1.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 487
Temperature: 1.028571
Total energy: -759.345256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.345256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.959889 (E_RNA)
where:
Base-Base interactions energy: -552.673
where: short stacking energy: -217.658
Base-Backbone interact. energy: -3.141
local terms energy: -207.145595
where:
bonds (distance) C4'-P energy: -38.016
bonds (distance) P-C4' energy: -42.987
flat angles C4'-P-C4' energy: -45.029
flat angles P-C4'-P energy: -27.045
tors. eta vs tors. theta energy: -54.069
Dist. restrs. and SS energy: 3.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 487
Temperature: 1.092857
Total energy: -759.349316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.349316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.970617 (E_RNA)
where:
Base-Base interactions energy: -542.307
where: short stacking energy: -232.630
Base-Backbone interact. energy: 0.261
local terms energy: -217.924846
where:
bonds (distance) C4'-P energy: -45.333
bonds (distance) P-C4' energy: -39.478
flat angles C4'-P-C4' energy: -39.719
flat angles P-C4'-P energy: -26.089
tors. eta vs tors. theta energy: -67.307
Dist. restrs. and SS energy: 0.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 487
Temperature: 1.157143
Total energy: -654.571361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.571361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.607181 (E_RNA)
where:
Base-Base interactions energy: -458.785
where: short stacking energy: -208.946
Base-Backbone interact. energy: -0.092
local terms energy: -196.729810
where:
bonds (distance) C4'-P energy: -34.385
bonds (distance) P-C4' energy: -37.719
flat angles C4'-P-C4' energy: -41.140
flat angles P-C4'-P energy: -27.609
tors. eta vs tors. theta energy: -55.877
Dist. restrs. and SS energy: 1.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 487
Temperature: 1.221429
Total energy: -629.407962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.407962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.750080 (E_RNA)
where:
Base-Base interactions energy: -422.242
where: short stacking energy: -173.710
Base-Backbone interact. energy: -0.735
local terms energy: -206.773087
where:
bonds (distance) C4'-P energy: -36.006
bonds (distance) P-C4' energy: -45.697
flat angles C4'-P-C4' energy: -42.685
flat angles P-C4'-P energy: -40.113
tors. eta vs tors. theta energy: -42.271
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: 1
=====================================
Write number: 487
Temperature: 1.285714
Total energy: -587.209139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.209139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.445061 (E_RNA)
where:
Base-Base interactions energy: -411.225
where: short stacking energy: -175.972
Base-Backbone interact. energy: 1.894
local terms energy: -179.113620
where:
bonds (distance) C4'-P energy: -30.587
bonds (distance) P-C4' energy: -36.795
flat angles C4'-P-C4' energy: -44.250
flat angles P-C4'-P energy: -22.416
tors. eta vs tors. theta energy: -45.067
Dist. restrs. and SS energy: 1.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 487
Temperature: 1.350000
Total energy: -513.359867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.359867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.509056 (E_RNA)
where:
Base-Base interactions energy: -335.710
where: short stacking energy: -134.408
Base-Backbone interact. energy: -0.855
local terms energy: -177.944873
where:
bonds (distance) C4'-P energy: -25.146
bonds (distance) P-C4' energy: -44.566
flat angles C4'-P-C4' energy: -43.451
flat angles P-C4'-P energy: -32.383
tors. eta vs tors. theta energy: -32.399
Dist. restrs. and SS energy: 1.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 488
Temperature: 0.900000
Total energy: -819.930028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.930028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.875680 (E_RNA)
where:
Base-Base interactions energy: -570.461
where: short stacking energy: -235.898
Base-Backbone interact. energy: 0.829
local terms energy: -251.244081
where:
bonds (distance) C4'-P energy: -54.104
bonds (distance) P-C4' energy: -51.285
flat angles C4'-P-C4' energy: -47.777
flat angles P-C4'-P energy: -34.076
tors. eta vs tors. theta energy: -64.002
Dist. restrs. and SS energy: 0.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 488
Temperature: 0.964286
Total energy: -768.639019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.639019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.735419 (E_RNA)
where:
Base-Base interactions energy: -550.287
where: short stacking energy: -229.353
Base-Backbone interact. energy: 2.471
local terms energy: -222.919013
where:
bonds (distance) C4'-P energy: -30.646
bonds (distance) P-C4' energy: -51.886
flat angles C4'-P-C4' energy: -45.074
flat angles P-C4'-P energy: -34.595
tors. eta vs tors. theta energy: -60.717
Dist. restrs. and SS energy: 2.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 488
Temperature: 1.028571
Total energy: -755.350735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.350735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.066410 (E_RNA)
where:
Base-Base interactions energy: -553.932
where: short stacking energy: -213.632
Base-Backbone interact. energy: 3.640
local terms energy: -209.774285
where:
bonds (distance) C4'-P energy: -33.127
bonds (distance) P-C4' energy: -39.941
flat angles C4'-P-C4' energy: -44.395
flat angles P-C4'-P energy: -34.357
tors. eta vs tors. theta energy: -57.955
Dist. restrs. and SS energy: 4.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 488
Temperature: 1.092857
Total energy: -731.347081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.347081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -731.990083 (E_RNA)
where:
Base-Base interactions energy: -498.240
where: short stacking energy: -212.856
Base-Backbone interact. energy: -0.355
local terms energy: -233.394734
where:
bonds (distance) C4'-P energy: -45.096
bonds (distance) P-C4' energy: -44.696
flat angles C4'-P-C4' energy: -50.308
flat angles P-C4'-P energy: -33.902
tors. eta vs tors. theta energy: -59.393
Dist. restrs. and SS energy: 0.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 488
Temperature: 1.157143
Total energy: -645.530418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.530418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.929733 (E_RNA)
where:
Base-Base interactions energy: -446.008
where: short stacking energy: -198.137
Base-Backbone interact. energy: -0.026
local terms energy: -200.895501
where:
bonds (distance) C4'-P energy: -36.272
bonds (distance) P-C4' energy: -40.137
flat angles C4'-P-C4' energy: -41.012
flat angles P-C4'-P energy: -33.558
tors. eta vs tors. theta energy: -49.917
Dist. restrs. and SS energy: 1.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 488
Temperature: 1.221429
Total energy: -588.527100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.527100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.284101 (E_RNA)
where:
Base-Base interactions energy: -401.590
where: short stacking energy: -187.236
Base-Backbone interact. energy: -1.076
local terms energy: -186.617924
where:
bonds (distance) C4'-P energy: -42.357
bonds (distance) P-C4' energy: -36.113
flat angles C4'-P-C4' energy: -37.208
flat angles P-C4'-P energy: -30.229
tors. eta vs tors. theta energy: -40.711
Dist. restrs. and SS energy: 0.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 488
Temperature: 1.285714
Total energy: -578.964423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.964423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.607625 (E_RNA)
where:
Base-Base interactions energy: -403.915
where: short stacking energy: -168.041
Base-Backbone interact. energy: -1.701
local terms energy: -173.991848
where:
bonds (distance) C4'-P energy: -35.226
bonds (distance) P-C4' energy: -40.859
flat angles C4'-P-C4' energy: -31.873
flat angles P-C4'-P energy: -24.114
tors. eta vs tors. theta energy: -41.920
Dist. restrs. and SS energy: 0.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 488
Temperature: 1.350000
Total energy: -529.772211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.772211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.055268 (E_RNA)
where:
Base-Base interactions energy: -360.253
where: short stacking energy: -151.892
Base-Backbone interact. energy: -0.593
local terms energy: -171.208862
where:
bonds (distance) C4'-P energy: -36.265
bonds (distance) P-C4' energy: -38.368
flat angles C4'-P-C4' energy: -38.088
flat angles P-C4'-P energy: -25.491
tors. eta vs tors. theta energy: -32.997
Dist. restrs. and SS energy: 2.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 489
Temperature: 0.900000
Total energy: -818.281809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.281809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.729422 (E_RNA)
where:
Base-Base interactions energy: -590.328
where: short stacking energy: -244.490
Base-Backbone interact. energy: -2.003
local terms energy: -227.398713
where:
bonds (distance) C4'-P energy: -35.317
bonds (distance) P-C4' energy: -48.905
flat angles C4'-P-C4' energy: -43.619
flat angles P-C4'-P energy: -31.889
tors. eta vs tors. theta energy: -67.668
Dist. restrs. and SS energy: 1.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 489
Temperature: 0.964286
Total energy: -775.997447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.997447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.101181 (E_RNA)
where:
Base-Base interactions energy: -555.761
where: short stacking energy: -226.007
Base-Backbone interact. energy: 1.991
local terms energy: -226.331162
where:
bonds (distance) C4'-P energy: -42.720
bonds (distance) P-C4' energy: -38.458
flat angles C4'-P-C4' energy: -51.201
flat angles P-C4'-P energy: -37.666
tors. eta vs tors. theta energy: -56.287
Dist. restrs. and SS energy: 4.104 (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: 5
=====================================
Write number: 489
Temperature: 1.028571
Total energy: -774.643429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.643429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.421387 (E_RNA)
where:
Base-Base interactions energy: -546.456
where: short stacking energy: -235.375
Base-Backbone interact. energy: -1.537
local terms energy: -228.428006
where:
bonds (distance) C4'-P energy: -44.420
bonds (distance) P-C4' energy: -45.128
flat angles C4'-P-C4' energy: -50.734
flat angles P-C4'-P energy: -28.291
tors. eta vs tors. theta energy: -59.855
Dist. restrs. and SS energy: 1.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 489
Temperature: 1.092857
Total energy: -729.106428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.106428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.530280 (E_RNA)
where:
Base-Base interactions energy: -507.595
where: short stacking energy: -207.346
Base-Backbone interact. energy: -0.587
local terms energy: -221.348127
where:
bonds (distance) C4'-P energy: -46.810
bonds (distance) P-C4' energy: -45.435
flat angles C4'-P-C4' energy: -37.467
flat angles P-C4'-P energy: -34.785
tors. eta vs tors. theta energy: -56.852
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: 5, replica: 2
=====================================
Write number: 489
Temperature: 1.157143
Total energy: -608.902589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.902589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.633772 (E_RNA)
where:
Base-Base interactions energy: -422.158
where: short stacking energy: -175.477
Base-Backbone interact. energy: -0.627
local terms energy: -186.848828
where:
bonds (distance) C4'-P energy: -41.929
bonds (distance) P-C4' energy: -33.935
flat angles C4'-P-C4' energy: -42.231
flat angles P-C4'-P energy: -28.526
tors. eta vs tors. theta energy: -40.227
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: 6, replica: 1
=====================================
Write number: 489
Temperature: 1.221429
Total energy: -600.577830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.577830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.239345 (E_RNA)
where:
Base-Base interactions energy: -416.130
where: short stacking energy: -172.060
Base-Backbone interact. energy: -2.008
local terms energy: -183.101617
where:
bonds (distance) C4'-P energy: -39.008
bonds (distance) P-C4' energy: -36.183
flat angles C4'-P-C4' energy: -45.507
flat angles P-C4'-P energy: -23.528
tors. eta vs tors. theta energy: -38.876
Dist. restrs. and SS energy: 0.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 489
Temperature: 1.285714
Total energy: -560.113329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.113329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.936820 (E_RNA)
where:
Base-Base interactions energy: -388.576
where: short stacking energy: -174.537
Base-Backbone interact. energy: 2.198
local terms energy: -176.508479
where:
bonds (distance) C4'-P energy: -38.401
bonds (distance) P-C4' energy: -35.985
flat angles C4'-P-C4' energy: -42.442
flat angles P-C4'-P energy: -24.452
tors. eta vs tors. theta energy: -35.228
Dist. restrs. and SS energy: 1.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.950 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 489
Temperature: 1.350000
Total energy: -484.766058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.766058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.776535 (E_RNA)
where:
Base-Base interactions energy: -350.417
where: short stacking energy: -149.182
Base-Backbone interact. energy: -0.500
local terms energy: -135.859724
where:
bonds (distance) C4'-P energy: -30.203
bonds (distance) P-C4' energy: -26.955
flat angles C4'-P-C4' energy: -30.020
flat angles P-C4'-P energy: -16.049
tors. eta vs tors. theta energy: -32.633
Dist. restrs. and SS energy: 2.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 490
Temperature: 0.900000
Total energy: -824.937809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.937809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.854696 (E_RNA)
where:
Base-Base interactions energy: -586.512
where: short stacking energy: -252.249
Base-Backbone interact. energy: -0.312
local terms energy: -239.029896
where:
bonds (distance) C4'-P energy: -39.709
bonds (distance) P-C4' energy: -47.671
flat angles C4'-P-C4' energy: -54.268
flat angles P-C4'-P energy: -32.253
tors. eta vs tors. theta energy: -65.129
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: 2, replica: 3
=====================================
Write number: 490
Temperature: 0.964286
Total energy: -778.462324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.462324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.769978 (E_RNA)
where:
Base-Base interactions energy: -554.744
where: short stacking energy: -217.837
Base-Backbone interact. energy: 2.795
local terms energy: -228.820767
where:
bonds (distance) C4'-P energy: -40.451
bonds (distance) P-C4' energy: -47.064
flat angles C4'-P-C4' energy: -48.564
flat angles P-C4'-P energy: -37.029
tors. eta vs tors. theta energy: -55.713
Dist. restrs. and SS energy: 2.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 490
Temperature: 1.028571
Total energy: -745.698976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.698976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -747.005361 (E_RNA)
where:
Base-Base interactions energy: -519.182
where: short stacking energy: -223.621
Base-Backbone interact. energy: -0.652
local terms energy: -227.171633
where:
bonds (distance) C4'-P energy: -40.909
bonds (distance) P-C4' energy: -36.529
flat angles C4'-P-C4' energy: -45.581
flat angles P-C4'-P energy: -40.254
tors. eta vs tors. theta energy: -63.899
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: 4, replica: 5
=====================================
Write number: 490
Temperature: 1.092857
Total energy: -749.638631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.638631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -751.264889 (E_RNA)
where:
Base-Base interactions energy: -541.913
where: short stacking energy: -222.286
Base-Backbone interact. energy: 0.014
local terms energy: -209.365694
where:
bonds (distance) C4'-P energy: -42.404
bonds (distance) P-C4' energy: -29.792
flat angles C4'-P-C4' energy: -40.474
flat angles P-C4'-P energy: -34.095
tors. eta vs tors. theta energy: -62.601
Dist. restrs. and SS energy: 1.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 490
Temperature: 1.157143
Total energy: -610.764131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.764131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.662260 (E_RNA)
where:
Base-Base interactions energy: -430.850
where: short stacking energy: -179.978
Base-Backbone interact. energy: -1.058
local terms energy: -179.753962
where:
bonds (distance) C4'-P energy: -39.999
bonds (distance) P-C4' energy: -33.965
flat angles C4'-P-C4' energy: -41.821
flat angles P-C4'-P energy: -26.015
tors. eta vs tors. theta energy: -37.954
Dist. restrs. and SS energy: 0.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 490
Temperature: 1.221429
Total energy: -643.517344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.517344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.254264 (E_RNA)
where:
Base-Base interactions energy: -431.329
where: short stacking energy: -193.181
Base-Backbone interact. energy: -0.886
local terms energy: -212.039433
where:
bonds (distance) C4'-P energy: -29.573
bonds (distance) P-C4' energy: -43.660
flat angles C4'-P-C4' energy: -53.882
flat angles P-C4'-P energy: -39.172
tors. eta vs tors. theta energy: -45.751
Dist. restrs. and SS energy: 0.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 490
Temperature: 1.285714
Total energy: -571.126656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.126656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.907376 (E_RNA)
where:
Base-Base interactions energy: -391.917
where: short stacking energy: -170.448
Base-Backbone interact. energy: -0.381
local terms energy: -179.608816
where:
bonds (distance) C4'-P energy: -45.436
bonds (distance) P-C4' energy: -36.985
flat angles C4'-P-C4' energy: -38.752
flat angles P-C4'-P energy: -23.977
tors. eta vs tors. theta energy: -34.458
Dist. restrs. and SS energy: 0.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 490
Temperature: 1.350000
Total energy: -452.930939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.930939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.287521 (E_RNA)
where:
Base-Base interactions energy: -316.742
where: short stacking energy: -124.863
Base-Backbone interact. energy: 4.434
local terms energy: -144.978664
where:
bonds (distance) C4'-P energy: -37.917
bonds (distance) P-C4' energy: -30.773
flat angles C4'-P-C4' energy: -33.276
flat angles P-C4'-P energy: -21.467
tors. eta vs tors. theta energy: -21.545
Dist. restrs. and SS energy: 4.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 491
Temperature: 0.900000
Total energy: -849.603519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.603519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.440147 (E_RNA)
where:
Base-Base interactions energy: -582.515
where: short stacking energy: -236.823
Base-Backbone interact. energy: -0.405
local terms energy: -269.519615
where:
bonds (distance) C4'-P energy: -48.449
bonds (distance) P-C4' energy: -55.384
flat angles C4'-P-C4' energy: -56.257
flat angles P-C4'-P energy: -39.063
tors. eta vs tors. theta energy: -70.366
Dist. restrs. and SS energy: 2.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 491
Temperature: 0.964286
Total energy: -770.969777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.969777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.430015 (E_RNA)
where:
Base-Base interactions energy: -542.407
where: short stacking energy: -220.387
Base-Backbone interact. energy: -1.628
local terms energy: -231.394699
where:
bonds (distance) C4'-P energy: -47.410
bonds (distance) P-C4' energy: -47.632
flat angles C4'-P-C4' energy: -53.763
flat angles P-C4'-P energy: -30.148
tors. eta vs tors. theta energy: -52.442
Dist. restrs. and SS energy: 4.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 491
Temperature: 1.028571
Total energy: -737.954381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.954381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -739.582669 (E_RNA)
where:
Base-Base interactions energy: -518.942
where: short stacking energy: -224.905
Base-Backbone interact. energy: -1.460
local terms energy: -219.180637
where:
bonds (distance) C4'-P energy: -40.545
bonds (distance) P-C4' energy: -47.040
flat angles C4'-P-C4' energy: -43.438
flat angles P-C4'-P energy: -28.908
tors. eta vs tors. theta energy: -59.250
Dist. restrs. and SS energy: 1.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 491
Temperature: 1.092857
Total energy: -765.536853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.536853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.146436 (E_RNA)
where:
Base-Base interactions energy: -534.454
where: short stacking energy: -215.734
Base-Backbone interact. energy: -0.616
local terms energy: -232.076311
where:
bonds (distance) C4'-P energy: -40.002
bonds (distance) P-C4' energy: -46.509
flat angles C4'-P-C4' energy: -49.568
flat angles P-C4'-P energy: -32.411
tors. eta vs tors. theta energy: -63.587
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: 5, replica: 2
=====================================
Write number: 491
Temperature: 1.157143
Total energy: -607.630536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.630536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.834310 (E_RNA)
where:
Base-Base interactions energy: -409.031
where: short stacking energy: -178.945
Base-Backbone interact. energy: -3.247
local terms energy: -196.557147
where:
bonds (distance) C4'-P energy: -43.208
bonds (distance) P-C4' energy: -49.399
flat angles C4'-P-C4' energy: -42.977
flat angles P-C4'-P energy: -24.075
tors. eta vs tors. theta energy: -36.898
Dist. restrs. and SS energy: 1.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 491
Temperature: 1.221429
Total energy: -590.978321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.978321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.627420 (E_RNA)
where:
Base-Base interactions energy: -403.195
where: short stacking energy: -173.883
Base-Backbone interact. energy: -1.484
local terms energy: -186.948468
where:
bonds (distance) C4'-P energy: -35.321
bonds (distance) P-C4' energy: -38.892
flat angles C4'-P-C4' energy: -38.203
flat angles P-C4'-P energy: -34.433
tors. eta vs tors. theta energy: -40.099
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 491
Temperature: 1.285714
Total energy: -590.499072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.499072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.697691 (E_RNA)
where:
Base-Base interactions energy: -413.971
where: short stacking energy: -184.449
Base-Backbone interact. energy: -0.483
local terms energy: -176.243784
where:
bonds (distance) C4'-P energy: -35.947
bonds (distance) P-C4' energy: -27.721
flat angles C4'-P-C4' energy: -43.828
flat angles P-C4'-P energy: -25.015
tors. eta vs tors. theta energy: -43.732
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: 6
=====================================
Write number: 491
Temperature: 1.350000
Total energy: -504.093868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.093868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.379125 (E_RNA)
where:
Base-Base interactions energy: -336.197
where: short stacking energy: -144.025
Base-Backbone interact. energy: 1.412
local terms energy: -173.594233
where:
bonds (distance) C4'-P energy: -43.600
bonds (distance) P-C4' energy: -34.754
flat angles C4'-P-C4' energy: -43.555
flat angles P-C4'-P energy: -19.564
tors. eta vs tors. theta energy: -32.121
Dist. restrs. and SS energy: 4.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 492
Temperature: 0.900000
Total energy: -818.137478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.137478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.028827 (E_RNA)
where:
Base-Base interactions energy: -565.678
where: short stacking energy: -244.784
Base-Backbone interact. energy: -0.430
local terms energy: -253.920130
where:
bonds (distance) C4'-P energy: -43.147
bonds (distance) P-C4' energy: -55.987
flat angles C4'-P-C4' energy: -51.989
flat angles P-C4'-P energy: -36.866
tors. eta vs tors. theta energy: -65.931
Dist. restrs. and SS energy: 1.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 492
Temperature: 0.964286
Total energy: -774.017071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.017071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.017422 (E_RNA)
where:
Base-Base interactions energy: -542.724
where: short stacking energy: -223.141
Base-Backbone interact. energy: -2.913
local terms energy: -232.381379
where:
bonds (distance) C4'-P energy: -48.437
bonds (distance) P-C4' energy: -51.219
flat angles C4'-P-C4' energy: -49.537
flat angles P-C4'-P energy: -32.714
tors. eta vs tors. theta energy: -50.474
Dist. restrs. and SS energy: 4.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 492
Temperature: 1.028571
Total energy: -758.994414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.994414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.546585 (E_RNA)
where:
Base-Base interactions energy: -536.811
where: short stacking energy: -222.845
Base-Backbone interact. energy: -0.417
local terms energy: -223.318052
where:
bonds (distance) C4'-P energy: -46.920
bonds (distance) P-C4' energy: -46.065
flat angles C4'-P-C4' energy: -45.665
flat angles P-C4'-P energy: -23.542
tors. eta vs tors. theta energy: -61.126
Dist. restrs. and SS energy: 1.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 492
Temperature: 1.092857
Total energy: -722.754264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.754264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.305211 (E_RNA)
where:
Base-Base interactions energy: -507.129
where: short stacking energy: -222.082
Base-Backbone interact. energy: -0.265
local terms energy: -216.911268
where:
bonds (distance) C4'-P energy: -43.247
bonds (distance) P-C4' energy: -38.223
flat angles C4'-P-C4' energy: -44.218
flat angles P-C4'-P energy: -31.631
tors. eta vs tors. theta energy: -59.592
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: 5, replica: 8
=====================================
Write number: 492
Temperature: 1.157143
Total energy: -621.018130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.018130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.490836 (E_RNA)
where:
Base-Base interactions energy: -412.259
where: short stacking energy: -171.836
Base-Backbone interact. energy: -1.515
local terms energy: -207.867710
where:
bonds (distance) C4'-P energy: -40.398
bonds (distance) P-C4' energy: -44.028
flat angles C4'-P-C4' energy: -49.003
flat angles P-C4'-P energy: -27.849
tors. eta vs tors. theta energy: -46.589
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 492
Temperature: 1.221429
Total energy: -601.438526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.438526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.245060 (E_RNA)
where:
Base-Base interactions energy: -427.597
where: short stacking energy: -175.820
Base-Backbone interact. energy: -1.449
local terms energy: -173.199193
where:
bonds (distance) C4'-P energy: -31.851
bonds (distance) P-C4' energy: -41.037
flat angles C4'-P-C4' energy: -35.161
flat angles P-C4'-P energy: -28.585
tors. eta vs tors. theta energy: -36.564
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: 7, replica: 1
=====================================
Write number: 492
Temperature: 1.285714
Total energy: -584.342343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.342343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.465822 (E_RNA)
where:
Base-Base interactions energy: -402.242
where: short stacking energy: -167.609
Base-Backbone interact. energy: -1.298
local terms energy: -181.926193
where:
bonds (distance) C4'-P energy: -39.254
bonds (distance) P-C4' energy: -44.047
flat angles C4'-P-C4' energy: -41.450
flat angles P-C4'-P energy: -21.966
tors. eta vs tors. theta energy: -35.209
Dist. restrs. and SS energy: 1.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 492
Temperature: 1.350000
Total energy: -522.718625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.718625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.354101 (E_RNA)
where:
Base-Base interactions energy: -360.609
where: short stacking energy: -144.484
Base-Backbone interact. energy: -0.824
local terms energy: -161.921057
where:
bonds (distance) C4'-P energy: -29.407
bonds (distance) P-C4' energy: -34.039
flat angles C4'-P-C4' energy: -38.867
flat angles P-C4'-P energy: -30.713
tors. eta vs tors. theta energy: -28.895
Dist. restrs. and SS energy: 0.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 493
Temperature: 0.900000
Total energy: -820.776965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.776965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.656904 (E_RNA)
where:
Base-Base interactions energy: -578.117
where: short stacking energy: -243.126
Base-Backbone interact. energy: 1.210
local terms energy: -245.749938
where:
bonds (distance) C4'-P energy: -41.662
bonds (distance) P-C4' energy: -46.282
flat angles C4'-P-C4' energy: -53.849
flat angles P-C4'-P energy: -37.601
tors. eta vs tors. theta energy: -66.356
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: 2, replica: 3
=====================================
Write number: 493
Temperature: 0.964286
Total energy: -774.904218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.904218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.554357 (E_RNA)
where:
Base-Base interactions energy: -542.334
where: short stacking energy: -223.787
Base-Backbone interact. energy: -1.493
local terms energy: -235.727284
where:
bonds (distance) C4'-P energy: -41.420
bonds (distance) P-C4' energy: -47.058
flat angles C4'-P-C4' energy: -52.417
flat angles P-C4'-P energy: -40.704
tors. eta vs tors. theta energy: -54.128
Dist. restrs. and SS energy: 4.650 (S_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: 493
Temperature: 1.028571
Total energy: -768.934698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.934698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.153023 (E_RNA)
where:
Base-Base interactions energy: -545.978
where: short stacking energy: -218.269
Base-Backbone interact. energy: -1.065
local terms energy: -223.109613
where:
bonds (distance) C4'-P energy: -40.741
bonds (distance) P-C4' energy: -40.923
flat angles C4'-P-C4' energy: -42.798
flat angles P-C4'-P energy: -35.276
tors. eta vs tors. theta energy: -63.371
Dist. restrs. and SS energy: 1.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 493
Temperature: 1.092857
Total energy: -700.933734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.933734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.053267 (E_RNA)
where:
Base-Base interactions energy: -490.108
where: short stacking energy: -200.149
Base-Backbone interact. energy: -1.113
local terms energy: -210.832150
where:
bonds (distance) C4'-P energy: -43.023
bonds (distance) P-C4' energy: -38.671
flat angles C4'-P-C4' energy: -53.569
flat angles P-C4'-P energy: -25.709
tors. eta vs tors. theta energy: -49.860
Dist. restrs. and SS energy: 1.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 493
Temperature: 1.157143
Total energy: -628.843612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.843612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.075536 (E_RNA)
where:
Base-Base interactions energy: -445.715
where: short stacking energy: -201.435
Base-Backbone interact. energy: -0.335
local terms energy: -184.025349
where:
bonds (distance) C4'-P energy: -38.528
bonds (distance) P-C4' energy: -34.460
flat angles C4'-P-C4' energy: -47.074
flat angles P-C4'-P energy: -22.807
tors. eta vs tors. theta energy: -41.157
Dist. restrs. and SS energy: 1.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 493
Temperature: 1.221429
Total energy: -605.105500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.105500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.214231 (E_RNA)
where:
Base-Base interactions energy: -424.850
where: short stacking energy: -175.906
Base-Backbone interact. energy: 0.199
local terms energy: -181.563521
where:
bonds (distance) C4'-P energy: -35.807
bonds (distance) P-C4' energy: -45.632
flat angles C4'-P-C4' energy: -45.075
flat angles P-C4'-P energy: -23.162
tors. eta vs tors. theta energy: -31.888
Dist. restrs. and SS energy: 1.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 493
Temperature: 1.285714
Total energy: -554.969865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.969865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.259296 (E_RNA)
where:
Base-Base interactions energy: -373.722
where: short stacking energy: -163.055
Base-Backbone interact. energy: -0.131
local terms energy: -181.406331
where:
bonds (distance) C4'-P energy: -31.194
bonds (distance) P-C4' energy: -44.390
flat angles C4'-P-C4' energy: -33.784
flat angles P-C4'-P energy: -36.749
tors. eta vs tors. theta energy: -35.289
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: 6
=====================================
Write number: 493
Temperature: 1.350000
Total energy: -510.490115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.490115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.369442 (E_RNA)
where:
Base-Base interactions energy: -359.528
where: short stacking energy: -152.740
Base-Backbone interact. energy: 0.406
local terms energy: -154.247607
where:
bonds (distance) C4'-P energy: -26.946
bonds (distance) P-C4' energy: -30.750
flat angles C4'-P-C4' energy: -33.407
flat angles P-C4'-P energy: -31.255
tors. eta vs tors. theta energy: -31.890
Dist. restrs. and SS energy: 2.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 494
Temperature: 0.900000
Total energy: -823.050624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.050624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.384995 (E_RNA)
where:
Base-Base interactions energy: -571.200
where: short stacking energy: -237.973
Base-Backbone interact. energy: -0.396
local terms energy: -252.789096
where:
bonds (distance) C4'-P energy: -47.846
bonds (distance) P-C4' energy: -49.262
flat angles C4'-P-C4' energy: -52.270
flat angles P-C4'-P energy: -38.672
tors. eta vs tors. theta energy: -64.738
Dist. restrs. and SS energy: 1.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 494
Temperature: 0.964286
Total energy: -761.559230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.559230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -763.549625 (E_RNA)
where:
Base-Base interactions energy: -528.839
where: short stacking energy: -223.172
Base-Backbone interact. energy: 0.439
local terms energy: -235.150270
where:
bonds (distance) C4'-P energy: -48.172
bonds (distance) P-C4' energy: -51.611
flat angles C4'-P-C4' energy: -48.599
flat angles P-C4'-P energy: -31.641
tors. eta vs tors. theta energy: -55.126
Dist. restrs. and SS energy: 1.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 494
Temperature: 1.028571
Total energy: -765.515641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.515641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.900619 (E_RNA)
where:
Base-Base interactions energy: -530.403
where: short stacking energy: -228.281
Base-Backbone interact. energy: -0.351
local terms energy: -237.146574
where:
bonds (distance) C4'-P energy: -47.997
bonds (distance) P-C4' energy: -41.976
flat angles C4'-P-C4' energy: -48.524
flat angles P-C4'-P energy: -41.234
tors. eta vs tors. theta energy: -57.416
Dist. restrs. and SS energy: 2.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 494
Temperature: 1.092857
Total energy: -729.258877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.258877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.608745 (E_RNA)
where:
Base-Base interactions energy: -502.298
where: short stacking energy: -218.375
Base-Backbone interact. energy: -0.504
local terms energy: -227.807185
where:
bonds (distance) C4'-P energy: -39.902
bonds (distance) P-C4' energy: -39.663
flat angles C4'-P-C4' energy: -50.215
flat angles P-C4'-P energy: -40.041
tors. eta vs tors. theta energy: -57.987
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: 5, replica: 8
=====================================
Write number: 494
Temperature: 1.157143
Total energy: -621.403505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.403505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.494453 (E_RNA)
where:
Base-Base interactions energy: -440.112
where: short stacking energy: -201.221
Base-Backbone interact. energy: -0.720
local terms energy: -182.197466
where:
bonds (distance) C4'-P energy: -28.442
bonds (distance) P-C4' energy: -44.613
flat angles C4'-P-C4' energy: -37.145
flat angles P-C4'-P energy: -30.076
tors. eta vs tors. theta energy: -41.922
Dist. restrs. and SS energy: 1.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 494
Temperature: 1.221429
Total energy: -628.665224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.665224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.554761 (E_RNA)
where:
Base-Base interactions energy: -427.430
where: short stacking energy: -197.231
Base-Backbone interact. energy: -1.159
local terms energy: -200.966024
where:
bonds (distance) C4'-P energy: -33.982
bonds (distance) P-C4' energy: -49.139
flat angles C4'-P-C4' energy: -48.271
flat angles P-C4'-P energy: -22.700
tors. eta vs tors. theta energy: -46.873
Dist. restrs. and SS energy: 0.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 494
Temperature: 1.285714
Total energy: -557.488427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.488427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.454537 (E_RNA)
where:
Base-Base interactions energy: -391.876
where: short stacking energy: -155.628
Base-Backbone interact. energy: -0.922
local terms energy: -165.656934
where:
bonds (distance) C4'-P energy: -38.228
bonds (distance) P-C4' energy: -37.617
flat angles C4'-P-C4' energy: -36.235
flat angles P-C4'-P energy: -20.397
tors. eta vs tors. theta energy: -33.180
Dist. restrs. and SS energy: 0.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 494
Temperature: 1.350000
Total energy: -520.507641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.507641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.335258 (E_RNA)
where:
Base-Base interactions energy: -382.988
where: short stacking energy: -163.085
Base-Backbone interact. energy: -0.730
local terms energy: -137.616668
where:
bonds (distance) C4'-P energy: -22.871
bonds (distance) P-C4' energy: -30.077
flat angles C4'-P-C4' energy: -34.835
flat angles P-C4'-P energy: -14.807
tors. eta vs tors. theta energy: -35.026
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: 4
=====================================
Write number: 495
Temperature: 0.900000
Total energy: -812.832520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.832520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.618431 (E_RNA)
where:
Base-Base interactions energy: -567.838
where: short stacking energy: -245.499
Base-Backbone interact. energy: -0.859
local terms energy: -244.921737
where:
bonds (distance) C4'-P energy: -46.576
bonds (distance) P-C4' energy: -45.162
flat angles C4'-P-C4' energy: -47.297
flat angles P-C4'-P energy: -36.065
tors. eta vs tors. theta energy: -69.822
Dist. restrs. and SS energy: 0.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 495
Temperature: 0.964286
Total energy: -778.243609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.243609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.830848 (E_RNA)
where:
Base-Base interactions energy: -544.220
where: short stacking energy: -244.563
Base-Backbone interact. energy: 2.421
local terms energy: -238.031994
where:
bonds (distance) C4'-P energy: -42.326
bonds (distance) P-C4' energy: -45.179
flat angles C4'-P-C4' energy: -52.354
flat angles P-C4'-P energy: -37.748
tors. eta vs tors. theta energy: -60.425
Dist. restrs. and SS energy: 1.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 495
Temperature: 1.028571
Total energy: -745.718667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.718667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.314242 (E_RNA)
where:
Base-Base interactions energy: -540.919
where: short stacking energy: -219.263
Base-Backbone interact. energy: -1.015
local terms energy: -207.380345
where:
bonds (distance) C4'-P energy: -38.077
bonds (distance) P-C4' energy: -40.282
flat angles C4'-P-C4' energy: -42.082
flat angles P-C4'-P energy: -34.260
tors. eta vs tors. theta energy: -52.679
Dist. restrs. and SS energy: 3.596 (S_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: 495
Temperature: 1.092857
Total energy: -731.127908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.127908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -731.652224 (E_RNA)
where:
Base-Base interactions energy: -526.361
where: short stacking energy: -221.440
Base-Backbone interact. energy: 0.654
local terms energy: -205.945231
where:
bonds (distance) C4'-P energy: -37.092
bonds (distance) P-C4' energy: -34.885
flat angles C4'-P-C4' energy: -38.312
flat angles P-C4'-P energy: -35.405
tors. eta vs tors. theta energy: -60.252
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: 5, replica: 8
=====================================
Write number: 495
Temperature: 1.157143
Total energy: -613.564199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.564199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.693768 (E_RNA)
where:
Base-Base interactions energy: -401.708
where: short stacking energy: -172.991
Base-Backbone interact. energy: -0.972
local terms energy: -212.014051
where:
bonds (distance) C4'-P energy: -34.264
bonds (distance) P-C4' energy: -57.219
flat angles C4'-P-C4' energy: -48.817
flat angles P-C4'-P energy: -32.256
tors. eta vs tors. theta energy: -39.458
Dist. restrs. and SS energy: 1.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 495
Temperature: 1.221429
Total energy: -589.926726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.926726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.819117 (E_RNA)
where:
Base-Base interactions energy: -406.132
where: short stacking energy: -167.602
Base-Backbone interact. energy: -1.019
local terms energy: -183.668230
where:
bonds (distance) C4'-P energy: -35.680
bonds (distance) P-C4' energy: -31.277
flat angles C4'-P-C4' energy: -37.520
flat angles P-C4'-P energy: -38.458
tors. eta vs tors. theta energy: -40.734
Dist. restrs. and SS energy: 0.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 495
Temperature: 1.285714
Total energy: -562.226747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.226747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.662064 (E_RNA)
where:
Base-Base interactions energy: -386.855
where: short stacking energy: -155.216
Base-Backbone interact. energy: -0.356
local terms energy: -175.451425
where:
bonds (distance) C4'-P energy: -41.040
bonds (distance) P-C4' energy: -33.797
flat angles C4'-P-C4' energy: -36.822
flat angles P-C4'-P energy: -34.021
tors. eta vs tors. theta energy: -29.772
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 495
Temperature: 1.350000
Total energy: -558.889357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.889357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.503066 (E_RNA)
where:
Base-Base interactions energy: -389.293
where: short stacking energy: -162.207
Base-Backbone interact. energy: 0.204
local terms energy: -171.414380
where:
bonds (distance) C4'-P energy: -34.417
bonds (distance) P-C4' energy: -31.933
flat angles C4'-P-C4' energy: -39.498
flat angles P-C4'-P energy: -24.303
tors. eta vs tors. theta energy: -41.263
Dist. restrs. and SS energy: 1.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 496
Temperature: 0.900000
Total energy: -817.100011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.100011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.698883 (E_RNA)
where:
Base-Base interactions energy: -575.654
where: short stacking energy: -243.514
Base-Backbone interact. energy: -1.556
local terms energy: -240.488278
where:
bonds (distance) C4'-P energy: -35.246
bonds (distance) P-C4' energy: -50.533
flat angles C4'-P-C4' energy: -52.562
flat angles P-C4'-P energy: -35.447
tors. eta vs tors. theta energy: -66.700
Dist. restrs. and SS energy: 0.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 496
Temperature: 0.964286
Total energy: -793.161760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.161760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.860812 (E_RNA)
where:
Base-Base interactions energy: -551.303
where: short stacking energy: -245.153
Base-Backbone interact. energy: 0.102
local terms energy: -243.659729
where:
bonds (distance) C4'-P energy: -51.707
bonds (distance) P-C4' energy: -41.206
flat angles C4'-P-C4' energy: -48.340
flat angles P-C4'-P energy: -35.497
tors. eta vs tors. theta energy: -66.909
Dist. restrs. and SS energy: 1.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 496
Temperature: 1.028571
Total energy: -740.906522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -740.906522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.689312 (E_RNA)
where:
Base-Base interactions energy: -537.408
where: short stacking energy: -219.996
Base-Backbone interact. energy: -1.207
local terms energy: -206.074234
where:
bonds (distance) C4'-P energy: -31.105
bonds (distance) P-C4' energy: -52.078
flat angles C4'-P-C4' energy: -50.389
flat angles P-C4'-P energy: -26.661
tors. eta vs tors. theta energy: -45.840
Dist. restrs. and SS energy: 3.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 496
Temperature: 1.092857
Total energy: -694.826368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.826368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.896429 (E_RNA)
where:
Base-Base interactions energy: -481.992
where: short stacking energy: -202.030
Base-Backbone interact. energy: 1.777
local terms energy: -215.681037
where:
bonds (distance) C4'-P energy: -40.848
bonds (distance) P-C4' energy: -49.372
flat angles C4'-P-C4' energy: -40.338
flat angles P-C4'-P energy: -29.829
tors. eta vs tors. theta energy: -55.294
Dist. restrs. and SS energy: 1.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 496
Temperature: 1.157143
Total energy: -650.288099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.288099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.400350 (E_RNA)
where:
Base-Base interactions energy: -448.947
where: short stacking energy: -205.141
Base-Backbone interact. energy: 0.387
local terms energy: -202.839963
where:
bonds (distance) C4'-P energy: -41.815
bonds (distance) P-C4' energy: -37.748
flat angles C4'-P-C4' energy: -50.782
flat angles P-C4'-P energy: -23.907
tors. eta vs tors. theta energy: -48.589
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: 6, replica: 1
=====================================
Write number: 496
Temperature: 1.221429
Total energy: -568.579229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.579229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.660879 (E_RNA)
where:
Base-Base interactions energy: -399.989
where: short stacking energy: -167.753
Base-Backbone interact. energy: 0.358
local terms energy: -170.029706
where:
bonds (distance) C4'-P energy: -27.063
bonds (distance) P-C4' energy: -40.111
flat angles C4'-P-C4' energy: -36.229
flat angles P-C4'-P energy: -28.896
tors. eta vs tors. theta energy: -37.731
Dist. restrs. and SS energy: 1.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 496
Temperature: 1.285714
Total energy: -565.036727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.036727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.039347 (E_RNA)
where:
Base-Base interactions energy: -377.818
where: short stacking energy: -167.891
Base-Backbone interact. energy: -0.896
local terms energy: -187.325076
where:
bonds (distance) C4'-P energy: -46.891
bonds (distance) P-C4' energy: -36.317
flat angles C4'-P-C4' energy: -45.394
flat angles P-C4'-P energy: -19.414
tors. eta vs tors. theta energy: -39.310
Dist. restrs. and SS energy: 1.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 496
Temperature: 1.350000
Total energy: -537.231195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.231195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.668565 (E_RNA)
where:
Base-Base interactions energy: -368.830
where: short stacking energy: -152.729
Base-Backbone interact. energy: -1.213
local terms energy: -168.625912
where:
bonds (distance) C4'-P energy: -43.961
bonds (distance) P-C4' energy: -35.310
flat angles C4'-P-C4' energy: -39.926
flat angles P-C4'-P energy: -14.317
tors. eta vs tors. theta energy: -35.111
Dist. restrs. and SS energy: 1.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 497
Temperature: 0.900000
Total energy: -820.268853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.268853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.731408 (E_RNA)
where:
Base-Base interactions energy: -571.223
where: short stacking energy: -244.462
Base-Backbone interact. energy: -2.853
local terms energy: -247.655726
where:
bonds (distance) C4'-P energy: -45.774
bonds (distance) P-C4' energy: -51.931
flat angles C4'-P-C4' energy: -49.840
flat angles P-C4'-P energy: -35.181
tors. eta vs tors. theta energy: -64.930
Dist. restrs. and SS energy: 1.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 497
Temperature: 0.964286
Total energy: -800.098388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.098388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.655532 (E_RNA)
where:
Base-Base interactions energy: -556.620
where: short stacking energy: -220.501
Base-Backbone interact. energy: 1.002
local terms energy: -246.037720
where:
bonds (distance) C4'-P energy: -44.923
bonds (distance) P-C4' energy: -47.509
flat angles C4'-P-C4' energy: -53.968
flat angles P-C4'-P energy: -40.214
tors. eta vs tors. theta energy: -59.424
Dist. restrs. and SS energy: 1.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 497
Temperature: 1.028571
Total energy: -749.970581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.970581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.093743 (E_RNA)
where:
Base-Base interactions energy: -543.093
where: short stacking energy: -236.930
Base-Backbone interact. energy: 0.953
local terms energy: -210.952889
where:
bonds (distance) C4'-P energy: -42.516
bonds (distance) P-C4' energy: -38.109
flat angles C4'-P-C4' energy: -47.632
flat angles P-C4'-P energy: -27.821
tors. eta vs tors. theta energy: -54.875
Dist. restrs. and SS energy: 3.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 497
Temperature: 1.092857
Total energy: -697.946993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.946993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.925212 (E_RNA)
where:
Base-Base interactions energy: -490.454
where: short stacking energy: -207.842
Base-Backbone interact. energy: -0.852
local terms energy: -207.619416
where:
bonds (distance) C4'-P energy: -39.451
bonds (distance) P-C4' energy: -42.631
flat angles C4'-P-C4' energy: -42.428
flat angles P-C4'-P energy: -31.373
tors. eta vs tors. theta energy: -51.737
Dist. restrs. and SS energy: 0.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 497
Temperature: 1.157143
Total energy: -645.026496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.026496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.134505 (E_RNA)
where:
Base-Base interactions energy: -443.424
where: short stacking energy: -188.066
Base-Backbone interact. energy: -0.244
local terms energy: -203.466297
where:
bonds (distance) C4'-P energy: -46.018
bonds (distance) P-C4' energy: -32.789
flat angles C4'-P-C4' energy: -48.662
flat angles P-C4'-P energy: -30.750
tors. eta vs tors. theta energy: -45.247
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: 6, replica: 6
=====================================
Write number: 497
Temperature: 1.221429
Total energy: -586.812709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.812709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.467650 (E_RNA)
where:
Base-Base interactions energy: -392.998
where: short stacking energy: -166.423
Base-Backbone interact. energy: -0.509
local terms energy: -193.960102
where:
bonds (distance) C4'-P energy: -42.026
bonds (distance) P-C4' energy: -43.883
flat angles C4'-P-C4' energy: -41.460
flat angles P-C4'-P energy: -26.816
tors. eta vs tors. theta energy: -39.776
Dist. restrs. and SS energy: 0.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 497
Temperature: 1.285714
Total energy: -558.184336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.184336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.828227 (E_RNA)
where:
Base-Base interactions energy: -368.773
where: short stacking energy: -163.237
Base-Backbone interact. energy: 0.388
local terms energy: -190.442948
where:
bonds (distance) C4'-P energy: -42.680
bonds (distance) P-C4' energy: -48.789
flat angles C4'-P-C4' energy: -37.647
flat angles P-C4'-P energy: -26.808
tors. eta vs tors. theta energy: -34.519
Dist. restrs. and SS energy: 0.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 497
Temperature: 1.350000
Total energy: -538.813938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.813938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.745405 (E_RNA)
where:
Base-Base interactions energy: -358.065
where: short stacking energy: -124.809
Base-Backbone interact. energy: -0.018
local terms energy: -182.662108
where:
bonds (distance) C4'-P energy: -38.203
bonds (distance) P-C4' energy: -43.017
flat angles C4'-P-C4' energy: -43.636
flat angles P-C4'-P energy: -28.460
tors. eta vs tors. theta energy: -29.346
Dist. restrs. and SS energy: 1.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 498
Temperature: 0.900000
Total energy: -832.979480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.979480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.535944 (E_RNA)
where:
Base-Base interactions energy: -572.637
where: short stacking energy: -242.365
Base-Backbone interact. energy: -2.356
local terms energy: -259.543052
where:
bonds (distance) C4'-P energy: -48.823
bonds (distance) P-C4' energy: -45.770
flat angles C4'-P-C4' energy: -55.551
flat angles P-C4'-P energy: -40.795
tors. eta vs tors. theta energy: -68.604
Dist. restrs. and SS energy: 1.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 498
Temperature: 0.964286
Total energy: -793.341428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.341428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.032459 (E_RNA)
where:
Base-Base interactions energy: -560.591
where: short stacking energy: -228.018
Base-Backbone interact. energy: -0.070
local terms energy: -235.371660
where:
bonds (distance) C4'-P energy: -46.945
bonds (distance) P-C4' energy: -44.630
flat angles C4'-P-C4' energy: -49.048
flat angles P-C4'-P energy: -39.099
tors. eta vs tors. theta energy: -55.649
Dist. restrs. and SS energy: 2.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 498
Temperature: 1.028571
Total energy: -757.299631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.299631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.167660 (E_RNA)
where:
Base-Base interactions energy: -537.357
where: short stacking energy: -221.391
Base-Backbone interact. energy: -0.881
local terms energy: -222.929578
where:
bonds (distance) C4'-P energy: -38.566
bonds (distance) P-C4' energy: -38.440
flat angles C4'-P-C4' energy: -53.847
flat angles P-C4'-P energy: -34.856
tors. eta vs tors. theta energy: -57.220
Dist. restrs. and SS energy: 3.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 498
Temperature: 1.092857
Total energy: -697.371762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.371762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.160614 (E_RNA)
where:
Base-Base interactions energy: -500.638
where: short stacking energy: -204.414
Base-Backbone interact. energy: -0.978
local terms energy: -196.544092
where:
bonds (distance) C4'-P energy: -30.292
bonds (distance) P-C4' energy: -44.480
flat angles C4'-P-C4' energy: -51.712
flat angles P-C4'-P energy: -17.426
tors. eta vs tors. theta energy: -52.634
Dist. restrs. and SS energy: 0.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 498
Temperature: 1.157143
Total energy: -621.375295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.375295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.719817 (E_RNA)
where:
Base-Base interactions energy: -436.664
where: short stacking energy: -204.927
Base-Backbone interact. energy: 1.232
local terms energy: -186.288365
where:
bonds (distance) C4'-P energy: -16.497
bonds (distance) P-C4' energy: -44.280
flat angles C4'-P-C4' energy: -41.317
flat angles P-C4'-P energy: -30.817
tors. eta vs tors. theta energy: -53.377
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: 498
Temperature: 1.221429
Total energy: -644.487371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.487371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.176752 (E_RNA)
where:
Base-Base interactions energy: -438.101
where: short stacking energy: -183.448
Base-Backbone interact. energy: 0.396
local terms energy: -207.971741
where:
bonds (distance) C4'-P energy: -40.710
bonds (distance) P-C4' energy: -38.163
flat angles C4'-P-C4' energy: -50.971
flat angles P-C4'-P energy: -31.742
tors. eta vs tors. theta energy: -46.385
Dist. restrs. and SS energy: 0.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 498
Temperature: 1.285714
Total energy: -515.383883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.383883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.276952 (E_RNA)
where:
Base-Base interactions energy: -349.601
where: short stacking energy: -149.184
Base-Backbone interact. energy: 2.570
local terms energy: -169.245781
where:
bonds (distance) C4'-P energy: -33.943
bonds (distance) P-C4' energy: -44.196
flat angles C4'-P-C4' energy: -34.586
flat angles P-C4'-P energy: -25.522
tors. eta vs tors. theta energy: -30.999
Dist. restrs. and SS energy: 0.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 498
Temperature: 1.350000
Total energy: -544.814863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.814863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.594040 (E_RNA)
where:
Base-Base interactions energy: -371.191
where: short stacking energy: -172.869
Base-Backbone interact. energy: -0.773
local terms energy: -173.630365
where:
bonds (distance) C4'-P energy: -33.644
bonds (distance) P-C4' energy: -33.236
flat angles C4'-P-C4' energy: -38.369
flat angles P-C4'-P energy: -23.239
tors. eta vs tors. theta energy: -45.143
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: 1, replica: 4
=====================================
Write number: 499
Temperature: 0.900000
Total energy: -824.177986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.177986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.548556 (E_RNA)
where:
Base-Base interactions energy: -590.751
where: short stacking energy: -253.043
Base-Backbone interact. energy: -1.557
local terms energy: -233.241028
where:
bonds (distance) C4'-P energy: -35.683
bonds (distance) P-C4' energy: -42.276
flat angles C4'-P-C4' energy: -49.374
flat angles P-C4'-P energy: -34.277
tors. eta vs tors. theta energy: -71.631
Dist. restrs. and SS energy: 1.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 499
Temperature: 0.964286
Total energy: -801.880095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.880095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.016197 (E_RNA)
where:
Base-Base interactions energy: -556.956
where: short stacking energy: -237.685
Base-Backbone interact. energy: -1.596
local terms energy: -245.463827
where:
bonds (distance) C4'-P energy: -43.389
bonds (distance) P-C4' energy: -47.378
flat angles C4'-P-C4' energy: -50.608
flat angles P-C4'-P energy: -40.384
tors. eta vs tors. theta energy: -63.705
Dist. restrs. and SS energy: 2.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 499
Temperature: 1.028571
Total energy: -765.878280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.878280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.522115 (E_RNA)
where:
Base-Base interactions energy: -534.949
where: short stacking energy: -224.633
Base-Backbone interact. energy: -1.462
local terms energy: -233.111838
where:
bonds (distance) C4'-P energy: -39.584
bonds (distance) P-C4' energy: -47.177
flat angles C4'-P-C4' energy: -52.702
flat angles P-C4'-P energy: -38.545
tors. eta vs tors. theta energy: -55.104
Dist. restrs. and SS energy: 3.644 (S_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: 499
Temperature: 1.092857
Total energy: -731.974959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.974959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.529985 (E_RNA)
where:
Base-Base interactions energy: -507.477
where: short stacking energy: -223.254
Base-Backbone interact. energy: -0.305
local terms energy: -225.748331
where:
bonds (distance) C4'-P energy: -46.258
bonds (distance) P-C4' energy: -40.651
flat angles C4'-P-C4' energy: -48.529
flat angles P-C4'-P energy: -32.451
tors. eta vs tors. theta energy: -57.859
Dist. restrs. and SS energy: 1.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 499
Temperature: 1.157143
Total energy: -623.823205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.823205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.032017 (E_RNA)
where:
Base-Base interactions energy: -423.941
where: short stacking energy: -191.381
Base-Backbone interact. energy: -0.958
local terms energy: -201.133175
where:
bonds (distance) C4'-P energy: -38.082
bonds (distance) P-C4' energy: -42.624
flat angles C4'-P-C4' energy: -45.166
flat angles P-C4'-P energy: -31.624
tors. eta vs tors. theta energy: -43.637
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: 6, replica: 8
=====================================
Write number: 499
Temperature: 1.221429
Total energy: -620.788842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.788842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.864001 (E_RNA)
where:
Base-Base interactions energy: -417.708
where: short stacking energy: -182.437
Base-Backbone interact. energy: -0.570
local terms energy: -203.586544
where:
bonds (distance) C4'-P energy: -40.783
bonds (distance) P-C4' energy: -42.711
flat angles C4'-P-C4' energy: -47.037
flat angles P-C4'-P energy: -23.607
tors. eta vs tors. theta energy: -49.449
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: 7, replica: 2
=====================================
Write number: 499
Temperature: 1.285714
Total energy: -548.970327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.970327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.049522 (E_RNA)
where:
Base-Base interactions energy: -379.201
where: short stacking energy: -152.723
Base-Backbone interact. energy: -0.465
local terms energy: -170.383165
where:
bonds (distance) C4'-P energy: -28.754
bonds (distance) P-C4' energy: -37.566
flat angles C4'-P-C4' energy: -41.062
flat angles P-C4'-P energy: -24.348
tors. eta vs tors. theta energy: -38.653
Dist. restrs. and SS energy: 1.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 499
Temperature: 1.350000
Total energy: -568.621429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.621429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.372780 (E_RNA)
where:
Base-Base interactions energy: -386.674
where: short stacking energy: -178.921
Base-Backbone interact. energy: 0.952
local terms energy: -183.650818
where:
bonds (distance) C4'-P energy: -30.328
bonds (distance) P-C4' energy: -45.501
flat angles C4'-P-C4' energy: -37.732
flat angles P-C4'-P energy: -25.275
tors. eta vs tors. theta energy: -44.816
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: 1, replica: 5
=====================================
Write number: 500
Temperature: 0.900000
Total energy: -820.704571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.704571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.970616 (E_RNA)
where:
Base-Base interactions energy: -579.586
where: short stacking energy: -240.271
Base-Backbone interact. energy: -0.507
local terms energy: -242.877716
where:
bonds (distance) C4'-P energy: -47.562
bonds (distance) P-C4' energy: -48.693
flat angles C4'-P-C4' energy: -54.269
flat angles P-C4'-P energy: -30.006
tors. eta vs tors. theta energy: -62.347
Dist. restrs. and SS energy: 2.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 500
Temperature: 0.964286
Total energy: -816.857293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.857293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.633044 (E_RNA)
where:
Base-Base interactions energy: -578.376
where: short stacking energy: -249.857
Base-Backbone interact. energy: -0.532
local terms energy: -239.725087
where:
bonds (distance) C4'-P energy: -47.504
bonds (distance) P-C4' energy: -42.063
flat angles C4'-P-C4' energy: -50.860
flat angles P-C4'-P energy: -33.405
tors. eta vs tors. theta energy: -65.893
Dist. restrs. and SS energy: 1.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 500
Temperature: 1.028571
Total energy: -755.453073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.453073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.668610 (E_RNA)
where:
Base-Base interactions energy: -546.678
where: short stacking energy: -223.238
Base-Backbone interact. energy: -2.663
local terms energy: -209.326795
where:
bonds (distance) C4'-P energy: -45.642
bonds (distance) P-C4' energy: -39.353
flat angles C4'-P-C4' energy: -45.036
flat angles P-C4'-P energy: -24.132
tors. eta vs tors. theta energy: -55.164
Dist. restrs. and SS energy: 3.216 (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: 7
=====================================
Write number: 500
Temperature: 1.092857
Total energy: -680.123035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.123035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.166787 (E_RNA)
where:
Base-Base interactions energy: -474.512
where: short stacking energy: -206.286
Base-Backbone interact. energy: -2.421
local terms energy: -204.233632
where:
bonds (distance) C4'-P energy: -31.539
bonds (distance) P-C4' energy: -51.672
flat angles C4'-P-C4' energy: -43.438
flat angles P-C4'-P energy: -25.421
tors. eta vs tors. theta energy: -52.164
Dist. restrs. and SS energy: 1.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 500
Temperature: 1.157143
Total energy: -636.173309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.173309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.519570 (E_RNA)
where:
Base-Base interactions energy: -433.789
where: short stacking energy: -192.353
Base-Backbone interact. energy: 0.463
local terms energy: -204.194121
where:
bonds (distance) C4'-P energy: -33.652
bonds (distance) P-C4' energy: -42.083
flat angles C4'-P-C4' energy: -51.909
flat angles P-C4'-P energy: -27.581
tors. eta vs tors. theta energy: -48.970
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: 6, replica: 6
=====================================
Write number: 500
Temperature: 1.221429
Total energy: -614.845562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.845562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.199424 (E_RNA)
where:
Base-Base interactions energy: -426.692
where: short stacking energy: -192.835
Base-Backbone interact. energy: 0.092
local terms energy: -189.598761
where:
bonds (distance) C4'-P energy: -26.908
bonds (distance) P-C4' energy: -42.230
flat angles C4'-P-C4' energy: -44.859
flat angles P-C4'-P energy: -29.528
tors. eta vs tors. theta energy: -46.075
Dist. restrs. and SS energy: 1.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 500
Temperature: 1.285714
Total energy: -577.221509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.221509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.524168 (E_RNA)
where:
Base-Base interactions energy: -409.948
where: short stacking energy: -171.631
Base-Backbone interact. energy: 6.623
local terms energy: -175.199574
where:
bonds (distance) C4'-P energy: -32.877
bonds (distance) P-C4' energy: -38.362
flat angles C4'-P-C4' energy: -34.865
flat angles P-C4'-P energy: -29.393
tors. eta vs tors. theta energy: -39.702
Dist. restrs. and SS energy: 1.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 500
Temperature: 1.350000
Total energy: -555.535142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.535142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.272325 (E_RNA)
where:
Base-Base interactions energy: -376.851
where: short stacking energy: -163.426
Base-Backbone interact. energy: -0.766
local terms energy: -179.655836
where:
bonds (distance) C4'-P energy: -30.021
bonds (distance) P-C4' energy: -31.430
flat angles C4'-P-C4' energy: -42.980
flat angles P-C4'-P energy: -27.951
tors. eta vs tors. theta energy: -47.274
Dist. restrs. and SS energy: 1.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 501
Temperature: 0.900000
Total energy: -825.217164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.217164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.575743 (E_RNA)
where:
Base-Base interactions energy: -588.272
where: short stacking energy: -237.383
Base-Backbone interact. energy: -0.631
local terms energy: -238.672981
where:
bonds (distance) C4'-P energy: -38.760
bonds (distance) P-C4' energy: -51.165
flat angles C4'-P-C4' energy: -55.223
flat angles P-C4'-P energy: -31.714
tors. eta vs tors. theta energy: -61.812
Dist. restrs. and SS energy: 2.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 501
Temperature: 0.964286
Total energy: -811.108925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.108925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.260423 (E_RNA)
where:
Base-Base interactions energy: -571.388
where: short stacking energy: -234.282
Base-Backbone interact. energy: -1.728
local terms energy: -239.372779
where:
bonds (distance) C4'-P energy: -38.540
bonds (distance) P-C4' energy: -43.409
flat angles C4'-P-C4' energy: -52.609
flat angles P-C4'-P energy: -38.926
tors. eta vs tors. theta energy: -65.889
Dist. restrs. and SS energy: 1.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 501
Temperature: 1.028571
Total energy: -756.821213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.821213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.334928 (E_RNA)
where:
Base-Base interactions energy: -524.505
where: short stacking energy: -226.452
Base-Backbone interact. energy: -1.548
local terms energy: -234.281771
where:
bonds (distance) C4'-P energy: -46.055
bonds (distance) P-C4' energy: -50.212
flat angles C4'-P-C4' energy: -45.385
flat angles P-C4'-P energy: -31.496
tors. eta vs tors. theta energy: -61.133
Dist. restrs. and SS energy: 3.514 (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: 7
=====================================
Write number: 501
Temperature: 1.092857
Total energy: -700.477756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.477756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.370047 (E_RNA)
where:
Base-Base interactions energy: -500.552
where: short stacking energy: -206.253
Base-Backbone interact. energy: -1.119
local terms energy: -199.698914
where:
bonds (distance) C4'-P energy: -37.117
bonds (distance) P-C4' energy: -44.118
flat angles C4'-P-C4' energy: -43.900
flat angles P-C4'-P energy: -23.482
tors. eta vs tors. theta energy: -51.081
Dist. restrs. and SS energy: 0.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 501
Temperature: 1.157143
Total energy: -637.935780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.935780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.795526 (E_RNA)
where:
Base-Base interactions energy: -425.322
where: short stacking energy: -175.502
Base-Backbone interact. energy: -1.188
local terms energy: -212.285817
where:
bonds (distance) C4'-P energy: -42.531
bonds (distance) P-C4' energy: -49.341
flat angles C4'-P-C4' energy: -41.597
flat angles P-C4'-P energy: -31.812
tors. eta vs tors. theta energy: -47.005
Dist. restrs. and SS energy: 0.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 501
Temperature: 1.221429
Total energy: -622.590352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.590352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.177966 (E_RNA)
where:
Base-Base interactions energy: -422.862
where: short stacking energy: -194.888
Base-Backbone interact. energy: 1.843
local terms energy: -203.159068
where:
bonds (distance) C4'-P energy: -37.335
bonds (distance) P-C4' energy: -33.244
flat angles C4'-P-C4' energy: -46.074
flat angles P-C4'-P energy: -33.081
tors. eta vs tors. theta energy: -53.424
Dist. restrs. and SS energy: 1.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 501
Temperature: 1.285714
Total energy: -556.190084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.190084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.184506 (E_RNA)
where:
Base-Base interactions energy: -377.937
where: short stacking energy: -155.054
Base-Backbone interact. energy: -0.591
local terms energy: -179.656048
where:
bonds (distance) C4'-P energy: -44.035
bonds (distance) P-C4' energy: -34.332
flat angles C4'-P-C4' energy: -40.608
flat angles P-C4'-P energy: -30.221
tors. eta vs tors. theta energy: -30.460
Dist. restrs. and SS energy: 1.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 501
Temperature: 1.350000
Total energy: -563.772548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.772548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.991000 (E_RNA)
where:
Base-Base interactions energy: -388.921
where: short stacking energy: -166.783
Base-Backbone interact. energy: 0.323
local terms energy: -176.392723
where:
bonds (distance) C4'-P energy: -20.481
bonds (distance) P-C4' energy: -39.037
flat angles C4'-P-C4' energy: -43.185
flat angles P-C4'-P energy: -23.513
tors. eta vs tors. theta energy: -50.177
Dist. restrs. and SS energy: 1.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
replica 4 ended at temp. level: 1, temp: 0.900000
for this replica:
moves confirmed at first: 3654098
moves confirmed later: 3965367
all moves confirmed: 7619465
percent of confirmed moves: 9.524331
current total energy: -774.635685
recalc. total energy: -774.635685
replica 5 ended at temp. level: 2, temp: 0.964286
for this replica:
moves confirmed at first: 3524075
moves confirmed later: 3792030
all moves confirmed: 7316105
percent of confirmed moves: 9.145131
current total energy: -767.881427
recalc. total energy: -767.881427
replica 3 ended at temp. level: 3, temp: 1.028571
for this replica:
moves confirmed at first: 3405039
moves confirmed later: 3659853
all moves confirmed: 7064892
percent of confirmed moves: 8.831115
current total energy: -739.851490
recalc. total energy: -739.851490
replica 7 ended at temp. level: 4, temp: 1.092857
for this replica:
moves confirmed at first: 4988968
moves confirmed later: 5626849
all moves confirmed: 10615817
percent of confirmed moves: 13.269771
current total energy: -675.358438
recalc. total energy: -675.358438
replica 8 ended at temp. level: 5, temp: 1.157143
for this replica:
moves confirmed at first: 4455218
moves confirmed later: 4946624
all moves confirmed: 9401842
percent of confirmed moves: 11.752303
current total energy: -584.601798
recalc. total energy: -584.601798
replica 6 ended at temp. level: 6, temp: 1.221429
for this replica:
moves confirmed at first: 4837698
moves confirmed later: 5462631
all moves confirmed: 10300329
percent of confirmed moves: 12.875411
current total energy: -529.840187
recalc. total energy: -529.840187
replica 1 ended at temp. level: 7, temp: 1.285714
for this replica:
moves confirmed at first: 4460357
moves confirmed later: 4976187
all moves confirmed: 9436544
percent of confirmed moves: 11.795680
current total energy: -541.584779
recalc. total energy: -541.584779
replica 2 ended at temp. level: 8, temp: 1.350000
for this replica:
moves confirmed at first: 4613968
moves confirmed later: 5180605
all moves confirmed: 9794573
percent of confirmed moves: 12.243216
current total energy: -462.265421
recalc. total energy: -462.265421
out arg RESULTS//1/5bj0-ed1b5aa5_01
Time of doing 800000 iterations: 989.327 seconds