SimRNA (c) 2009-2024 Genesilico, ver. 3.33
Replica Exchange Monte Carlo Method is SWITCHED ON
10 replicas were ordered
.reading parameteres
setting random seed = 1
initiating replica nr: 1
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CAV1_2-e1020c9f/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CAV1_2-e1020c9f/inputs/seq.fa: 2
curr_seq: _GGAAUAAGUUCAAAUUCUUUU_
curr_seq: _AAGAAUUUGAACUUAUUCCAG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GGAAUAAGUUCAAAUUCUUUU
chainId: B, chainSeq: AAGAAUUUGAACUUAUUCCAG
RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000
RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000
RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000
RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000
RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000
RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000
RNA chains:
chain A contains 21 nucleotides
chain B contains 21 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220
n_atoms_counter: 220
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((((((((((((.._
chain: 2: _))))))))))))))))))).._
nucl1: 18, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24
nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25
nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26
nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27
nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28
nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37
nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38
nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39
nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 42.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 0.900
successfully initiated
initiating replica nr: 2
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CAV1_2-e1020c9f/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CAV1_2-e1020c9f/inputs/seq.fa: 2
curr_seq: _GGAAUAAGUUCAAAUUCUUUU_
curr_seq: _AAGAAUUUGAACUUAUUCCAG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GGAAUAAGUUCAAAUUCUUUU
chainId: B, chainSeq: AAGAAUUUGAACUUAUUCCAG
RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000
RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000
RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000
RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000
RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000
RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000
RNA chains:
chain A contains 21 nucleotides
chain B contains 21 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220
n_atoms_counter: 220
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((((((((((((.._
chain: 2: _))))))))))))))))))).._
nucl1: 18, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24
nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25
nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26
nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27
nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28
nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37
nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38
nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39
nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 42.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 0.950
successfully initiated
initiating replica nr: 3
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CAV1_2-e1020c9f/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CAV1_2-e1020c9f/inputs/seq.fa: 2
curr_seq: _GGAAUAAGUUCAAAUUCUUUU_
curr_seq: _AAGAAUUUGAACUUAUUCCAG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GGAAUAAGUUCAAAUUCUUUU
chainId: B, chainSeq: AAGAAUUUGAACUUAUUCCAG
RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000
RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000
RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000
RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000
RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000
RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000
RNA chains:
chain A contains 21 nucleotides
chain B contains 21 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220
n_atoms_counter: 220
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((((((((((((.._
chain: 2: _))))))))))))))))))).._
nucl1: 18, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24
nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25
nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26
nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27
nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28
nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37
nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38
nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39
nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 42.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.000
successfully initiated
initiating replica nr: 4
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CAV1_2-e1020c9f/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CAV1_2-e1020c9f/inputs/seq.fa: 2
curr_seq: _GGAAUAAGUUCAAAUUCUUUU_
curr_seq: _AAGAAUUUGAACUUAUUCCAG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GGAAUAAGUUCAAAUUCUUUU
chainId: B, chainSeq: AAGAAUUUGAACUUAUUCCAG
RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000
RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000
RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000
RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000
RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000
RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000
RNA chains:
chain A contains 21 nucleotides
chain B contains 21 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220
n_atoms_counter: 220
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((((((((((((.._
chain: 2: _))))))))))))))))))).._
nucl1: 18, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24
nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25
nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26
nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27
nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28
nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37
nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38
nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39
nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 42.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.050
successfully initiated
initiating replica nr: 5
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CAV1_2-e1020c9f/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CAV1_2-e1020c9f/inputs/seq.fa: 2
curr_seq: _GGAAUAAGUUCAAAUUCUUUU_
curr_seq: _AAGAAUUUGAACUUAUUCCAG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GGAAUAAGUUCAAAUUCUUUU
chainId: B, chainSeq: AAGAAUUUGAACUUAUUCCAG
RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000
RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000
RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000
RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000
RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000
RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000
RNA chains:
chain A contains 21 nucleotides
chain B contains 21 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220
n_atoms_counter: 220
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((((((((((((.._
chain: 2: _))))))))))))))))))).._
nucl1: 18, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24
nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25
nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26
nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27
nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28
nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37
nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38
nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39
nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 42.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.100
successfully initiated
initiating replica nr: 6
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CAV1_2-e1020c9f/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CAV1_2-e1020c9f/inputs/seq.fa: 2
curr_seq: _GGAAUAAGUUCAAAUUCUUUU_
curr_seq: _AAGAAUUUGAACUUAUUCCAG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GGAAUAAGUUCAAAUUCUUUU
chainId: B, chainSeq: AAGAAUUUGAACUUAUUCCAG
RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000
RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000
RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000
RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000
RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000
RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000
RNA chains:
chain A contains 21 nucleotides
chain B contains 21 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220
n_atoms_counter: 220
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((((((((((((.._
chain: 2: _))))))))))))))))))).._
nucl1: 18, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24
nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25
nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26
nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27
nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28
nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37
nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38
nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39
nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 42.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.150
successfully initiated
initiating replica nr: 7
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CAV1_2-e1020c9f/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CAV1_2-e1020c9f/inputs/seq.fa: 2
curr_seq: _GGAAUAAGUUCAAAUUCUUUU_
curr_seq: _AAGAAUUUGAACUUAUUCCAG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GGAAUAAGUUCAAAUUCUUUU
chainId: B, chainSeq: AAGAAUUUGAACUUAUUCCAG
RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000
RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000
RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000
RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000
RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000
RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000
RNA chains:
chain A contains 21 nucleotides
chain B contains 21 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220
n_atoms_counter: 220
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((((((((((((.._
chain: 2: _))))))))))))))))))).._
nucl1: 18, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24
nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25
nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26
nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27
nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28
nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37
nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38
nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39
nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 42.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.200
successfully initiated
initiating replica nr: 8
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CAV1_2-e1020c9f/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CAV1_2-e1020c9f/inputs/seq.fa: 2
curr_seq: _GGAAUAAGUUCAAAUUCUUUU_
curr_seq: _AAGAAUUUGAACUUAUUCCAG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GGAAUAAGUUCAAAUUCUUUU
chainId: B, chainSeq: AAGAAUUUGAACUUAUUCCAG
RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000
RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000
RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000
RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000
RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000
RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000
RNA chains:
chain A contains 21 nucleotides
chain B contains 21 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220
n_atoms_counter: 220
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((((((((((((.._
chain: 2: _))))))))))))))))))).._
nucl1: 18, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24
nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25
nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26
nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27
nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28
nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37
nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38
nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39
nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 42.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.250
successfully initiated
initiating replica nr: 9
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CAV1_2-e1020c9f/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CAV1_2-e1020c9f/inputs/seq.fa: 2
curr_seq: _GGAAUAAGUUCAAAUUCUUUU_
curr_seq: _AAGAAUUUGAACUUAUUCCAG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GGAAUAAGUUCAAAUUCUUUU
chainId: B, chainSeq: AAGAAUUUGAACUUAUUCCAG
RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000
RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000
RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000
RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000
RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000
RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000
RNA chains:
chain A contains 21 nucleotides
chain B contains 21 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220
n_atoms_counter: 220
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((((((((((((.._
chain: 2: _))))))))))))))))))).._
nucl1: 18, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24
nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25
nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26
nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27
nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28
nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37
nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38
nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39
nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 42.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.300
successfully initiated
initiating replica nr: 10
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CAV1_2-e1020c9f/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CAV1_2-e1020c9f/inputs/seq.fa: 2
curr_seq: _GGAAUAAGUUCAAAUUCUUUU_
curr_seq: _AAGAAUUUGAACUUAUUCCAG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GGAAUAAGUUCAAAUUCUUUU
chainId: B, chainSeq: AAGAAUUUGAACUUAUUCCAG
RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000
RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000
RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000
RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000
RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000
RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000
RNA chains:
chain A contains 21 nucleotides
chain B contains 21 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220
n_atoms_counter: 220
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((((((((((((.._
chain: 2: _))))))))))))))))))).._
nucl1: 18, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24
nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25
nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26
nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27
nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28
nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37
nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38
nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39
nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 42.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.350
successfully initiated
.calculating
program compiled for parallel execution of replicas in Replica Exchange MC method
program can utilize maximum as many CPU cores as replicas, in this case: 10
==================================
temp. level: 1, replica: 1
=====================================
Write number: 1
Temperature: 0.900000
Total energy: 646.977138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 646.977138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.384398 (E_RNA)
where:
Base-Base interactions energy: -0.832
where: short stacking energy: -0.832
Base-Backbone interact. energy: -0.000
local terms energy: -164.270538
where:
bonds (distance) C4'-P energy: -40.806
bonds (distance) P-C4' energy: -39.365
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -35.275
tors. eta vs tors. theta energy: -17.987
Dist. restrs. and SS energy: 749.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 62.718 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 1
Temperature: 0.950000
Total energy: 646.977138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 646.977138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.384398 (E_RNA)
where:
Base-Base interactions energy: -0.832
where: short stacking energy: -0.832
Base-Backbone interact. energy: -0.000
local terms energy: -164.270538
where:
bonds (distance) C4'-P energy: -40.806
bonds (distance) P-C4' energy: -39.365
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -35.275
tors. eta vs tors. theta energy: -17.987
Dist. restrs. and SS energy: 749.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 62.718 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 1
Temperature: 1.000000
Total energy: 646.977138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 646.977138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.384398 (E_RNA)
where:
Base-Base interactions energy: -0.832
where: short stacking energy: -0.832
Base-Backbone interact. energy: -0.000
local terms energy: -164.270538
where:
bonds (distance) C4'-P energy: -40.806
bonds (distance) P-C4' energy: -39.365
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -35.275
tors. eta vs tors. theta energy: -17.987
Dist. restrs. and SS energy: 749.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 62.718 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 1
Temperature: 1.050000
Total energy: 646.977138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 646.977138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.384398 (E_RNA)
where:
Base-Base interactions energy: -0.832
where: short stacking energy: -0.832
Base-Backbone interact. energy: -0.000
local terms energy: -164.270538
where:
bonds (distance) C4'-P energy: -40.806
bonds (distance) P-C4' energy: -39.365
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -35.275
tors. eta vs tors. theta energy: -17.987
Dist. restrs. and SS energy: 749.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 62.718 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 1
Temperature: 1.100000
Total energy: 646.977138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 646.977138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.384398 (E_RNA)
where:
Base-Base interactions energy: -0.832
where: short stacking energy: -0.832
Base-Backbone interact. energy: -0.000
local terms energy: -164.270538
where:
bonds (distance) C4'-P energy: -40.806
bonds (distance) P-C4' energy: -39.365
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -35.275
tors. eta vs tors. theta energy: -17.987
Dist. restrs. and SS energy: 749.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 62.718 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 1
Temperature: 1.150000
Total energy: 646.977138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 646.977138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.384398 (E_RNA)
where:
Base-Base interactions energy: -0.832
where: short stacking energy: -0.832
Base-Backbone interact. energy: -0.000
local terms energy: -164.270538
where:
bonds (distance) C4'-P energy: -40.806
bonds (distance) P-C4' energy: -39.365
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -35.275
tors. eta vs tors. theta energy: -17.987
Dist. restrs. and SS energy: 749.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 62.718 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 1
Temperature: 1.200000
Total energy: 646.977138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 646.977138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.384398 (E_RNA)
where:
Base-Base interactions energy: -0.832
where: short stacking energy: -0.832
Base-Backbone interact. energy: -0.000
local terms energy: -164.270538
where:
bonds (distance) C4'-P energy: -40.806
bonds (distance) P-C4' energy: -39.365
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -35.275
tors. eta vs tors. theta energy: -17.987
Dist. restrs. and SS energy: 749.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 62.718 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 1
Temperature: 1.250000
Total energy: 646.977138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 646.977138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.384398 (E_RNA)
where:
Base-Base interactions energy: -0.832
where: short stacking energy: -0.832
Base-Backbone interact. energy: -0.000
local terms energy: -164.270538
where:
bonds (distance) C4'-P energy: -40.806
bonds (distance) P-C4' energy: -39.365
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -35.275
tors. eta vs tors. theta energy: -17.987
Dist. restrs. and SS energy: 749.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 62.718 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 1
Temperature: 1.300000
Total energy: 646.977138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 646.977138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.384398 (E_RNA)
where:
Base-Base interactions energy: -0.832
where: short stacking energy: -0.832
Base-Backbone interact. energy: -0.000
local terms energy: -164.270538
where:
bonds (distance) C4'-P energy: -40.806
bonds (distance) P-C4' energy: -39.365
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -35.275
tors. eta vs tors. theta energy: -17.987
Dist. restrs. and SS energy: 749.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 62.718 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 1
Temperature: 1.350000
Total energy: 646.977138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 646.977138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.384398 (E_RNA)
where:
Base-Base interactions energy: -0.832
where: short stacking energy: -0.832
Base-Backbone interact. energy: -0.000
local terms energy: -164.270538
where:
bonds (distance) C4'-P energy: -40.806
bonds (distance) P-C4' energy: -39.365
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -35.275
tors. eta vs tors. theta energy: -17.987
Dist. restrs. and SS energy: 749.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 62.718 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 2
Temperature: 0.900000
Total energy: -332.285837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.285837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.594618 (E_RNA)
where:
Base-Base interactions energy: -235.618
where: short stacking energy: -67.404
Base-Backbone interact. energy: -0.132
local terms energy: -106.886872
where:
bonds (distance) C4'-P energy: -23.447
bonds (distance) P-C4' energy: -28.526
flat angles C4'-P-C4' energy: -21.920
flat angles P-C4'-P energy: -16.394
tors. eta vs tors. theta energy: -16.600
Dist. restrs. and SS energy: 9.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.042 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 2
Temperature: 0.950000
Total energy: -294.922483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.922483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.856461 (E_RNA)
where:
Base-Base interactions energy: -204.308
where: short stacking energy: -57.819
Base-Backbone interact. energy: -0.082
local terms energy: -97.466795
where:
bonds (distance) C4'-P energy: -21.541
bonds (distance) P-C4' energy: -24.302
flat angles C4'-P-C4' energy: -25.098
flat angles P-C4'-P energy: -8.505
tors. eta vs tors. theta energy: -18.021
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: 3, replica: 3
=====================================
Write number: 2
Temperature: 1.000000
Total energy: -304.247282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.247282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.995552 (E_RNA)
where:
Base-Base interactions energy: -210.965
where: short stacking energy: -53.781
Base-Backbone interact. energy: -0.157
local terms energy: -97.873290
where:
bonds (distance) C4'-P energy: -22.459
bonds (distance) P-C4' energy: -24.209
flat angles C4'-P-C4' energy: -20.915
flat angles P-C4'-P energy: -9.723
tors. eta vs tors. theta energy: -20.567
Dist. restrs. and SS energy: 4.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 2
Temperature: 1.050000
Total energy: -348.462347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.462347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.121977 (E_RNA)
where:
Base-Base interactions energy: -250.739
where: short stacking energy: -78.575
Base-Backbone interact. energy: -0.529
local terms energy: -104.237089
where:
bonds (distance) C4'-P energy: -31.424
bonds (distance) P-C4' energy: -21.702
flat angles C4'-P-C4' energy: -26.373
flat angles P-C4'-P energy: -7.153
tors. eta vs tors. theta energy: -17.586
Dist. restrs. and SS energy: 6.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 2
Temperature: 1.100000
Total energy: -298.855435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.855435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.851241 (E_RNA)
where:
Base-Base interactions energy: -210.815
where: short stacking energy: -67.072
Base-Backbone interact. energy: -0.317
local terms energy: -101.812310
where:
bonds (distance) C4'-P energy: -25.022
bonds (distance) P-C4' energy: -25.816
flat angles C4'-P-C4' energy: -16.674
flat angles P-C4'-P energy: -13.875
tors. eta vs tors. theta energy: -20.425
Dist. restrs. and SS energy: 12.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.093 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 2
Temperature: 1.150000
Total energy: -253.633720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.633720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.181548 (E_RNA)
where:
Base-Base interactions energy: -166.358
where: short stacking energy: -74.555
Base-Backbone interact. energy: -0.980
local terms energy: -98.843645
where:
bonds (distance) C4'-P energy: -23.250
bonds (distance) P-C4' energy: -23.127
flat angles C4'-P-C4' energy: -15.143
flat angles P-C4'-P energy: -17.557
tors. eta vs tors. theta energy: -19.767
Dist. restrs. and SS energy: 12.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 2
Temperature: 1.200000
Total energy: -286.117160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.117160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.417495 (E_RNA)
where:
Base-Base interactions energy: -204.264
where: short stacking energy: -56.969
Base-Backbone interact. energy: 1.726
local terms energy: -92.810908
where:
bonds (distance) C4'-P energy: -20.343
bonds (distance) P-C4' energy: -28.765
flat angles C4'-P-C4' energy: -20.754
flat angles P-C4'-P energy: -8.577
tors. eta vs tors. theta energy: -14.371
Dist. restrs. and SS energy: 7.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.932 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 2
Temperature: 1.250000
Total energy: -290.623209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.623209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.322308 (E_RNA)
where:
Base-Base interactions energy: -209.317
where: short stacking energy: -64.057
Base-Backbone interact. energy: 0.872
local terms energy: -94.300515
where:
bonds (distance) C4'-P energy: -23.702
bonds (distance) P-C4' energy: -21.183
flat angles C4'-P-C4' energy: -13.015
flat angles P-C4'-P energy: -14.761
tors. eta vs tors. theta energy: -21.639
Dist. restrs. and SS energy: 10.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.422 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 2
Temperature: 1.300000
Total energy: -231.017275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.017275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.412663 (E_RNA)
where:
Base-Base interactions energy: -169.454
where: short stacking energy: -44.401
Base-Backbone interact. energy: -0.983
local terms energy: -72.809817
where:
bonds (distance) C4'-P energy: -18.434
bonds (distance) P-C4' energy: -14.244
flat angles C4'-P-C4' energy: -14.037
flat angles P-C4'-P energy: -15.107
tors. eta vs tors. theta energy: -10.988
Dist. restrs. and SS energy: 11.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 2
Temperature: 1.350000
Total energy: -260.802055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.802055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.425335 (E_RNA)
where:
Base-Base interactions energy: -179.085
where: short stacking energy: -64.605
Base-Backbone interact. energy: -0.446
local terms energy: -92.894190
where:
bonds (distance) C4'-P energy: -20.207
bonds (distance) P-C4' energy: -27.522
flat angles C4'-P-C4' energy: -19.035
flat angles P-C4'-P energy: -7.387
tors. eta vs tors. theta energy: -18.744
Dist. restrs. and SS energy: 11.623 (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: 1
=====================================
Write number: 3
Temperature: 0.900000
Total energy: -354.824373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.824373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.310604 (E_RNA)
where:
Base-Base interactions energy: -255.579
where: short stacking energy: -74.891
Base-Backbone interact. energy: -0.137
local terms energy: -107.594534
where:
bonds (distance) C4'-P energy: -23.531
bonds (distance) P-C4' energy: -30.222
flat angles C4'-P-C4' energy: -20.834
flat angles P-C4'-P energy: -9.033
tors. eta vs tors. theta energy: -23.974
Dist. restrs. and SS energy: 8.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 3
Temperature: 0.950000
Total energy: -329.109453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.109453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.517909 (E_RNA)
where:
Base-Base interactions energy: -228.542
where: short stacking energy: -70.028
Base-Backbone interact. energy: -0.357
local terms energy: -106.845152
where:
bonds (distance) C4'-P energy: -27.865
bonds (distance) P-C4' energy: -25.871
flat angles C4'-P-C4' energy: -16.315
flat angles P-C4'-P energy: -13.665
tors. eta vs tors. theta energy: -23.130
Dist. restrs. and SS energy: 6.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 3
Temperature: 1.000000
Total energy: -341.053240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.053240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.444623 (E_RNA)
where:
Base-Base interactions energy: -243.037
where: short stacking energy: -75.974
Base-Backbone interact. energy: -0.049
local terms energy: -104.906646
where:
bonds (distance) C4'-P energy: -18.977
bonds (distance) P-C4' energy: -31.233
flat angles C4'-P-C4' energy: -15.307
flat angles P-C4'-P energy: -17.598
tors. eta vs tors. theta energy: -21.792
Dist. restrs. and SS energy: 6.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 3
Temperature: 1.050000
Total energy: -348.776828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.776828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.932610 (E_RNA)
where:
Base-Base interactions energy: -261.602
where: short stacking energy: -74.676
Base-Backbone interact. energy: -0.248
local terms energy: -93.583109
where:
bonds (distance) C4'-P energy: -22.131
bonds (distance) P-C4' energy: -27.233
flat angles C4'-P-C4' energy: -23.152
flat angles P-C4'-P energy: -2.003
tors. eta vs tors. theta energy: -19.065
Dist. restrs. and SS energy: 5.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.500 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 3
Temperature: 1.100000
Total energy: -331.007668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.007668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.120452 (E_RNA)
where:
Base-Base interactions energy: -236.109
where: short stacking energy: -74.182
Base-Backbone interact. energy: 0.025
local terms energy: -102.037066
where:
bonds (distance) C4'-P energy: -23.006
bonds (distance) P-C4' energy: -28.341
flat angles C4'-P-C4' energy: -23.156
flat angles P-C4'-P energy: -12.130
tors. eta vs tors. theta energy: -15.405
Dist. restrs. and SS energy: 7.113 (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: 7
=====================================
Write number: 3
Temperature: 1.150000
Total energy: -327.768036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.768036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.024293 (E_RNA)
where:
Base-Base interactions energy: -230.834
where: short stacking energy: -78.954
Base-Backbone interact. energy: -1.084
local terms energy: -105.105693
where:
bonds (distance) C4'-P energy: -25.101
bonds (distance) P-C4' energy: -21.691
flat angles C4'-P-C4' energy: -15.562
flat angles P-C4'-P energy: -22.983
tors. eta vs tors. theta energy: -19.768
Dist. restrs. and SS energy: 9.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 3
Temperature: 1.200000
Total energy: -304.001594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.001594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.062003 (E_RNA)
where:
Base-Base interactions energy: -215.261
where: short stacking energy: -74.015
Base-Backbone interact. energy: -0.347
local terms energy: -98.453885
where:
bonds (distance) C4'-P energy: -29.317
bonds (distance) P-C4' energy: -28.060
flat angles C4'-P-C4' energy: -10.278
flat angles P-C4'-P energy: -9.360
tors. eta vs tors. theta energy: -21.438
Dist. restrs. and SS energy: 10.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 3
Temperature: 1.250000
Total energy: -264.127421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.127421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.984139 (E_RNA)
where:
Base-Base interactions energy: -192.812
where: short stacking energy: -68.104
Base-Backbone interact. energy: 0.058
local terms energy: -84.229924
where:
bonds (distance) C4'-P energy: -21.978
bonds (distance) P-C4' energy: -25.493
flat angles C4'-P-C4' energy: -14.813
flat angles P-C4'-P energy: -7.190
tors. eta vs tors. theta energy: -14.756
Dist. restrs. and SS energy: 12.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 3
Temperature: 1.300000
Total energy: -325.101761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.101761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.971796 (E_RNA)
where:
Base-Base interactions energy: -232.246
where: short stacking energy: -85.445
Base-Backbone interact. energy: -0.258
local terms energy: -100.730369
where:
bonds (distance) C4'-P energy: -17.859
bonds (distance) P-C4' energy: -15.570
flat angles C4'-P-C4' energy: -25.316
flat angles P-C4'-P energy: -19.169
tors. eta vs tors. theta energy: -22.816
Dist. restrs. and SS energy: 7.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 3
Temperature: 1.350000
Total energy: -260.176654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.176654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.721090 (E_RNA)
where:
Base-Base interactions energy: -181.543
where: short stacking energy: -57.711
Base-Backbone interact. energy: -0.542
local terms energy: -94.636221
where:
bonds (distance) C4'-P energy: -21.721
bonds (distance) P-C4' energy: -26.947
flat angles C4'-P-C4' energy: -19.090
flat angles P-C4'-P energy: -8.969
tors. eta vs tors. theta energy: -17.909
Dist. restrs. and SS energy: 16.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 4
Temperature: 0.900000
Total energy: -366.189744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.189744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.816019 (E_RNA)
where:
Base-Base interactions energy: -266.099
where: short stacking energy: -67.053
Base-Backbone interact. energy: -0.104
local terms energy: -104.612815
where:
bonds (distance) C4'-P energy: -23.988
bonds (distance) P-C4' energy: -28.571
flat angles C4'-P-C4' energy: -24.827
flat angles P-C4'-P energy: -4.178
tors. eta vs tors. theta energy: -23.048
Dist. restrs. and SS energy: 4.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 4
Temperature: 0.950000
Total energy: -362.749441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.749441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.462608 (E_RNA)
where:
Base-Base interactions energy: -264.447
where: short stacking energy: -82.372
Base-Backbone interact. energy: -0.215
local terms energy: -104.801374
where:
bonds (distance) C4'-P energy: -25.465
bonds (distance) P-C4' energy: -21.841
flat angles C4'-P-C4' energy: -19.886
flat angles P-C4'-P energy: -13.818
tors. eta vs tors. theta energy: -23.790
Dist. restrs. and SS energy: 6.713 (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: 4
=====================================
Write number: 4
Temperature: 1.000000
Total energy: -383.851174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.851174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.050216 (E_RNA)
where:
Base-Base interactions energy: -284.795
where: short stacking energy: -86.466
Base-Backbone interact. energy: -0.547
local terms energy: -101.707585
where:
bonds (distance) C4'-P energy: -31.878
bonds (distance) P-C4' energy: -21.314
flat angles C4'-P-C4' energy: -14.452
flat angles P-C4'-P energy: -8.583
tors. eta vs tors. theta energy: -25.479
Dist. restrs. and SS energy: 3.199 (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: 4
Temperature: 1.050000
Total energy: -348.469111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.469111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.075111 (E_RNA)
where:
Base-Base interactions energy: -244.271
where: short stacking energy: -77.136
Base-Backbone interact. energy: -0.243
local terms energy: -108.673767
where:
bonds (distance) C4'-P energy: -28.598
bonds (distance) P-C4' energy: -26.845
flat angles C4'-P-C4' energy: -20.135
flat angles P-C4'-P energy: -12.541
tors. eta vs tors. theta energy: -20.555
Dist. restrs. and SS energy: 4.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 4
Temperature: 1.100000
Total energy: -340.128523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.128523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.531190 (E_RNA)
where:
Base-Base interactions energy: -260.397
where: short stacking energy: -85.145
Base-Backbone interact. energy: -0.676
local terms energy: -89.580046
where:
bonds (distance) C4'-P energy: -19.821
bonds (distance) P-C4' energy: -30.736
flat angles C4'-P-C4' energy: -11.063
flat angles P-C4'-P energy: -5.646
tors. eta vs tors. theta energy: -22.314
Dist. restrs. and SS energy: 10.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 4
Temperature: 1.150000
Total energy: -322.683316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.683316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.521965 (E_RNA)
where:
Base-Base interactions energy: -236.125
where: short stacking energy: -66.079
Base-Backbone interact. energy: 1.751
local terms energy: -94.243405
where:
bonds (distance) C4'-P energy: -20.671
bonds (distance) P-C4' energy: -23.502
flat angles C4'-P-C4' energy: -21.579
flat angles P-C4'-P energy: -12.869
tors. eta vs tors. theta energy: -15.622
Dist. restrs. and SS energy: 4.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.096 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 4
Temperature: 1.200000
Total energy: -309.485211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.485211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.478392 (E_RNA)
where:
Base-Base interactions energy: -217.170
where: short stacking energy: -72.827
Base-Backbone interact. energy: -0.364
local terms energy: -98.944077
where:
bonds (distance) C4'-P energy: -22.227
bonds (distance) P-C4' energy: -27.371
flat angles C4'-P-C4' energy: -19.145
flat angles P-C4'-P energy: -14.382
tors. eta vs tors. theta energy: -15.819
Dist. restrs. and SS energy: 6.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 4
Temperature: 1.250000
Total energy: -283.489043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.489043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.950349 (E_RNA)
where:
Base-Base interactions energy: -193.978
where: short stacking energy: -67.322
Base-Backbone interact. energy: -0.896
local terms energy: -97.075892
where:
bonds (distance) C4'-P energy: -25.849
bonds (distance) P-C4' energy: -24.092
flat angles C4'-P-C4' energy: -22.394
flat angles P-C4'-P energy: -10.060
tors. eta vs tors. theta energy: -14.681
Dist. restrs. and SS energy: 8.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 4
Temperature: 1.300000
Total energy: -346.987554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.987554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.165166 (E_RNA)
where:
Base-Base interactions energy: -247.646
where: short stacking energy: -92.889
Base-Backbone interact. energy: -0.670
local terms energy: -109.849212
where:
bonds (distance) C4'-P energy: -23.920
bonds (distance) P-C4' energy: -26.937
flat angles C4'-P-C4' energy: -21.708
flat angles P-C4'-P energy: -11.176
tors. eta vs tors. theta energy: -26.107
Dist. restrs. and SS energy: 11.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 4
Temperature: 1.350000
Total energy: -270.335561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.335561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.221783 (E_RNA)
where:
Base-Base interactions energy: -180.985
where: short stacking energy: -56.835
Base-Backbone interact. energy: -0.074
local terms energy: -97.162745
where:
bonds (distance) C4'-P energy: -22.520
bonds (distance) P-C4' energy: -21.752
flat angles C4'-P-C4' energy: -17.313
flat angles P-C4'-P energy: -15.491
tors. eta vs tors. theta energy: -20.087
Dist. restrs. and SS energy: 7.886 (S_DIST_RNA)
chem. 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: -381.068068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.068068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.685954 (E_RNA)
where:
Base-Base interactions energy: -269.096
where: short stacking energy: -86.165
Base-Backbone interact. energy: -0.171
local terms energy: -117.472675
where:
bonds (distance) C4'-P energy: -27.818
bonds (distance) P-C4' energy: -32.320
flat angles C4'-P-C4' energy: -21.953
flat angles P-C4'-P energy: -12.695
tors. eta vs tors. theta energy: -22.688
Dist. restrs. and SS energy: 5.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 5
Temperature: 0.950000
Total energy: -373.926544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.926544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.361561 (E_RNA)
where:
Base-Base interactions energy: -265.062
where: short stacking energy: -87.110
Base-Backbone interact. energy: -0.205
local terms energy: -118.094928
where:
bonds (distance) C4'-P energy: -28.830
bonds (distance) P-C4' energy: -30.568
flat angles C4'-P-C4' energy: -28.868
flat angles P-C4'-P energy: -9.720
tors. eta vs tors. theta energy: -20.110
Dist. restrs. and SS energy: 9.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 5
Temperature: 1.000000
Total energy: -355.000507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.000507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.214619 (E_RNA)
where:
Base-Base interactions energy: -269.327
where: short stacking energy: -73.536
Base-Backbone interact. energy: -0.265
local terms energy: -92.414611
where:
bonds (distance) C4'-P energy: -24.645
bonds (distance) P-C4' energy: -25.147
flat angles C4'-P-C4' energy: -19.372
flat angles P-C4'-P energy: -6.880
tors. eta vs tors. theta energy: -16.370
Dist. restrs. and SS energy: 6.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 5
Temperature: 1.050000
Total energy: -388.881782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.881782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.508847 (E_RNA)
where:
Base-Base interactions energy: -286.016
where: short stacking energy: -93.032
Base-Backbone interact. energy: -0.194
local terms energy: -104.299125
where:
bonds (distance) C4'-P energy: -23.339
bonds (distance) P-C4' energy: -25.029
flat angles C4'-P-C4' energy: -22.207
flat angles P-C4'-P energy: -10.004
tors. eta vs tors. theta energy: -23.720
Dist. restrs. and SS energy: 1.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 5
Temperature: 1.100000
Total energy: -377.252831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.252831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.805082 (E_RNA)
where:
Base-Base interactions energy: -284.652
where: short stacking energy: -95.483
Base-Backbone interact. energy: -0.879
local terms energy: -97.801367
where:
bonds (distance) C4'-P energy: -25.925
bonds (distance) P-C4' energy: -14.579
flat angles C4'-P-C4' energy: -19.089
flat angles P-C4'-P energy: -10.384
tors. eta vs tors. theta energy: -27.825
Dist. restrs. and SS energy: 3.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.527 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 5
Temperature: 1.150000
Total energy: -329.403066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.403066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.678199 (E_RNA)
where:
Base-Base interactions energy: -236.330
where: short stacking energy: -92.708
Base-Backbone interact. energy: -0.507
local terms energy: -105.185843
where:
bonds (distance) C4'-P energy: -26.343
bonds (distance) P-C4' energy: -20.413
flat angles C4'-P-C4' energy: -21.915
flat angles P-C4'-P energy: -15.622
tors. eta vs tors. theta energy: -20.893
Dist. restrs. and SS energy: 12.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 5
Temperature: 1.200000
Total energy: -310.855025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.855025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.366094 (E_RNA)
where:
Base-Base interactions energy: -221.226
where: short stacking energy: -70.009
Base-Backbone interact. energy: -0.856
local terms energy: -98.581429
where:
bonds (distance) C4'-P energy: -23.875
bonds (distance) P-C4' energy: -14.662
flat angles C4'-P-C4' energy: -18.633
flat angles P-C4'-P energy: -16.579
tors. eta vs tors. theta energy: -24.832
Dist. restrs. and SS energy: 9.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 5
Temperature: 1.250000
Total energy: -379.054493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.054493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.180771 (E_RNA)
where:
Base-Base interactions energy: -279.562
where: short stacking energy: -101.734
Base-Backbone interact. energy: 2.099
local terms energy: -112.717905
where:
bonds (distance) C4'-P energy: -11.584
bonds (distance) P-C4' energy: -28.937
flat angles C4'-P-C4' energy: -24.474
flat angles P-C4'-P energy: -16.832
tors. eta vs tors. theta energy: -30.891
Dist. restrs. and SS energy: 11.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 5
Temperature: 1.300000
Total energy: -285.677120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.677120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.091500 (E_RNA)
where:
Base-Base interactions energy: -199.270
where: short stacking energy: -66.893
Base-Backbone interact. energy: -0.561
local terms energy: -97.260399
where:
bonds (distance) C4'-P energy: -24.340
bonds (distance) P-C4' energy: -24.961
flat angles C4'-P-C4' energy: -17.622
flat angles P-C4'-P energy: -11.920
tors. eta vs tors. theta energy: -18.418
Dist. restrs. and SS energy: 11.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 5
Temperature: 1.350000
Total energy: -279.584627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.584627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.879862 (E_RNA)
where:
Base-Base interactions energy: -203.890
where: short stacking energy: -77.030
Base-Backbone interact. energy: 2.113
local terms energy: -94.103081
where:
bonds (distance) C4'-P energy: -20.062
bonds (distance) P-C4' energy: -27.022
flat angles C4'-P-C4' energy: -19.402
flat angles P-C4'-P energy: -12.487
tors. eta vs tors. theta energy: -15.129
Dist. restrs. and SS energy: 16.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 6
Temperature: 0.900000
Total energy: -394.873924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.873924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.479517 (E_RNA)
where:
Base-Base interactions energy: -297.906
where: short stacking energy: -86.351
Base-Backbone interact. energy: -0.098
local terms energy: -102.738286
where:
bonds (distance) C4'-P energy: -24.932
bonds (distance) P-C4' energy: -28.422
flat angles C4'-P-C4' energy: -11.672
flat angles P-C4'-P energy: -16.400
tors. eta vs tors. theta energy: -21.312
Dist. restrs. and SS energy: 5.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 6
Temperature: 0.950000
Total energy: -388.037573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.037573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.912224 (E_RNA)
where:
Base-Base interactions energy: -284.484
where: short stacking energy: -84.135
Base-Backbone interact. energy: 0.117
local terms energy: -108.545673
where:
bonds (distance) C4'-P energy: -25.989
bonds (distance) P-C4' energy: -26.216
flat angles C4'-P-C4' energy: -20.641
flat angles P-C4'-P energy: -14.731
tors. eta vs tors. theta energy: -20.969
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: 3, replica: 7
=====================================
Write number: 6
Temperature: 1.000000
Total energy: -406.045633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.045633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.962132 (E_RNA)
where:
Base-Base interactions energy: -299.954
where: short stacking energy: -100.251
Base-Backbone interact. energy: -0.409
local terms energy: -107.598583
where:
bonds (distance) C4'-P energy: -25.515
bonds (distance) P-C4' energy: -19.249
flat angles C4'-P-C4' energy: -20.907
flat angles P-C4'-P energy: -16.812
tors. eta vs tors. theta energy: -25.116
Dist. restrs. and SS energy: 1.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 6
Temperature: 1.050000
Total energy: -326.393827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.393827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.987461 (E_RNA)
where:
Base-Base interactions energy: -225.236
where: short stacking energy: -67.962
Base-Backbone interact. energy: -0.182
local terms energy: -112.612857
where:
bonds (distance) C4'-P energy: -24.605
bonds (distance) P-C4' energy: -28.263
flat angles C4'-P-C4' energy: -28.077
flat angles P-C4'-P energy: -11.899
tors. eta vs tors. theta energy: -19.769
Dist. restrs. and SS energy: 11.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 6
Temperature: 1.100000
Total energy: -388.323628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.323628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.105438 (E_RNA)
where:
Base-Base interactions energy: -281.262
where: short stacking energy: -103.057
Base-Backbone interact. energy: -0.500
local terms energy: -117.818803
where:
bonds (distance) C4'-P energy: -24.012
bonds (distance) P-C4' energy: -28.323
flat angles C4'-P-C4' energy: -24.545
flat angles P-C4'-P energy: -15.678
tors. eta vs tors. theta energy: -25.262
Dist. restrs. and SS energy: 10.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 6
Temperature: 1.150000
Total energy: -335.620751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.620751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.169387 (E_RNA)
where:
Base-Base interactions energy: -239.744
where: short stacking energy: -77.608
Base-Backbone interact. energy: 0.241
local terms energy: -103.665930
where:
bonds (distance) C4'-P energy: -24.505
bonds (distance) P-C4' energy: -24.535
flat angles C4'-P-C4' energy: -16.734
flat angles P-C4'-P energy: -18.927
tors. eta vs tors. theta energy: -18.965
Dist. restrs. and SS energy: 7.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 6
Temperature: 1.200000
Total energy: -418.361333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.361333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.122242 (E_RNA)
where:
Base-Base interactions energy: -308.223
where: short stacking energy: -105.835
Base-Backbone interact. energy: -0.990
local terms energy: -111.909548
where:
bonds (distance) C4'-P energy: -16.303
bonds (distance) P-C4' energy: -20.747
flat angles C4'-P-C4' energy: -23.782
flat angles P-C4'-P energy: -16.993
tors. eta vs tors. theta energy: -34.085
Dist. restrs. and SS energy: 2.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 6
Temperature: 1.250000
Total energy: -365.955474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.955474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.034904 (E_RNA)
where:
Base-Base interactions energy: -254.760
where: short stacking energy: -89.242
Base-Backbone interact. energy: -1.099
local terms energy: -117.176260
where:
bonds (distance) C4'-P energy: -19.689
bonds (distance) P-C4' energy: -29.230
flat angles C4'-P-C4' energy: -28.306
flat angles P-C4'-P energy: -11.612
tors. eta vs tors. theta energy: -28.340
Dist. restrs. and SS energy: 7.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 6
Temperature: 1.300000
Total energy: -309.562222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.562222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.385031 (E_RNA)
where:
Base-Base interactions energy: -230.062
where: short stacking energy: -82.034
Base-Backbone interact. energy: 3.563
local terms energy: -92.885625
where:
bonds (distance) C4'-P energy: -21.607
bonds (distance) P-C4' energy: -25.421
flat angles C4'-P-C4' energy: -15.161
flat angles P-C4'-P energy: -7.925
tors. eta vs tors. theta energy: -22.772
Dist. restrs. and SS energy: 9.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 6
Temperature: 1.350000
Total energy: -260.395823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.395823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.442836 (E_RNA)
where:
Base-Base interactions energy: -177.742
where: short stacking energy: -60.307
Base-Backbone interact. energy: -0.765
local terms energy: -99.590222
where:
bonds (distance) C4'-P energy: -27.551
bonds (distance) P-C4' energy: -21.791
flat angles C4'-P-C4' energy: -25.371
flat angles P-C4'-P energy: -16.827
tors. eta vs tors. theta energy: -8.050
Dist. restrs. and SS energy: 16.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.655 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 7
Temperature: 0.900000
Total energy: -396.230077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.230077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.083680 (E_RNA)
where:
Base-Base interactions energy: -288.352
where: short stacking energy: -87.122
Base-Backbone interact. energy: -0.124
local terms energy: -115.607219
where:
bonds (distance) C4'-P energy: -26.855
bonds (distance) P-C4' energy: -27.110
flat angles C4'-P-C4' energy: -20.854
flat angles P-C4'-P energy: -14.347
tors. eta vs tors. theta energy: -26.441
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: 2, replica: 7
=====================================
Write number: 7
Temperature: 0.950000
Total energy: -447.136540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.136540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.953017 (E_RNA)
where:
Base-Base interactions energy: -323.266
where: short stacking energy: -114.100
Base-Backbone interact. energy: -0.162
local terms energy: -126.524550
where:
bonds (distance) C4'-P energy: -27.920
bonds (distance) P-C4' energy: -24.340
flat angles C4'-P-C4' energy: -30.032
flat angles P-C4'-P energy: -12.242
tors. eta vs tors. theta energy: -31.990
Dist. restrs. and SS energy: 2.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 7
Temperature: 1.000000
Total energy: -362.647021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.647021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.413951 (E_RNA)
where:
Base-Base interactions energy: -249.063
where: short stacking energy: -83.345
Base-Backbone interact. energy: -0.342
local terms energy: -122.123335
where:
bonds (distance) C4'-P energy: -26.576
bonds (distance) P-C4' energy: -30.132
flat angles C4'-P-C4' energy: -23.110
flat angles P-C4'-P energy: -17.789
tors. eta vs tors. theta energy: -24.516
Dist. restrs. and SS energy: 8.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 7
Temperature: 1.050000
Total energy: -365.746677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.746677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.564692 (E_RNA)
where:
Base-Base interactions energy: -280.438
where: short stacking energy: -98.900
Base-Backbone interact. energy: -1.650
local terms energy: -97.476381
where:
bonds (distance) C4'-P energy: -25.996
bonds (distance) P-C4' energy: -26.094
flat angles C4'-P-C4' energy: -13.832
flat angles P-C4'-P energy: -9.615
tors. eta vs tors. theta energy: -21.940
Dist. restrs. and SS energy: 13.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 7
Temperature: 1.100000
Total energy: -324.955995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.955995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.230489 (E_RNA)
where:
Base-Base interactions energy: -239.612
where: short stacking energy: -83.881
Base-Backbone interact. energy: 0.142
local terms energy: -91.760554
where:
bonds (distance) C4'-P energy: -20.591
bonds (distance) P-C4' energy: -28.078
flat angles C4'-P-C4' energy: -19.065
flat angles P-C4'-P energy: -6.219
tors. eta vs tors. theta energy: -17.806
Dist. restrs. and SS energy: 6.274 (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: 8
=====================================
Write number: 7
Temperature: 1.150000
Total energy: -421.847872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.847872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.863219 (E_RNA)
where:
Base-Base interactions energy: -297.725
where: short stacking energy: -109.604
Base-Backbone interact. energy: -0.260
local terms energy: -126.878892
where:
bonds (distance) C4'-P energy: -25.456
bonds (distance) P-C4' energy: -27.747
flat angles C4'-P-C4' energy: -22.961
flat angles P-C4'-P energy: -20.586
tors. eta vs tors. theta energy: -30.130
Dist. restrs. and SS energy: 3.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 7
Temperature: 1.200000
Total energy: -350.447711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.447711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.536797 (E_RNA)
where:
Base-Base interactions energy: -254.916
where: short stacking energy: -92.702
Base-Backbone interact. energy: 1.570
local terms energy: -106.190794
where:
bonds (distance) C4'-P energy: -24.129
bonds (distance) P-C4' energy: -31.197
flat angles C4'-P-C4' energy: -17.034
flat angles P-C4'-P energy: -13.447
tors. eta vs tors. theta energy: -20.385
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: 8, replica: 6
=====================================
Write number: 7
Temperature: 1.250000
Total energy: -388.558427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.558427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.408285 (E_RNA)
where:
Base-Base interactions energy: -272.617
where: short stacking energy: -108.620
Base-Backbone interact. energy: -0.217
local terms energy: -128.701718
where:
bonds (distance) C4'-P energy: -25.964
bonds (distance) P-C4' energy: -26.816
flat angles C4'-P-C4' energy: -25.761
flat angles P-C4'-P energy: -16.611
tors. eta vs tors. theta energy: -33.550
Dist. restrs. and SS energy: 11.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.127 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 7
Temperature: 1.300000
Total energy: -295.553821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.553821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.113226 (E_RNA)
where:
Base-Base interactions energy: -215.406
where: short stacking energy: -70.574
Base-Backbone interact. energy: -1.295
local terms energy: -93.413073
where:
bonds (distance) C4'-P energy: -22.359
bonds (distance) P-C4' energy: -19.098
flat angles C4'-P-C4' energy: -17.442
flat angles P-C4'-P energy: -13.611
tors. eta vs tors. theta energy: -20.902
Dist. restrs. and SS energy: 14.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 7
Temperature: 1.350000
Total energy: -271.168314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.168314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.183185 (E_RNA)
where:
Base-Base interactions energy: -178.565
where: short stacking energy: -59.322
Base-Backbone interact. energy: -0.205
local terms energy: -102.807396
where:
bonds (distance) C4'-P energy: -25.794
bonds (distance) P-C4' energy: -22.553
flat angles C4'-P-C4' energy: -18.412
flat angles P-C4'-P energy: -15.520
tors. eta vs tors. theta energy: -20.528
Dist. restrs. and SS energy: 10.015 (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: 7
=====================================
Write number: 8
Temperature: 0.900000
Total energy: -442.037347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.037347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.081448 (E_RNA)
where:
Base-Base interactions energy: -314.811
where: short stacking energy: -107.662
Base-Backbone interact. energy: -0.290
local terms energy: -128.979852
where:
bonds (distance) C4'-P energy: -32.512
bonds (distance) P-C4' energy: -29.795
flat angles C4'-P-C4' energy: -22.761
flat angles P-C4'-P energy: -16.371
tors. eta vs tors. theta energy: -27.541
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: 2, replica: 3
=====================================
Write number: 8
Temperature: 0.950000
Total energy: -392.622953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.622953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.807445 (E_RNA)
where:
Base-Base interactions energy: -283.117
where: short stacking energy: -84.371
Base-Backbone interact. energy: 2.400
local terms energy: -117.089565
where:
bonds (distance) C4'-P energy: -29.165
bonds (distance) P-C4' energy: -31.906
flat angles C4'-P-C4' energy: -20.376
flat angles P-C4'-P energy: -11.880
tors. eta vs tors. theta energy: -23.762
Dist. restrs. and SS energy: 5.184 (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: 2
=====================================
Write number: 8
Temperature: 1.000000
Total energy: -377.589897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.589897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.664346 (E_RNA)
where:
Base-Base interactions energy: -270.844
where: short stacking energy: -110.337
Base-Backbone interact. energy: -0.890
local terms energy: -122.930114
where:
bonds (distance) C4'-P energy: -23.701
bonds (distance) P-C4' energy: -28.786
flat angles C4'-P-C4' energy: -27.239
flat angles P-C4'-P energy: -14.419
tors. eta vs tors. theta energy: -28.785
Dist. restrs. and SS energy: 17.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 8
Temperature: 1.050000
Total energy: -360.096094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.096094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.904159 (E_RNA)
where:
Base-Base interactions energy: -259.296
where: short stacking energy: -90.537
Base-Backbone interact. energy: -0.114
local terms energy: -107.494021
where:
bonds (distance) C4'-P energy: -27.249
bonds (distance) P-C4' energy: -29.290
flat angles C4'-P-C4' energy: -19.099
flat angles P-C4'-P energy: -11.098
tors. eta vs tors. theta energy: -20.758
Dist. restrs. and SS energy: 6.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 8
Temperature: 1.100000
Total energy: -444.457717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.457717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.009924 (E_RNA)
where:
Base-Base interactions energy: -321.168
where: short stacking energy: -117.288
Base-Backbone interact. energy: -1.089
local terms energy: -126.753320
where:
bonds (distance) C4'-P energy: -32.168
bonds (distance) P-C4' energy: -25.698
flat angles C4'-P-C4' energy: -22.797
flat angles P-C4'-P energy: -12.871
tors. eta vs tors. theta energy: -33.219
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: 6, replica: 1
=====================================
Write number: 8
Temperature: 1.150000
Total energy: -307.527596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.527596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.982477 (E_RNA)
where:
Base-Base interactions energy: -224.278
where: short stacking energy: -64.880
Base-Backbone interact. energy: 0.967
local terms energy: -93.672048
where:
bonds (distance) C4'-P energy: -16.639
bonds (distance) P-C4' energy: -21.830
flat angles C4'-P-C4' energy: -22.242
flat angles P-C4'-P energy: -12.484
tors. eta vs tors. theta energy: -20.477
Dist. restrs. and SS energy: 9.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 8
Temperature: 1.200000
Total energy: -422.235779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.235779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.505044 (E_RNA)
where:
Base-Base interactions energy: -305.206
where: short stacking energy: -120.852
Base-Backbone interact. energy: -0.321
local terms energy: -121.977808
where:
bonds (distance) C4'-P energy: -26.893
bonds (distance) P-C4' energy: -21.768
flat angles C4'-P-C4' energy: -19.296
flat angles P-C4'-P energy: -18.089
tors. eta vs tors. theta energy: -35.931
Dist. restrs. and SS energy: 5.269 (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: 8
Temperature: 1.250000
Total energy: -324.901979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.901979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.139378 (E_RNA)
where:
Base-Base interactions energy: -231.379
where: short stacking energy: -81.279
Base-Backbone interact. energy: -1.356
local terms energy: -99.404342
where:
bonds (distance) C4'-P energy: -19.130
bonds (distance) P-C4' energy: -20.309
flat angles C4'-P-C4' energy: -23.995
flat angles P-C4'-P energy: -12.015
tors. eta vs tors. theta energy: -23.956
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: 9, replica: 9
=====================================
Write number: 8
Temperature: 1.300000
Total energy: -288.275952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.275952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.864681 (E_RNA)
where:
Base-Base interactions energy: -212.625
where: short stacking energy: -83.607
Base-Backbone interact. energy: -0.725
local terms energy: -88.565546
where:
bonds (distance) C4'-P energy: -19.034
bonds (distance) P-C4' energy: -12.108
flat angles C4'-P-C4' energy: -22.099
flat angles P-C4'-P energy: -14.215
tors. eta vs tors. theta energy: -21.109
Dist. restrs. and SS energy: 12.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.051 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 8
Temperature: 1.350000
Total energy: -269.719072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.719072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.738165 (E_RNA)
where:
Base-Base interactions energy: -195.495
where: short stacking energy: -59.234
Base-Backbone interact. energy: 0.808
local terms energy: -98.051903
where:
bonds (distance) C4'-P energy: -19.503
bonds (distance) P-C4' energy: -19.325
flat angles C4'-P-C4' energy: -18.843
flat angles P-C4'-P energy: -14.067
tors. eta vs tors. theta energy: -26.313
Dist. restrs. and SS energy: 23.019 (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: 7
=====================================
Write number: 9
Temperature: 0.900000
Total energy: -444.274854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.274854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.960360 (E_RNA)
where:
Base-Base interactions energy: -331.416
where: short stacking energy: -115.483
Base-Backbone interact. energy: -0.109
local terms energy: -115.339815
where:
bonds (distance) C4'-P energy: -21.269
bonds (distance) P-C4' energy: -27.070
flat angles C4'-P-C4' energy: -20.953
flat angles P-C4'-P energy: -16.866
tors. eta vs tors. theta energy: -29.182
Dist. restrs. and SS energy: 1.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 9
Temperature: 0.950000
Total energy: -399.384276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.384276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.484790 (E_RNA)
where:
Base-Base interactions energy: -298.442
where: short stacking energy: -105.511
Base-Backbone interact. energy: 0.164
local terms energy: -113.206896
where:
bonds (distance) C4'-P energy: -25.178
bonds (distance) P-C4' energy: -27.569
flat angles C4'-P-C4' energy: -20.103
flat angles P-C4'-P energy: -14.516
tors. eta vs tors. theta energy: -25.841
Dist. restrs. and SS energy: 12.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 9
Temperature: 1.000000
Total energy: -387.277710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.277710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.740131 (E_RNA)
where:
Base-Base interactions energy: -283.180
where: short stacking energy: -86.115
Base-Backbone interact. energy: -1.149
local terms energy: -106.827971
where:
bonds (distance) C4'-P energy: -30.820
bonds (distance) P-C4' energy: -24.481
flat angles C4'-P-C4' energy: -18.110
flat angles P-C4'-P energy: -10.330
tors. eta vs tors. theta energy: -23.088
Dist. restrs. and SS energy: 3.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 9
Temperature: 1.050000
Total energy: -447.648275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.648275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.497577 (E_RNA)
where:
Base-Base interactions energy: -311.369
where: short stacking energy: -116.295
Base-Backbone interact. energy: -0.540
local terms energy: -137.588728
where:
bonds (distance) C4'-P energy: -26.707
bonds (distance) P-C4' energy: -23.060
flat angles C4'-P-C4' energy: -28.633
flat angles P-C4'-P energy: -27.426
tors. eta vs tors. theta energy: -31.763
Dist. restrs. and SS energy: 1.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 9
Temperature: 1.100000
Total energy: -376.581702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.581702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.925971 (E_RNA)
where:
Base-Base interactions energy: -269.914
where: short stacking energy: -83.252
Base-Backbone interact. energy: 2.354
local terms energy: -114.365754
where:
bonds (distance) C4'-P energy: -28.338
bonds (distance) P-C4' energy: -30.953
flat angles C4'-P-C4' energy: -13.956
flat angles P-C4'-P energy: -17.101
tors. eta vs tors. theta energy: -24.017
Dist. restrs. and SS energy: 5.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 9
Temperature: 1.150000
Total energy: -467.135379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.135379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.689758 (E_RNA)
where:
Base-Base interactions energy: -331.524
where: short stacking energy: -119.465
Base-Backbone interact. energy: -0.272
local terms energy: -138.359175
where:
bonds (distance) C4'-P energy: -26.664
bonds (distance) P-C4' energy: -29.909
flat angles C4'-P-C4' energy: -29.963
flat angles P-C4'-P energy: -16.051
tors. eta vs tors. theta energy: -35.772
Dist. restrs. and SS energy: 1.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.465 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 9
Temperature: 1.200000
Total energy: -313.077634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.077634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.953704 (E_RNA)
where:
Base-Base interactions energy: -226.860
where: short stacking energy: -72.804
Base-Backbone interact. energy: -0.483
local terms energy: -94.838152
where:
bonds (distance) C4'-P energy: -24.314
bonds (distance) P-C4' energy: -22.299
flat angles C4'-P-C4' energy: -16.318
flat angles P-C4'-P energy: -16.232
tors. eta vs tors. theta energy: -15.677
Dist. restrs. and SS energy: 8.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 9
Temperature: 1.250000
Total energy: -363.619796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.619796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.010898 (E_RNA)
where:
Base-Base interactions energy: -266.529
where: short stacking energy: -85.548
Base-Backbone interact. energy: 2.553
local terms energy: -107.034274
where:
bonds (distance) C4'-P energy: -21.932
bonds (distance) P-C4' energy: -23.126
flat angles C4'-P-C4' energy: -24.116
flat angles P-C4'-P energy: -16.073
tors. eta vs tors. theta energy: -21.787
Dist. restrs. and SS energy: 7.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 9
Temperature: 1.300000
Total energy: -331.750882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.750882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.901819 (E_RNA)
where:
Base-Base interactions energy: -232.790
where: short stacking energy: -95.294
Base-Backbone interact. energy: 2.281
local terms energy: -111.392766
where:
bonds (distance) C4'-P energy: -20.182
bonds (distance) P-C4' energy: -29.413
flat angles C4'-P-C4' energy: -26.273
flat angles P-C4'-P energy: -12.611
tors. eta vs tors. theta energy: -22.913
Dist. restrs. and SS energy: 10.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 9
Temperature: 1.350000
Total energy: -338.021277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.021277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.638192 (E_RNA)
where:
Base-Base interactions energy: -240.393
where: short stacking energy: -89.277
Base-Backbone interact. energy: -0.021
local terms energy: -112.223695
where:
bonds (distance) C4'-P energy: -17.369
bonds (distance) P-C4' energy: -25.291
flat angles C4'-P-C4' energy: -30.356
flat angles P-C4'-P energy: -16.831
tors. eta vs tors. theta energy: -22.377
Dist. restrs. and SS energy: 14.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 10
Temperature: 0.900000
Total energy: -435.333845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.333845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.732847 (E_RNA)
where:
Base-Base interactions energy: -312.145
where: short stacking energy: -100.791
Base-Backbone interact. energy: -0.884
local terms energy: -123.852949
where:
bonds (distance) C4'-P energy: -27.730
bonds (distance) P-C4' energy: -30.030
flat angles C4'-P-C4' energy: -22.311
flat angles P-C4'-P energy: -15.209
tors. eta vs tors. theta energy: -28.574
Dist. restrs. and SS energy: 1.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 10
Temperature: 0.950000
Total energy: -386.126897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.126897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.968193 (E_RNA)
where:
Base-Base interactions energy: -274.067
where: short stacking energy: -99.820
Base-Backbone interact. energy: -0.819
local terms energy: -123.081795
where:
bonds (distance) C4'-P energy: -29.460
bonds (distance) P-C4' energy: -29.363
flat angles C4'-P-C4' energy: -26.580
flat angles P-C4'-P energy: -8.531
tors. eta vs tors. theta energy: -29.147
Dist. restrs. and SS energy: 11.841 (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: 8
=====================================
Write number: 10
Temperature: 1.000000
Total energy: -446.293364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.293364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.806087 (E_RNA)
where:
Base-Base interactions energy: -328.533
where: short stacking energy: -115.697
Base-Backbone interact. energy: -0.826
local terms energy: -118.446608
where:
bonds (distance) C4'-P energy: -19.404
bonds (distance) P-C4' energy: -25.963
flat angles C4'-P-C4' energy: -23.524
flat angles P-C4'-P energy: -19.207
tors. eta vs tors. theta energy: -30.349
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: 4, replica: 3
=====================================
Write number: 10
Temperature: 1.050000
Total energy: -354.051556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.051556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.086752 (E_RNA)
where:
Base-Base interactions energy: -263.120
where: short stacking energy: -73.161
Base-Backbone interact. energy: -0.332
local terms energy: -96.031641
where:
bonds (distance) C4'-P energy: -18.223
bonds (distance) P-C4' energy: -21.952
flat angles C4'-P-C4' energy: -20.497
flat angles P-C4'-P energy: -18.932
tors. eta vs tors. theta energy: -16.428
Dist. restrs. and SS energy: 4.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.396 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 10
Temperature: 1.100000
Total energy: -495.448640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.448640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.965869 (E_RNA)
where:
Base-Base interactions energy: -356.086
where: short stacking energy: -140.612
Base-Backbone interact. energy: 0.994
local terms energy: -140.873923
where:
bonds (distance) C4'-P energy: -23.230
bonds (distance) P-C4' energy: -23.299
flat angles C4'-P-C4' energy: -29.142
flat angles P-C4'-P energy: -23.255
tors. eta vs tors. theta energy: -41.949
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 10
Temperature: 1.150000
Total energy: -338.102194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.102194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.795084 (E_RNA)
where:
Base-Base interactions energy: -250.301
where: short stacking energy: -83.492
Base-Backbone interact. energy: -0.211
local terms energy: -95.359909
where:
bonds (distance) C4'-P energy: -23.208
bonds (distance) P-C4' energy: -19.633
flat angles C4'-P-C4' energy: -20.009
flat angles P-C4'-P energy: -12.585
tors. eta vs tors. theta energy: -19.926
Dist. restrs. and SS energy: 7.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 10
Temperature: 1.200000
Total energy: -371.183049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.183049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.342145 (E_RNA)
where:
Base-Base interactions energy: -264.038
where: short stacking energy: -86.038
Base-Backbone interact. energy: -0.245
local terms energy: -123.059830
where:
bonds (distance) C4'-P energy: -23.818
bonds (distance) P-C4' energy: -26.074
flat angles C4'-P-C4' energy: -27.568
flat angles P-C4'-P energy: -22.392
tors. eta vs tors. theta energy: -23.208
Dist. restrs. and SS energy: 16.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 10
Temperature: 1.250000
Total energy: -343.303098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.303098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.790870 (E_RNA)
where:
Base-Base interactions energy: -239.655
where: short stacking energy: -75.142
Base-Backbone interact. energy: -0.958
local terms energy: -113.177998
where:
bonds (distance) C4'-P energy: -25.766
bonds (distance) P-C4' energy: -27.036
flat angles C4'-P-C4' energy: -25.420
flat angles P-C4'-P energy: -11.998
tors. eta vs tors. theta energy: -22.957
Dist. restrs. and SS energy: 10.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 10
Temperature: 1.300000
Total energy: -372.773169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.773169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.156541 (E_RNA)
where:
Base-Base interactions energy: -272.205
where: short stacking energy: -85.680
Base-Backbone interact. energy: -0.001
local terms energy: -107.950029
where:
bonds (distance) C4'-P energy: -24.874
bonds (distance) P-C4' energy: -28.706
flat angles C4'-P-C4' energy: -17.369
flat angles P-C4'-P energy: -15.619
tors. eta vs tors. theta energy: -21.382
Dist. restrs. and SS energy: 7.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 10
Temperature: 1.350000
Total energy: -322.243067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.243067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.169892 (E_RNA)
where:
Base-Base interactions energy: -243.795
where: short stacking energy: -82.258
Base-Backbone interact. energy: -0.334
local terms energy: -89.057712
where:
bonds (distance) C4'-P energy: -19.562
bonds (distance) P-C4' energy: -18.774
flat angles C4'-P-C4' energy: -22.136
flat angles P-C4'-P energy: -6.450
tors. eta vs tors. theta energy: -22.136
Dist. restrs. and SS energy: 10.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 11
Temperature: 0.900000
Total energy: -433.875432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.875432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.924090 (E_RNA)
where:
Base-Base interactions energy: -321.888
where: short stacking energy: -105.372
Base-Backbone interact. energy: -0.252
local terms energy: -114.784557
where:
bonds (distance) C4'-P energy: -23.225
bonds (distance) P-C4' energy: -26.367
flat angles C4'-P-C4' energy: -19.927
flat angles P-C4'-P energy: -17.141
tors. eta vs tors. theta energy: -28.125
Dist. restrs. and SS energy: 3.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 11
Temperature: 0.950000
Total energy: -475.720488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.720488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.783698 (E_RNA)
where:
Base-Base interactions energy: -337.217
where: short stacking energy: -129.602
Base-Backbone interact. energy: 3.105
local terms energy: -143.672159
where:
bonds (distance) C4'-P energy: -25.883
bonds (distance) P-C4' energy: -33.103
flat angles C4'-P-C4' energy: -26.235
flat angles P-C4'-P energy: -25.446
tors. eta vs tors. theta energy: -33.005
Dist. restrs. and SS energy: 2.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 11
Temperature: 1.000000
Total energy: -369.588597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.588597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.690473 (E_RNA)
where:
Base-Base interactions energy: -269.320
where: short stacking energy: -92.369
Base-Backbone interact. energy: -1.051
local terms energy: -105.319964
where:
bonds (distance) C4'-P energy: -28.461
bonds (distance) P-C4' energy: -25.224
flat angles C4'-P-C4' energy: -15.954
flat angles P-C4'-P energy: -13.635
tors. eta vs tors. theta energy: -22.046
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: 4, replica: 6
=====================================
Write number: 11
Temperature: 1.050000
Total energy: -499.626690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.626690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.897524 (E_RNA)
where:
Base-Base interactions energy: -351.373
where: short stacking energy: -132.671
Base-Backbone interact. energy: -0.002
local terms energy: -148.522211
where:
bonds (distance) C4'-P energy: -24.765
bonds (distance) P-C4' energy: -29.953
flat angles C4'-P-C4' energy: -26.167
flat angles P-C4'-P energy: -23.235
tors. eta vs tors. theta energy: -44.402
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 11
Temperature: 1.100000
Total energy: -324.304973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.304973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.565581 (E_RNA)
where:
Base-Base interactions energy: -228.318
where: short stacking energy: -65.062
Base-Backbone interact. energy: 0.160
local terms energy: -104.497854
where:
bonds (distance) C4'-P energy: -26.901
bonds (distance) P-C4' energy: -31.021
flat angles C4'-P-C4' energy: -17.065
flat angles P-C4'-P energy: -13.945
tors. eta vs tors. theta energy: -15.566
Dist. restrs. and SS energy: 8.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 11
Temperature: 1.150000
Total energy: -381.356267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.356267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.560968 (E_RNA)
where:
Base-Base interactions energy: -271.263
where: short stacking energy: -101.978
Base-Backbone interact. energy: -2.398
local terms energy: -114.900685
where:
bonds (distance) C4'-P energy: -28.933
bonds (distance) P-C4' energy: -27.707
flat angles C4'-P-C4' energy: -22.470
flat angles P-C4'-P energy: -6.457
tors. eta vs tors. theta energy: -29.334
Dist. restrs. and SS energy: 7.205 (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: 4
=====================================
Write number: 11
Temperature: 1.200000
Total energy: -363.599680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.599680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.012613 (E_RNA)
where:
Base-Base interactions energy: -256.470
where: short stacking energy: -83.652
Base-Backbone interact. energy: -0.492
local terms energy: -111.050152
where:
bonds (distance) C4'-P energy: -20.591
bonds (distance) P-C4' energy: -28.586
flat angles C4'-P-C4' energy: -28.660
flat angles P-C4'-P energy: -13.997
tors. eta vs tors. theta energy: -19.217
Dist. restrs. and SS energy: 4.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 11
Temperature: 1.250000
Total energy: -381.549652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.549652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.642389 (E_RNA)
where:
Base-Base interactions energy: -266.171
where: short stacking energy: -90.868
Base-Backbone interact. energy: -0.662
local terms energy: -118.809651
where:
bonds (distance) C4'-P energy: -22.555
bonds (distance) P-C4' energy: -18.202
flat angles C4'-P-C4' energy: -29.408
flat angles P-C4'-P energy: -17.721
tors. eta vs tors. theta energy: -30.924
Dist. restrs. and SS energy: 4.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 11
Temperature: 1.300000
Total energy: -344.737580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.737580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.922960 (E_RNA)
where:
Base-Base interactions energy: -249.058
where: short stacking energy: -95.577
Base-Backbone interact. energy: -0.299
local terms energy: -104.582966
where:
bonds (distance) C4'-P energy: -10.672
bonds (distance) P-C4' energy: -19.709
flat angles C4'-P-C4' energy: -28.007
flat angles P-C4'-P energy: -14.928
tors. eta vs tors. theta energy: -31.268
Dist. restrs. and SS energy: 9.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 11
Temperature: 1.350000
Total energy: -364.884792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.884792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.727095 (E_RNA)
where:
Base-Base interactions energy: -264.359
where: short stacking energy: -96.558
Base-Backbone interact. energy: 0.954
local terms energy: -108.322507
where:
bonds (distance) C4'-P energy: -20.419
bonds (distance) P-C4' energy: -24.454
flat angles C4'-P-C4' energy: -21.058
flat angles P-C4'-P energy: -16.673
tors. eta vs tors. theta energy: -25.719
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: 1, replica: 8
=====================================
Write number: 12
Temperature: 0.900000
Total energy: -487.836353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.836353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.952623 (E_RNA)
where:
Base-Base interactions energy: -355.381
where: short stacking energy: -137.404
Base-Backbone interact. energy: -0.250
local terms energy: -133.321820
where:
bonds (distance) C4'-P energy: -21.713
bonds (distance) P-C4' energy: -27.792
flat angles C4'-P-C4' energy: -26.323
flat angles P-C4'-P energy: -24.226
tors. eta vs tors. theta energy: -33.268
Dist. restrs. and SS energy: 1.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 12
Temperature: 0.950000
Total energy: -420.004293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.004293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.764506 (E_RNA)
where:
Base-Base interactions energy: -301.811
where: short stacking energy: -96.640
Base-Backbone interact. energy: -0.243
local terms energy: -124.709987
where:
bonds (distance) C4'-P energy: -33.065
bonds (distance) P-C4' energy: -25.747
flat angles C4'-P-C4' energy: -23.279
flat angles P-C4'-P energy: -18.380
tors. eta vs tors. theta energy: -24.239
Dist. restrs. and SS energy: 6.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 12
Temperature: 1.000000
Total energy: -531.305128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.305128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.614117 (E_RNA)
where:
Base-Base interactions energy: -385.430
where: short stacking energy: -152.410
Base-Backbone interact. energy: -0.003
local terms energy: -146.181603
where:
bonds (distance) C4'-P energy: -22.653
bonds (distance) P-C4' energy: -24.944
flat angles C4'-P-C4' energy: -30.069
flat angles P-C4'-P energy: -19.084
tors. eta vs tors. theta energy: -49.432
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: 2
=====================================
Write number: 12
Temperature: 1.050000
Total energy: -373.971522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.971522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.919634 (E_RNA)
where:
Base-Base interactions energy: -267.229
where: short stacking energy: -89.523
Base-Backbone interact. energy: -0.809
local terms energy: -113.882263
where:
bonds (distance) C4'-P energy: -25.811
bonds (distance) P-C4' energy: -24.684
flat angles C4'-P-C4' energy: -23.660
flat angles P-C4'-P energy: -14.229
tors. eta vs tors. theta energy: -25.498
Dist. restrs. and SS energy: 7.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 12
Temperature: 1.100000
Total energy: -402.322941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.322941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.357995 (E_RNA)
where:
Base-Base interactions energy: -285.554
where: short stacking energy: -106.474
Base-Backbone interact. energy: 0.583
local terms energy: -121.386814
where:
bonds (distance) C4'-P energy: -29.918
bonds (distance) P-C4' energy: -29.615
flat angles C4'-P-C4' energy: -20.512
flat angles P-C4'-P energy: -15.829
tors. eta vs tors. theta energy: -25.512
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: 6, replica: 3
=====================================
Write number: 12
Temperature: 1.150000
Total energy: -307.888227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.888227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.902314 (E_RNA)
where:
Base-Base interactions energy: -220.173
where: short stacking energy: -66.215
Base-Backbone interact. energy: -1.792
local terms energy: -93.937435
where:
bonds (distance) C4'-P energy: -24.571
bonds (distance) P-C4' energy: -21.691
flat angles C4'-P-C4' energy: -17.958
flat angles P-C4'-P energy: -11.654
tors. eta vs tors. theta energy: -18.064
Dist. restrs. and SS energy: 8.014 (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: 10
=====================================
Write number: 12
Temperature: 1.200000
Total energy: -411.318594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.318594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.066111 (E_RNA)
where:
Base-Base interactions energy: -294.466
where: short stacking energy: -109.007
Base-Backbone interact. energy: -0.402
local terms energy: -123.198505
where:
bonds (distance) C4'-P energy: -24.968
bonds (distance) P-C4' energy: -21.033
flat angles C4'-P-C4' energy: -25.190
flat angles P-C4'-P energy: -19.166
tors. eta vs tors. theta energy: -32.841
Dist. restrs. and SS energy: 6.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 12
Temperature: 1.250000
Total energy: -345.779398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.779398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.010780 (E_RNA)
where:
Base-Base interactions energy: -245.639
where: short stacking energy: -75.398
Base-Backbone interact. energy: -0.041
local terms energy: -108.330393
where:
bonds (distance) C4'-P energy: -22.061
bonds (distance) P-C4' energy: -29.527
flat angles C4'-P-C4' energy: -23.943
flat angles P-C4'-P energy: -11.297
tors. eta vs tors. theta energy: -21.503
Dist. restrs. and SS energy: 8.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 12
Temperature: 1.300000
Total energy: -377.098345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.098345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.015517 (E_RNA)
where:
Base-Base interactions energy: -266.085
where: short stacking energy: -82.374
Base-Backbone interact. energy: -0.010
local terms energy: -115.919661
where:
bonds (distance) C4'-P energy: -20.089
bonds (distance) P-C4' energy: -25.246
flat angles C4'-P-C4' energy: -25.764
flat angles P-C4'-P energy: -13.790
tors. eta vs tors. theta energy: -31.031
Dist. restrs. and SS energy: 4.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 12
Temperature: 1.350000
Total energy: -360.291070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.291070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.317346 (E_RNA)
where:
Base-Base interactions energy: -252.682
where: short stacking energy: -86.016
Base-Backbone interact. energy: -0.040
local terms energy: -114.595129
where:
bonds (distance) C4'-P energy: -21.638
bonds (distance) P-C4' energy: -30.854
flat angles C4'-P-C4' energy: -24.654
flat angles P-C4'-P energy: -20.280
tors. eta vs tors. theta energy: -17.169
Dist. restrs. and SS energy: 7.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 13
Temperature: 0.900000
Total energy: -491.808671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.808671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.842723 (E_RNA)
where:
Base-Base interactions energy: -351.904
where: short stacking energy: -134.077
Base-Backbone interact. energy: -0.812
local terms energy: -143.126297
where:
bonds (distance) C4'-P energy: -25.526
bonds (distance) P-C4' energy: -31.893
flat angles C4'-P-C4' energy: -24.277
flat angles P-C4'-P energy: -21.966
tors. eta vs tors. theta energy: -39.463
Dist. restrs. and SS energy: 4.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 13
Temperature: 0.950000
Total energy: -543.003374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.003374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.832148 (E_RNA)
where:
Base-Base interactions energy: -379.516
where: short stacking energy: -149.185
Base-Backbone interact. energy: -0.002
local terms energy: -164.358845
where:
bonds (distance) C4'-P energy: -30.686
bonds (distance) P-C4' energy: -25.373
flat angles C4'-P-C4' energy: -34.818
flat angles P-C4'-P energy: -25.884
tors. eta vs tors. theta energy: -47.599
Dist. restrs. and SS energy: 0.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 13
Temperature: 1.000000
Total energy: -427.095191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.095191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.418759 (E_RNA)
where:
Base-Base interactions energy: -301.197
where: short stacking energy: -102.110
Base-Backbone interact. energy: 0.218
local terms energy: -134.439448
where:
bonds (distance) C4'-P energy: -26.504
bonds (distance) P-C4' energy: -29.690
flat angles C4'-P-C4' energy: -33.403
flat angles P-C4'-P energy: -15.193
tors. eta vs tors. theta energy: -29.649
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: 5
=====================================
Write number: 13
Temperature: 1.050000
Total energy: -440.836303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.836303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.038968 (E_RNA)
where:
Base-Base interactions energy: -323.394
where: short stacking energy: -117.495
Base-Backbone interact. energy: 0.293
local terms energy: -121.937743
where:
bonds (distance) C4'-P energy: -25.698
bonds (distance) P-C4' energy: -26.066
flat angles C4'-P-C4' energy: -24.416
flat angles P-C4'-P energy: -15.893
tors. eta vs tors. theta energy: -29.864
Dist. restrs. and SS energy: 4.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 13
Temperature: 1.100000
Total energy: -370.296776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.296776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.768841 (E_RNA)
where:
Base-Base interactions energy: -257.782
where: short stacking energy: -90.207
Base-Backbone interact. energy: -0.932
local terms energy: -120.055732
where:
bonds (distance) C4'-P energy: -24.456
bonds (distance) P-C4' energy: -29.262
flat angles C4'-P-C4' energy: -23.894
flat angles P-C4'-P energy: -18.331
tors. eta vs tors. theta energy: -24.112
Dist. restrs. and SS energy: 8.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 13
Temperature: 1.150000
Total energy: -410.124461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.124461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.964436 (E_RNA)
where:
Base-Base interactions energy: -305.322
where: short stacking energy: -114.869
Base-Backbone interact. energy: 0.139
local terms energy: -107.781589
where:
bonds (distance) C4'-P energy: -19.622
bonds (distance) P-C4' energy: -14.149
flat angles C4'-P-C4' energy: -25.076
flat angles P-C4'-P energy: -16.632
tors. eta vs tors. theta energy: -32.303
Dist. restrs. and SS energy: 2.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 13
Temperature: 1.200000
Total energy: -319.740785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.740785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.732175 (E_RNA)
where:
Base-Base interactions energy: -237.301
where: short stacking energy: -69.657
Base-Backbone interact. energy: 1.635
local terms energy: -91.136160
where:
bonds (distance) C4'-P energy: -22.281
bonds (distance) P-C4' energy: -25.496
flat angles C4'-P-C4' energy: -21.371
flat angles P-C4'-P energy: -11.151
tors. eta vs tors. theta energy: -10.837
Dist. restrs. and SS energy: 6.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 13
Temperature: 1.250000
Total energy: -369.250372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.250372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.548644 (E_RNA)
where:
Base-Base interactions energy: -259.723
where: short stacking energy: -98.279
Base-Backbone interact. energy: -0.025
local terms energy: -114.800189
where:
bonds (distance) C4'-P energy: -25.023
bonds (distance) P-C4' energy: -22.994
flat angles C4'-P-C4' energy: -21.191
flat angles P-C4'-P energy: -16.650
tors. eta vs tors. theta energy: -28.942
Dist. restrs. and SS energy: 5.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 13
Temperature: 1.300000
Total energy: -305.906850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.906850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.130435 (E_RNA)
where:
Base-Base interactions energy: -221.677
where: short stacking energy: -84.485
Base-Backbone interact. energy: 0.611
local terms energy: -100.064007
where:
bonds (distance) C4'-P energy: -23.100
bonds (distance) P-C4' energy: -18.442
flat angles C4'-P-C4' energy: -25.266
flat angles P-C4'-P energy: -15.851
tors. eta vs tors. theta energy: -17.404
Dist. restrs. and SS energy: 15.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 13
Temperature: 1.350000
Total energy: -379.546245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.546245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.508283 (E_RNA)
where:
Base-Base interactions energy: -283.510
where: short stacking energy: -122.187
Base-Backbone interact. energy: -0.121
local terms energy: -103.876898
where:
bonds (distance) C4'-P energy: -26.547
bonds (distance) P-C4' energy: -14.402
flat angles C4'-P-C4' energy: -18.224
flat angles P-C4'-P energy: -13.745
tors. eta vs tors. theta energy: -30.959
Dist. restrs. and SS energy: 7.962 (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: 6
=====================================
Write number: 14
Temperature: 0.900000
Total energy: -549.527844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.527844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.980592 (E_RNA)
where:
Base-Base interactions energy: -382.147
where: short stacking energy: -151.886
Base-Backbone interact. energy: -0.002
local terms energy: -167.831300
where:
bonds (distance) C4'-P energy: -32.143
bonds (distance) P-C4' energy: -31.100
flat angles C4'-P-C4' energy: -28.499
flat angles P-C4'-P energy: -24.879
tors. eta vs tors. theta energy: -51.210
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: 2, replica: 8
=====================================
Write number: 14
Temperature: 0.950000
Total energy: -490.308847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.308847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.592888 (E_RNA)
where:
Base-Base interactions energy: -353.544
where: short stacking energy: -139.435
Base-Backbone interact. energy: 0.102
local terms energy: -138.150829
where:
bonds (distance) C4'-P energy: -29.911
bonds (distance) P-C4' energy: -27.693
flat angles C4'-P-C4' energy: -23.333
flat angles P-C4'-P energy: -18.348
tors. eta vs tors. theta energy: -38.866
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: 3, replica: 7
=====================================
Write number: 14
Temperature: 1.000000
Total energy: -409.927138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.927138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.688118 (E_RNA)
where:
Base-Base interactions energy: -285.214
where: short stacking energy: -99.094
Base-Backbone interact. energy: -0.760
local terms energy: -128.714047
where:
bonds (distance) C4'-P energy: -27.195
bonds (distance) P-C4' energy: -29.674
flat angles C4'-P-C4' energy: -25.764
flat angles P-C4'-P energy: -15.687
tors. eta vs tors. theta energy: -30.394
Dist. restrs. and SS energy: 4.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 14
Temperature: 1.050000
Total energy: -424.243016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.243016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.232706 (E_RNA)
where:
Base-Base interactions energy: -296.416
where: short stacking energy: -105.894
Base-Backbone interact. energy: 2.110
local terms energy: -133.926707
where:
bonds (distance) C4'-P energy: -27.093
bonds (distance) P-C4' energy: -25.700
flat angles C4'-P-C4' energy: -32.950
flat angles P-C4'-P energy: -18.407
tors. eta vs tors. theta energy: -29.777
Dist. restrs. and SS energy: 3.990 (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: 10
=====================================
Write number: 14
Temperature: 1.100000
Total energy: -448.230618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.230618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.998151 (E_RNA)
where:
Base-Base interactions energy: -315.828
where: short stacking energy: -111.939
Base-Backbone interact. energy: -0.254
local terms energy: -135.916223
where:
bonds (distance) C4'-P energy: -29.143
bonds (distance) P-C4' energy: -25.499
flat angles C4'-P-C4' energy: -28.796
flat angles P-C4'-P energy: -20.579
tors. eta vs tors. theta energy: -31.899
Dist. restrs. and SS energy: 3.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 14
Temperature: 1.150000
Total energy: -343.993100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.993100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.090611 (E_RNA)
where:
Base-Base interactions energy: -245.335
where: short stacking energy: -86.960
Base-Backbone interact. energy: 1.136
local terms energy: -109.891820
where:
bonds (distance) C4'-P energy: -22.133
bonds (distance) P-C4' energy: -31.149
flat angles C4'-P-C4' energy: -21.201
flat angles P-C4'-P energy: -15.834
tors. eta vs tors. theta energy: -19.574
Dist. restrs. and SS energy: 10.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 14
Temperature: 1.200000
Total energy: -408.534219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.534219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.213458 (E_RNA)
where:
Base-Base interactions energy: -286.772
where: short stacking energy: -109.080
Base-Backbone interact. energy: -0.432
local terms energy: -128.219828
where:
bonds (distance) C4'-P energy: -25.990
bonds (distance) P-C4' energy: -23.676
flat angles C4'-P-C4' energy: -23.015
flat angles P-C4'-P energy: -20.772
tors. eta vs tors. theta energy: -34.767
Dist. restrs. and SS energy: 6.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 14
Temperature: 1.250000
Total energy: -305.633777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.633777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.133304 (E_RNA)
where:
Base-Base interactions energy: -216.933
where: short stacking energy: -68.106
Base-Backbone interact. energy: -0.287
local terms energy: -101.912852
where:
bonds (distance) C4'-P energy: -25.850
bonds (distance) P-C4' energy: -19.947
flat angles C4'-P-C4' energy: -28.741
flat angles P-C4'-P energy: -9.279
tors. eta vs tors. theta energy: -18.095
Dist. restrs. and SS energy: 13.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 14
Temperature: 1.300000
Total energy: -380.889787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.889787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.432769 (E_RNA)
where:
Base-Base interactions energy: -273.762
where: short stacking energy: -105.686
Base-Backbone interact. energy: -0.409
local terms energy: -117.262498
where:
bonds (distance) C4'-P energy: -11.607
bonds (distance) P-C4' energy: -29.767
flat angles C4'-P-C4' energy: -29.445
flat angles P-C4'-P energy: -16.395
tors. eta vs tors. theta energy: -30.049
Dist. restrs. and SS energy: 10.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 14
Temperature: 1.350000
Total energy: -277.380174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.380174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.756177 (E_RNA)
where:
Base-Base interactions energy: -190.543
where: short stacking energy: -55.957
Base-Backbone interact. energy: -1.281
local terms energy: -100.932050
where:
bonds (distance) C4'-P energy: -22.304
bonds (distance) P-C4' energy: -28.103
flat angles C4'-P-C4' energy: -21.149
flat angles P-C4'-P energy: -18.358
tors. eta vs tors. theta energy: -11.017
Dist. restrs. and SS energy: 15.376 (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: 15
Temperature: 0.900000
Total energy: -549.729743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.729743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.384543 (E_RNA)
where:
Base-Base interactions energy: -384.403
where: short stacking energy: -155.095
Base-Backbone interact. energy: -0.011
local terms energy: -166.534887
where:
bonds (distance) C4'-P energy: -28.978
bonds (distance) P-C4' energy: -29.604
flat angles C4'-P-C4' energy: -34.274
flat angles P-C4'-P energy: -25.470
tors. eta vs tors. theta energy: -48.209
Dist. restrs. and SS energy: 0.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 15
Temperature: 0.950000
Total energy: -496.001312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.001312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.505787 (E_RNA)
where:
Base-Base interactions energy: -350.545
where: short stacking energy: -145.959
Base-Backbone interact. energy: 0.562
local terms energy: -147.523364
where:
bonds (distance) C4'-P energy: -28.741
bonds (distance) P-C4' energy: -29.747
flat angles C4'-P-C4' energy: -25.883
flat angles P-C4'-P energy: -21.579
tors. eta vs tors. theta energy: -41.573
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: 7
=====================================
Write number: 15
Temperature: 1.000000
Total energy: -427.513931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.513931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.090577 (E_RNA)
where:
Base-Base interactions energy: -324.922
where: short stacking energy: -108.703
Base-Backbone interact. energy: -0.618
local terms energy: -108.550129
where:
bonds (distance) C4'-P energy: -25.420
bonds (distance) P-C4' energy: -19.420
flat angles C4'-P-C4' energy: -23.372
flat angles P-C4'-P energy: -13.181
tors. eta vs tors. theta energy: -27.157
Dist. restrs. and SS energy: 6.577 (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: 10
=====================================
Write number: 15
Temperature: 1.050000
Total energy: -462.980609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.980609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.557293 (E_RNA)
where:
Base-Base interactions energy: -335.379
where: short stacking energy: -123.927
Base-Backbone interact. energy: -0.013
local terms energy: -129.165065
where:
bonds (distance) C4'-P energy: -22.964
bonds (distance) P-C4' energy: -29.645
flat angles C4'-P-C4' energy: -23.214
flat angles P-C4'-P energy: -16.438
tors. eta vs tors. theta energy: -36.904
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: 5, replica: 5
=====================================
Write number: 15
Temperature: 1.100000
Total energy: -418.354235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.354235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.447957 (E_RNA)
where:
Base-Base interactions energy: -302.028
where: short stacking energy: -107.604
Base-Backbone interact. energy: 1.104
local terms energy: -124.523826
where:
bonds (distance) C4'-P energy: -28.029
bonds (distance) P-C4' energy: -24.750
flat angles C4'-P-C4' energy: -20.637
flat angles P-C4'-P energy: -21.331
tors. eta vs tors. theta energy: -29.777
Dist. restrs. and SS energy: 7.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 15
Temperature: 1.150000
Total energy: -423.084344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.084344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.631775 (E_RNA)
where:
Base-Base interactions energy: -295.847
where: short stacking energy: -115.868
Base-Backbone interact. energy: -0.482
local terms energy: -138.302891
where:
bonds (distance) C4'-P energy: -29.327
bonds (distance) P-C4' energy: -19.058
flat angles C4'-P-C4' energy: -29.496
flat angles P-C4'-P energy: -24.458
tors. eta vs tors. theta energy: -35.964
Dist. restrs. and SS energy: 11.547 (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: 2
=====================================
Write number: 15
Temperature: 1.200000
Total energy: -368.264205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.264205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.966903 (E_RNA)
where:
Base-Base interactions energy: -261.527
where: short stacking energy: -91.653
Base-Backbone interact. energy: -1.437
local terms energy: -115.002277
where:
bonds (distance) C4'-P energy: -23.921
bonds (distance) P-C4' energy: -21.874
flat angles C4'-P-C4' energy: -23.423
flat angles P-C4'-P energy: -18.260
tors. eta vs tors. theta energy: -27.524
Dist. restrs. and SS energy: 9.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 15
Temperature: 1.250000
Total energy: -420.324124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.324124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.933060 (E_RNA)
where:
Base-Base interactions energy: -297.626
where: short stacking energy: -111.566
Base-Backbone interact. energy: 0.901
local terms energy: -127.208035
where:
bonds (distance) C4'-P energy: -17.361
bonds (distance) P-C4' energy: -27.256
flat angles C4'-P-C4' energy: -28.643
flat angles P-C4'-P energy: -18.112
tors. eta vs tors. theta energy: -35.835
Dist. restrs. and SS energy: 3.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 15
Temperature: 1.300000
Total energy: -303.667365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.667365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.169428 (E_RNA)
where:
Base-Base interactions energy: -227.539
where: short stacking energy: -78.959
Base-Backbone interact. energy: 1.106
local terms energy: -93.018441
where:
bonds (distance) C4'-P energy: -17.527
bonds (distance) P-C4' energy: -22.595
flat angles C4'-P-C4' energy: -12.573
flat angles P-C4'-P energy: -19.481
tors. eta vs tors. theta energy: -20.843
Dist. restrs. and SS energy: 12.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.282 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 15
Temperature: 1.350000
Total energy: -265.269040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.269040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.332578 (E_RNA)
where:
Base-Base interactions energy: -187.955
where: short stacking energy: -67.812
Base-Backbone interact. energy: 0.618
local terms energy: -95.996025
where:
bonds (distance) C4'-P energy: -24.480
bonds (distance) P-C4' energy: -25.486
flat angles C4'-P-C4' energy: -18.199
flat angles P-C4'-P energy: -11.712
tors. eta vs tors. theta energy: -16.119
Dist. restrs. and SS energy: 18.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 16
Temperature: 0.900000
Total energy: -556.341422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.341422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.576530 (E_RNA)
where:
Base-Base interactions energy: -394.693
where: short stacking energy: -156.984
Base-Backbone interact. energy: -0.002
local terms energy: -161.881728
where:
bonds (distance) C4'-P energy: -27.659
bonds (distance) P-C4' energy: -27.232
flat angles C4'-P-C4' energy: -31.076
flat angles P-C4'-P energy: -25.933
tors. eta vs tors. theta energy: -49.981
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 16
Temperature: 0.950000
Total energy: -502.369085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.369085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.934818 (E_RNA)
where:
Base-Base interactions energy: -357.839
where: short stacking energy: -142.825
Base-Backbone interact. energy: -0.127
local terms energy: -144.969346
where:
bonds (distance) C4'-P energy: -27.900
bonds (distance) P-C4' energy: -30.804
flat angles C4'-P-C4' energy: -25.930
flat angles P-C4'-P energy: -19.628
tors. eta vs tors. theta energy: -40.708
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 16
Temperature: 1.000000
Total energy: -490.542245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.542245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.074354 (E_RNA)
where:
Base-Base interactions energy: -346.569
where: short stacking energy: -122.255
Base-Backbone interact. energy: -0.312
local terms energy: -145.193524
where:
bonds (distance) C4'-P energy: -26.110
bonds (distance) P-C4' energy: -28.634
flat angles C4'-P-C4' energy: -26.041
flat angles P-C4'-P energy: -26.095
tors. eta vs tors. theta energy: -38.313
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: 4, replica: 7
=====================================
Write number: 16
Temperature: 1.050000
Total energy: -427.974095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.974095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.703559 (E_RNA)
where:
Base-Base interactions energy: -314.319
where: short stacking energy: -104.328
Base-Backbone interact. energy: -0.333
local terms energy: -117.051348
where:
bonds (distance) C4'-P energy: -24.797
bonds (distance) P-C4' energy: -25.636
flat angles C4'-P-C4' energy: -24.250
flat angles P-C4'-P energy: -15.416
tors. eta vs tors. theta energy: -26.953
Dist. restrs. and SS energy: 3.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 16
Temperature: 1.100000
Total energy: -438.785941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.785941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.962201 (E_RNA)
where:
Base-Base interactions energy: -310.729
where: short stacking energy: -109.079
Base-Backbone interact. energy: -0.575
local terms energy: -136.657929
where:
bonds (distance) C4'-P energy: -28.580
bonds (distance) P-C4' energy: -24.329
flat angles C4'-P-C4' energy: -30.534
flat angles P-C4'-P energy: -15.289
tors. eta vs tors. theta energy: -37.925
Dist. restrs. and SS energy: 9.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 16
Temperature: 1.150000
Total energy: -404.512945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.512945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.328012 (E_RNA)
where:
Base-Base interactions energy: -278.656
where: short stacking energy: -103.533
Base-Backbone interact. energy: 0.562
local terms energy: -128.233905
where:
bonds (distance) C4'-P energy: -27.356
bonds (distance) P-C4' energy: -30.161
flat angles C4'-P-C4' energy: -29.088
flat angles P-C4'-P energy: -11.042
tors. eta vs tors. theta energy: -30.586
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: 7, replica: 1
=====================================
Write number: 16
Temperature: 1.200000
Total energy: -435.266064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.266064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.267241 (E_RNA)
where:
Base-Base interactions energy: -313.875
where: short stacking energy: -118.868
Base-Backbone interact. energy: 0.337
local terms energy: -126.729337
where:
bonds (distance) C4'-P energy: -24.633
bonds (distance) P-C4' energy: -19.566
flat angles C4'-P-C4' energy: -24.249
flat angles P-C4'-P energy: -16.834
tors. eta vs tors. theta energy: -41.447
Dist. restrs. and SS energy: 5.001 (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: 2
=====================================
Write number: 16
Temperature: 1.250000
Total energy: -341.485077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.485077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.184060 (E_RNA)
where:
Base-Base interactions energy: -243.874
where: short stacking energy: -90.133
Base-Backbone interact. energy: -0.689
local terms energy: -110.148312
where:
bonds (distance) C4'-P energy: -17.735
bonds (distance) P-C4' energy: -28.802
flat angles C4'-P-C4' energy: -18.866
flat angles P-C4'-P energy: -16.028
tors. eta vs tors. theta energy: -28.716
Dist. restrs. and SS energy: 12.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 16
Temperature: 1.300000
Total energy: -311.214861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.214861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.136506 (E_RNA)
where:
Base-Base interactions energy: -220.939
where: short stacking energy: -82.131
Base-Backbone interact. energy: -0.318
local terms energy: -104.879270
where:
bonds (distance) C4'-P energy: -24.598
bonds (distance) P-C4' energy: -22.344
flat angles C4'-P-C4' energy: -22.559
flat angles P-C4'-P energy: -17.502
tors. eta vs tors. theta energy: -17.876
Dist. restrs. and SS energy: 14.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 16
Temperature: 1.350000
Total energy: -216.834555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.834555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.077842 (E_RNA)
where:
Base-Base interactions energy: -139.020
where: short stacking energy: -56.864
Base-Backbone interact. energy: -0.375
local terms energy: -96.683120
where:
bonds (distance) C4'-P energy: -20.323
bonds (distance) P-C4' energy: -33.081
flat angles C4'-P-C4' energy: -13.362
flat angles P-C4'-P energy: -9.291
tors. eta vs tors. theta energy: -20.626
Dist. restrs. and SS energy: 19.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 17
Temperature: 0.900000
Total energy: -552.472646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.472646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.620409 (E_RNA)
where:
Base-Base interactions energy: -394.578
where: short stacking energy: -157.224
Base-Backbone interact. energy: -0.007
local terms energy: -158.034945
where:
bonds (distance) C4'-P energy: -24.745
bonds (distance) P-C4' energy: -26.973
flat angles C4'-P-C4' energy: -30.431
flat angles P-C4'-P energy: -22.469
tors. eta vs tors. theta energy: -53.417
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 17
Temperature: 0.950000
Total energy: -508.397091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.397091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.229508 (E_RNA)
where:
Base-Base interactions energy: -370.890
where: short stacking energy: -146.654
Base-Backbone interact. energy: 1.132
local terms energy: -139.471083
where:
bonds (distance) C4'-P energy: -27.042
bonds (distance) P-C4' energy: -25.570
flat angles C4'-P-C4' energy: -24.065
flat angles P-C4'-P energy: -22.479
tors. eta vs tors. theta energy: -40.316
Dist. restrs. and SS energy: 0.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 17
Temperature: 1.000000
Total energy: -506.391485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.391485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.901956 (E_RNA)
where:
Base-Base interactions energy: -367.075
where: short stacking energy: -137.561
Base-Backbone interact. energy: -0.698
local terms energy: -140.129258
where:
bonds (distance) C4'-P energy: -19.688
bonds (distance) P-C4' energy: -25.723
flat angles C4'-P-C4' energy: -32.056
flat angles P-C4'-P energy: -23.062
tors. eta vs tors. theta energy: -39.601
Dist. restrs. and SS energy: 1.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 17
Temperature: 1.050000
Total energy: -458.433099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.433099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.417523 (E_RNA)
where:
Base-Base interactions energy: -337.879
where: short stacking energy: -114.671
Base-Backbone interact. energy: 0.443
local terms energy: -125.981713
where:
bonds (distance) C4'-P energy: -26.896
bonds (distance) P-C4' energy: -18.720
flat angles C4'-P-C4' energy: -26.705
flat angles P-C4'-P energy: -19.053
tors. eta vs tors. theta energy: -34.609
Dist. restrs. and SS energy: 4.984 (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: 7
=====================================
Write number: 17
Temperature: 1.100000
Total energy: -405.253308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.253308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.986501 (E_RNA)
where:
Base-Base interactions energy: -295.484
where: short stacking energy: -113.296
Base-Backbone interact. energy: 0.196
local terms energy: -117.697671
where:
bonds (distance) C4'-P energy: -24.714
bonds (distance) P-C4' energy: -16.599
flat angles C4'-P-C4' energy: -29.132
flat angles P-C4'-P energy: -18.544
tors. eta vs tors. theta energy: -28.709
Dist. restrs. and SS energy: 7.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 17
Temperature: 1.150000
Total energy: -478.278719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.278719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.818971 (E_RNA)
where:
Base-Base interactions energy: -342.863
where: short stacking energy: -127.793
Base-Backbone interact. energy: 0.080
local terms energy: -137.035804
where:
bonds (distance) C4'-P energy: -29.605
bonds (distance) P-C4' energy: -27.568
flat angles C4'-P-C4' energy: -22.363
flat angles P-C4'-P energy: -15.362
tors. eta vs tors. theta energy: -42.138
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: 7, replica: 5
=====================================
Write number: 17
Temperature: 1.200000
Total energy: -440.453338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.453338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.491816 (E_RNA)
where:
Base-Base interactions energy: -315.351
where: short stacking energy: -113.088
Base-Backbone interact. energy: -0.057
local terms energy: -126.083565
where:
bonds (distance) C4'-P energy: -24.693
bonds (distance) P-C4' energy: -28.314
flat angles C4'-P-C4' energy: -24.110
flat angles P-C4'-P energy: -14.238
tors. eta vs tors. theta energy: -34.729
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: 8, replica: 3
=====================================
Write number: 17
Temperature: 1.250000
Total energy: -447.978327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.978327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.150983 (E_RNA)
where:
Base-Base interactions energy: -313.453
where: short stacking energy: -116.499
Base-Backbone interact. energy: -0.771
local terms energy: -134.198857
where:
bonds (distance) C4'-P energy: -22.140
bonds (distance) P-C4' energy: -32.789
flat angles C4'-P-C4' energy: -25.957
flat angles P-C4'-P energy: -14.916
tors. eta vs tors. theta energy: -38.397
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 17
Temperature: 1.300000
Total energy: -322.623296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.623296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.200259 (E_RNA)
where:
Base-Base interactions energy: -214.762
where: short stacking energy: -85.733
Base-Backbone interact. energy: -0.738
local terms energy: -115.700536
where:
bonds (distance) C4'-P energy: -31.943
bonds (distance) P-C4' energy: -26.155
flat angles C4'-P-C4' energy: -21.358
flat angles P-C4'-P energy: -10.120
tors. eta vs tors. theta energy: -26.126
Dist. restrs. and SS energy: 8.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 17
Temperature: 1.350000
Total energy: -253.301277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.301277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.957941 (E_RNA)
where:
Base-Base interactions energy: -182.181
where: short stacking energy: -64.820
Base-Backbone interact. energy: -1.819
local terms energy: -89.013902
where:
bonds (distance) C4'-P energy: -26.235
bonds (distance) P-C4' energy: -27.221
flat angles C4'-P-C4' energy: -21.784
flat angles P-C4'-P energy: -3.453
tors. eta vs tors. theta energy: -10.320
Dist. restrs. and SS energy: 18.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.055 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 18
Temperature: 0.900000
Total energy: -556.569073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.569073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.036227 (E_RNA)
where:
Base-Base interactions energy: -387.557
where: short stacking energy: -156.785
Base-Backbone interact. energy: -0.156
local terms energy: -169.679984
where:
bonds (distance) C4'-P energy: -29.108
bonds (distance) P-C4' energy: -31.243
flat angles C4'-P-C4' energy: -31.268
flat angles P-C4'-P energy: -26.340
tors. eta vs tors. theta energy: -51.722
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 18
Temperature: 0.950000
Total energy: -494.858413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.858413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.915429 (E_RNA)
where:
Base-Base interactions energy: -351.725
where: short stacking energy: -133.407
Base-Backbone interact. energy: -0.843
local terms energy: -143.346638
where:
bonds (distance) C4'-P energy: -27.023
bonds (distance) P-C4' energy: -26.775
flat angles C4'-P-C4' energy: -21.034
flat angles P-C4'-P energy: -27.582
tors. eta vs tors. theta energy: -40.934
Dist. restrs. and SS energy: 1.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 18
Temperature: 1.000000
Total energy: -489.413605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.413605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.961306 (E_RNA)
where:
Base-Base interactions energy: -348.499
where: short stacking energy: -126.625
Base-Backbone interact. energy: -0.604
local terms energy: -142.180625
where:
bonds (distance) C4'-P energy: -27.448
bonds (distance) P-C4' energy: -20.128
flat angles C4'-P-C4' energy: -34.982
flat angles P-C4'-P energy: -20.893
tors. eta vs tors. theta energy: -38.729
Dist. restrs. and SS energy: 1.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 18
Temperature: 1.050000
Total energy: -441.788483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.788483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.231514 (E_RNA)
where:
Base-Base interactions energy: -328.268
where: short stacking energy: -107.061
Base-Backbone interact. energy: -0.275
local terms energy: -120.687793
where:
bonds (distance) C4'-P energy: -28.229
bonds (distance) P-C4' energy: -15.589
flat angles C4'-P-C4' energy: -24.846
flat angles P-C4'-P energy: -16.726
tors. eta vs tors. theta energy: -35.297
Dist. restrs. and SS energy: 7.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 18
Temperature: 1.100000
Total energy: -472.639932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.639932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.944329 (E_RNA)
where:
Base-Base interactions energy: -331.783
where: short stacking energy: -129.058
Base-Backbone interact. energy: -0.030
local terms energy: -142.131457
where:
bonds (distance) C4'-P energy: -21.376
bonds (distance) P-C4' energy: -31.632
flat angles C4'-P-C4' energy: -28.396
flat angles P-C4'-P energy: -20.837
tors. eta vs tors. theta energy: -39.891
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: 6, replica: 7
=====================================
Write number: 18
Temperature: 1.150000
Total energy: -418.794871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.794871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.949876 (E_RNA)
where:
Base-Base interactions energy: -300.632
where: short stacking energy: -108.561
Base-Backbone interact. energy: 1.795
local terms energy: -124.112660
where:
bonds (distance) C4'-P energy: -26.554
bonds (distance) P-C4' energy: -24.842
flat angles C4'-P-C4' energy: -25.076
flat angles P-C4'-P energy: -19.576
tors. eta vs tors. theta energy: -28.065
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: 7, replica: 3
=====================================
Write number: 18
Temperature: 1.200000
Total energy: -473.093794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.093794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.255651 (E_RNA)
where:
Base-Base interactions energy: -343.308
where: short stacking energy: -132.333
Base-Backbone interact. energy: -0.188
local terms energy: -130.760561
where:
bonds (distance) C4'-P energy: -21.838
bonds (distance) P-C4' energy: -24.053
flat angles C4'-P-C4' energy: -20.378
flat angles P-C4'-P energy: -21.046
tors. eta vs tors. theta energy: -43.445
Dist. restrs. and SS energy: 1.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 18
Temperature: 1.250000
Total energy: -467.553020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.553020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.849610 (E_RNA)
where:
Base-Base interactions energy: -338.554
where: short stacking energy: -124.031
Base-Backbone interact. energy: -0.068
local terms energy: -129.227734
where:
bonds (distance) C4'-P energy: -26.801
bonds (distance) P-C4' energy: -23.077
flat angles C4'-P-C4' energy: -26.969
flat angles P-C4'-P energy: -19.699
tors. eta vs tors. theta energy: -32.681
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 18
Temperature: 1.300000
Total energy: -327.000597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.000597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.266456 (E_RNA)
where:
Base-Base interactions energy: -234.211
where: short stacking energy: -82.135
Base-Backbone interact. energy: -1.805
local terms energy: -100.251108
where:
bonds (distance) C4'-P energy: -21.012
bonds (distance) P-C4' energy: -16.559
flat angles C4'-P-C4' energy: -21.278
flat angles P-C4'-P energy: -19.565
tors. eta vs tors. theta energy: -21.838
Dist. restrs. and SS energy: 9.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 18
Temperature: 1.350000
Total energy: -240.438066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.438066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.080686 (E_RNA)
where:
Base-Base interactions energy: -165.646
where: short stacking energy: -52.988
Base-Backbone interact. energy: -0.708
local terms energy: -98.727361
where:
bonds (distance) C4'-P energy: -21.187
bonds (distance) P-C4' energy: -28.943
flat angles C4'-P-C4' energy: -25.147
flat angles P-C4'-P energy: -13.337
tors. eta vs tors. theta energy: -10.113
Dist. restrs. and SS energy: 24.643 (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: 6
=====================================
Write number: 19
Temperature: 0.900000
Total energy: -556.860929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.860929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.242119 (E_RNA)
where:
Base-Base interactions energy: -399.135
where: short stacking energy: -158.924
Base-Backbone interact. energy: -0.001
local terms energy: -158.105433
where:
bonds (distance) C4'-P energy: -19.148
bonds (distance) P-C4' energy: -27.712
flat angles C4'-P-C4' energy: -33.137
flat angles P-C4'-P energy: -28.542
tors. eta vs tors. theta energy: -49.566
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 19
Temperature: 0.950000
Total energy: -498.870207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.870207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.730370 (E_RNA)
where:
Base-Base interactions energy: -361.490
where: short stacking energy: -137.305
Base-Backbone interact. energy: 0.239
local terms energy: -140.479922
where:
bonds (distance) C4'-P energy: -21.457
bonds (distance) P-C4' energy: -29.528
flat angles C4'-P-C4' energy: -30.192
flat angles P-C4'-P energy: -16.861
tors. eta vs tors. theta energy: -42.441
Dist. restrs. and SS energy: 2.860 (S_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: 19
Temperature: 1.000000
Total energy: -487.210519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.210519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.546971 (E_RNA)
where:
Base-Base interactions energy: -348.240
where: short stacking energy: -131.121
Base-Backbone interact. energy: -0.209
local terms energy: -139.097925
where:
bonds (distance) C4'-P energy: -25.717
bonds (distance) P-C4' energy: -32.152
flat angles C4'-P-C4' energy: -24.584
flat angles P-C4'-P energy: -17.294
tors. eta vs tors. theta energy: -39.352
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 19
Temperature: 1.050000
Total energy: -488.040755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.040755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.809821 (E_RNA)
where:
Base-Base interactions energy: -347.464
where: short stacking energy: -135.671
Base-Backbone interact. energy: -0.008
local terms energy: -142.213418
where:
bonds (distance) C4'-P energy: -24.842
bonds (distance) P-C4' energy: -27.327
flat angles C4'-P-C4' energy: -28.165
flat angles P-C4'-P energy: -23.159
tors. eta vs tors. theta energy: -38.721
Dist. restrs. and SS energy: 0.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.875 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 19
Temperature: 1.100000
Total energy: -430.603263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.603263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.873183 (E_RNA)
where:
Base-Base interactions energy: -302.131
where: short stacking energy: -106.526
Base-Backbone interact. energy: -0.093
local terms energy: -133.649574
where:
bonds (distance) C4'-P energy: -24.046
bonds (distance) P-C4' energy: -25.395
flat angles C4'-P-C4' energy: -28.523
flat angles P-C4'-P energy: -20.194
tors. eta vs tors. theta energy: -35.492
Dist. restrs. and SS energy: 5.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 19
Temperature: 1.150000
Total energy: -495.325103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.325103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.894368 (E_RNA)
where:
Base-Base interactions energy: -363.929
where: short stacking energy: -127.620
Base-Backbone interact. energy: -0.107
local terms energy: -134.883060
where:
bonds (distance) C4'-P energy: -15.371
bonds (distance) P-C4' energy: -26.546
flat angles C4'-P-C4' energy: -26.423
flat angles P-C4'-P energy: -21.908
tors. eta vs tors. theta energy: -44.635
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.025 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 19
Temperature: 1.200000
Total energy: -396.898058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.898058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.107320 (E_RNA)
where:
Base-Base interactions energy: -285.639
where: short stacking energy: -105.577
Base-Backbone interact. energy: -1.111
local terms energy: -116.357552
where:
bonds (distance) C4'-P energy: -17.582
bonds (distance) P-C4' energy: -22.334
flat angles C4'-P-C4' energy: -24.253
flat angles P-C4'-P energy: -21.500
tors. eta vs tors. theta energy: -30.688
Dist. restrs. and SS energy: 6.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 19
Temperature: 1.250000
Total energy: -428.628129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.628129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.053812 (E_RNA)
where:
Base-Base interactions energy: -321.209
where: short stacking energy: -111.247
Base-Backbone interact. energy: -0.785
local terms energy: -112.060441
where:
bonds (distance) C4'-P energy: -20.693
bonds (distance) P-C4' energy: -21.147
flat angles C4'-P-C4' energy: -26.108
flat angles P-C4'-P energy: -13.815
tors. eta vs tors. theta energy: -30.298
Dist. restrs. and SS energy: 5.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 19
Temperature: 1.300000
Total energy: -327.102376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.102376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.430053 (E_RNA)
where:
Base-Base interactions energy: -239.835
where: short stacking energy: -92.265
Base-Backbone interact. energy: -0.895
local terms energy: -98.700992
where:
bonds (distance) C4'-P energy: -28.549
bonds (distance) P-C4' energy: -15.943
flat angles C4'-P-C4' energy: -22.778
flat angles P-C4'-P energy: -5.769
tors. eta vs tors. theta energy: -25.661
Dist. restrs. and SS energy: 12.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 19
Temperature: 1.350000
Total energy: -265.154661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.154661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.464912 (E_RNA)
where:
Base-Base interactions energy: -163.267
where: short stacking energy: -64.879
Base-Backbone interact. energy: -1.365
local terms energy: -118.832898
where:
bonds (distance) C4'-P energy: -24.959
bonds (distance) P-C4' energy: -31.434
flat angles C4'-P-C4' energy: -31.298
flat angles P-C4'-P energy: -10.606
tors. eta vs tors. theta energy: -20.535
Dist. restrs. and SS energy: 18.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 20
Temperature: 0.900000
Total energy: -552.337167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.337167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.728126 (E_RNA)
where:
Base-Base interactions energy: -388.748
where: short stacking energy: -154.278
Base-Backbone interact. energy: -0.350
local terms energy: -163.630199
where:
bonds (distance) C4'-P energy: -26.171
bonds (distance) P-C4' energy: -28.064
flat angles C4'-P-C4' energy: -32.426
flat angles P-C4'-P energy: -24.564
tors. eta vs tors. theta energy: -52.405
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 20
Temperature: 0.950000
Total energy: -509.975610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.975610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.852743 (E_RNA)
where:
Base-Base interactions energy: -348.152
where: short stacking energy: -134.905
Base-Backbone interact. energy: -0.074
local terms energy: -163.627223
where:
bonds (distance) C4'-P energy: -27.577
bonds (distance) P-C4' energy: -32.172
flat angles C4'-P-C4' energy: -33.960
flat angles P-C4'-P energy: -24.031
tors. eta vs tors. theta energy: -45.888
Dist. restrs. and SS energy: 1.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 20
Temperature: 1.000000
Total energy: -533.513518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.513518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.600462 (E_RNA)
where:
Base-Base interactions energy: -379.067
where: short stacking energy: -150.116
Base-Backbone interact. energy: -0.001
local terms energy: -154.532026
where:
bonds (distance) C4'-P energy: -19.852
bonds (distance) P-C4' energy: -26.186
flat angles C4'-P-C4' energy: -35.601
flat angles P-C4'-P energy: -24.080
tors. eta vs tors. theta energy: -48.813
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 20
Temperature: 1.050000
Total energy: -489.230192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.230192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.645164 (E_RNA)
where:
Base-Base interactions energy: -348.824
where: short stacking energy: -131.059
Base-Backbone interact. energy: -0.123
local terms energy: -143.698771
where:
bonds (distance) C4'-P energy: -27.291
bonds (distance) P-C4' energy: -32.212
flat angles C4'-P-C4' energy: -28.048
flat angles P-C4'-P energy: -19.986
tors. eta vs tors. theta energy: -36.161
Dist. restrs. and SS energy: 3.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 20
Temperature: 1.100000
Total energy: -494.567074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.567074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.767184 (E_RNA)
where:
Base-Base interactions energy: -352.946
where: short stacking energy: -137.185
Base-Backbone interact. energy: 0.107
local terms energy: -141.927912
where:
bonds (distance) C4'-P energy: -23.481
bonds (distance) P-C4' energy: -27.389
flat angles C4'-P-C4' energy: -26.425
flat angles P-C4'-P energy: -18.552
tors. eta vs tors. theta energy: -46.080
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 20
Temperature: 1.150000
Total energy: -420.229571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.229571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.542137 (E_RNA)
where:
Base-Base interactions energy: -297.429
where: short stacking energy: -105.230
Base-Backbone interact. energy: -0.889
local terms energy: -129.466616
where:
bonds (distance) C4'-P energy: -23.217
bonds (distance) P-C4' energy: -28.322
flat angles C4'-P-C4' energy: -23.871
flat angles P-C4'-P energy: -16.327
tors. eta vs tors. theta energy: -37.730
Dist. restrs. and SS energy: 7.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 20
Temperature: 1.200000
Total energy: -439.872862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.872862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.620885 (E_RNA)
where:
Base-Base interactions energy: -334.616
where: short stacking energy: -123.253
Base-Backbone interact. energy: 0.262
local terms energy: -108.267202
where:
bonds (distance) C4'-P energy: -13.643
bonds (distance) P-C4' energy: -19.057
flat angles C4'-P-C4' energy: -19.426
flat angles P-C4'-P energy: -23.899
tors. eta vs tors. theta energy: -32.243
Dist. restrs. and SS energy: 2.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 20
Temperature: 1.250000
Total energy: -389.652661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.652661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.081911 (E_RNA)
where:
Base-Base interactions energy: -271.299
where: short stacking energy: -94.732
Base-Backbone interact. energy: -0.893
local terms energy: -128.890480
where:
bonds (distance) C4'-P energy: -28.223
bonds (distance) P-C4' energy: -25.509
flat angles C4'-P-C4' energy: -21.075
flat angles P-C4'-P energy: -20.981
tors. eta vs tors. theta energy: -33.102
Dist. restrs. and SS energy: 11.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 20
Temperature: 1.300000
Total energy: -327.306556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.306556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.643051 (E_RNA)
where:
Base-Base interactions energy: -232.694
where: short stacking energy: -78.584
Base-Backbone interact. energy: 0.189
local terms energy: -114.171679
where:
bonds (distance) C4'-P energy: -23.126
bonds (distance) P-C4' energy: -29.138
flat angles C4'-P-C4' energy: -21.686
flat angles P-C4'-P energy: -19.189
tors. eta vs tors. theta energy: -21.033
Dist. restrs. and SS energy: 18.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.034 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 20
Temperature: 1.350000
Total energy: -292.099278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.099278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.028484 (E_RNA)
where:
Base-Base interactions energy: -205.111
where: short stacking energy: -75.450
Base-Backbone interact. energy: 5.515
local terms energy: -102.431934
where:
bonds (distance) C4'-P energy: -21.082
bonds (distance) P-C4' energy: -24.593
flat angles C4'-P-C4' energy: -21.689
flat angles P-C4'-P energy: -13.484
tors. eta vs tors. theta energy: -21.584
Dist. restrs. and SS energy: 9.929 (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: 6
=====================================
Write number: 21
Temperature: 0.900000
Total energy: -551.732676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.732676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.815021 (E_RNA)
where:
Base-Base interactions energy: -385.925
where: short stacking energy: -153.807
Base-Backbone interact. energy: -0.010
local terms energy: -165.914129
where:
bonds (distance) C4'-P energy: -25.346
bonds (distance) P-C4' energy: -31.400
flat angles C4'-P-C4' energy: -31.411
flat angles P-C4'-P energy: -24.510
tors. eta vs tors. theta energy: -53.248
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 21
Temperature: 0.950000
Total energy: -533.034966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.034966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.499568 (E_RNA)
where:
Base-Base interactions energy: -384.151
where: short stacking energy: -154.476
Base-Backbone interact. energy: -0.002
local terms energy: -149.346970
where:
bonds (distance) C4'-P energy: -20.584
bonds (distance) P-C4' energy: -23.393
flat angles C4'-P-C4' energy: -34.050
flat angles P-C4'-P energy: -20.939
tors. eta vs tors. theta energy: -50.380
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 21
Temperature: 1.000000
Total energy: -489.506188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.506188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.767611 (E_RNA)
where:
Base-Base interactions energy: -346.199
where: short stacking energy: -137.970
Base-Backbone interact. energy: -0.060
local terms energy: -146.508409
where:
bonds (distance) C4'-P energy: -20.356
bonds (distance) P-C4' energy: -26.490
flat angles C4'-P-C4' energy: -34.105
flat angles P-C4'-P energy: -19.423
tors. eta vs tors. theta energy: -46.135
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: 4, replica: 8
=====================================
Write number: 21
Temperature: 1.050000
Total energy: -483.821922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.821922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.869207 (E_RNA)
where:
Base-Base interactions energy: -358.492
where: short stacking energy: -138.877
Base-Backbone interact. energy: 0.550
local terms energy: -127.927664
where:
bonds (distance) C4'-P energy: -24.182
bonds (distance) P-C4' energy: -20.135
flat angles C4'-P-C4' energy: -29.099
flat angles P-C4'-P energy: -18.380
tors. eta vs tors. theta energy: -36.132
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: 5, replica: 3
=====================================
Write number: 21
Temperature: 1.100000
Total energy: -489.424686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.424686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.224602 (E_RNA)
where:
Base-Base interactions energy: -355.560
where: short stacking energy: -135.829
Base-Backbone interact. energy: -0.311
local terms energy: -135.381209
where:
bonds (distance) C4'-P energy: -17.974
bonds (distance) P-C4' energy: -25.627
flat angles C4'-P-C4' energy: -26.899
flat angles P-C4'-P energy: -24.313
tors. eta vs tors. theta energy: -40.567
Dist. restrs. and SS energy: 0.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.027 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 21
Temperature: 1.150000
Total energy: -442.730520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.730520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.961753 (E_RNA)
where:
Base-Base interactions energy: -319.560
where: short stacking energy: -122.813
Base-Backbone interact. energy: 2.718
local terms energy: -130.119744
where:
bonds (distance) C4'-P energy: -26.229
bonds (distance) P-C4' energy: -23.577
flat angles C4'-P-C4' energy: -24.570
flat angles P-C4'-P energy: -20.710
tors. eta vs tors. theta energy: -35.034
Dist. restrs. and SS energy: 4.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 21
Temperature: 1.200000
Total energy: -414.698334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.698334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.620923 (E_RNA)
where:
Base-Base interactions energy: -297.284
where: short stacking energy: -120.544
Base-Backbone interact. energy: -0.010
local terms energy: -123.327023
where:
bonds (distance) C4'-P energy: -16.067
bonds (distance) P-C4' energy: -27.641
flat angles C4'-P-C4' energy: -31.117
flat angles P-C4'-P energy: -20.062
tors. eta vs tors. theta energy: -28.440
Dist. restrs. and SS energy: 5.923 (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: 7
=====================================
Write number: 21
Temperature: 1.250000
Total energy: -370.058101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.058101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.915410 (E_RNA)
where:
Base-Base interactions energy: -274.650
where: short stacking energy: -99.534
Base-Backbone interact. energy: -0.507
local terms energy: -106.758571
where:
bonds (distance) C4'-P energy: -11.019
bonds (distance) P-C4' energy: -24.320
flat angles C4'-P-C4' energy: -23.856
flat angles P-C4'-P energy: -24.253
tors. eta vs tors. theta energy: -23.310
Dist. restrs. and SS energy: 11.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 21
Temperature: 1.300000
Total energy: -267.184991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.184991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.034410 (E_RNA)
where:
Base-Base interactions energy: -211.877
where: short stacking energy: -74.586
Base-Backbone interact. energy: -1.283
local terms energy: -75.784590
where:
bonds (distance) C4'-P energy: -20.259
bonds (distance) P-C4' energy: -20.859
flat angles C4'-P-C4' energy: -4.656
flat angles P-C4'-P energy: -11.070
tors. eta vs tors. theta energy: -18.940
Dist. restrs. and SS energy: 20.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 21
Temperature: 1.350000
Total energy: -308.883809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.883809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.910394 (E_RNA)
where:
Base-Base interactions energy: -229.713
where: short stacking energy: -79.901
Base-Backbone interact. energy: 3.069
local terms energy: -91.266210
where:
bonds (distance) C4'-P energy: -14.948
bonds (distance) P-C4' energy: -23.464
flat angles C4'-P-C4' energy: -15.366
flat angles P-C4'-P energy: -18.769
tors. eta vs tors. theta energy: -18.720
Dist. restrs. and SS energy: 9.027 (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: 6
=====================================
Write number: 22
Temperature: 0.900000
Total energy: -560.627613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.627613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.897051 (E_RNA)
where:
Base-Base interactions energy: -397.577
where: short stacking energy: -158.713
Base-Backbone interact. energy: -0.001
local terms energy: -164.319306
where:
bonds (distance) C4'-P energy: -26.671
bonds (distance) P-C4' energy: -32.070
flat angles C4'-P-C4' energy: -30.720
flat angles P-C4'-P energy: -25.217
tors. eta vs tors. theta energy: -49.641
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: 2, replica: 1
=====================================
Write number: 22
Temperature: 0.950000
Total energy: -534.624274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.624274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.818009 (E_RNA)
where:
Base-Base interactions energy: -370.630
where: short stacking energy: -147.747
Base-Backbone interact. energy: -0.584
local terms energy: -163.604009
where:
bonds (distance) C4'-P energy: -21.649
bonds (distance) P-C4' energy: -32.073
flat angles C4'-P-C4' energy: -35.133
flat angles P-C4'-P energy: -27.476
tors. eta vs tors. theta energy: -47.273
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 22
Temperature: 1.000000
Total energy: -492.208300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.208300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.914948 (E_RNA)
where:
Base-Base interactions energy: -347.615
where: short stacking energy: -131.352
Base-Backbone interact. energy: -0.240
local terms energy: -145.059603
where:
bonds (distance) C4'-P energy: -21.655
bonds (distance) P-C4' energy: -26.831
flat angles C4'-P-C4' energy: -30.134
flat angles P-C4'-P energy: -21.638
tors. eta vs tors. theta energy: -44.802
Dist. restrs. and SS energy: 0.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 22
Temperature: 1.050000
Total energy: -480.027858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.027858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.025834 (E_RNA)
where:
Base-Base interactions energy: -347.981
where: short stacking energy: -125.211
Base-Backbone interact. energy: -0.164
local terms energy: -132.881220
where:
bonds (distance) C4'-P energy: -32.230
bonds (distance) P-C4' energy: -27.864
flat angles C4'-P-C4' energy: -15.944
flat angles P-C4'-P energy: -19.742
tors. eta vs tors. theta energy: -37.102
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: 3
=====================================
Write number: 22
Temperature: 1.100000
Total energy: -494.253761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.253761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.371950 (E_RNA)
where:
Base-Base interactions energy: -355.152
where: short stacking energy: -139.882
Base-Backbone interact. energy: -0.062
local terms energy: -139.196276
where:
bonds (distance) C4'-P energy: -29.392
bonds (distance) P-C4' energy: -23.976
flat angles C4'-P-C4' energy: -24.854
flat angles P-C4'-P energy: -19.437
tors. eta vs tors. theta energy: -41.537
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 22
Temperature: 1.150000
Total energy: -436.366961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.366961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.198839 (E_RNA)
where:
Base-Base interactions energy: -318.940
where: short stacking energy: -119.469
Base-Backbone interact. energy: -0.249
local terms energy: -121.010618
where:
bonds (distance) C4'-P energy: -23.096
bonds (distance) P-C4' energy: -27.250
flat angles C4'-P-C4' energy: -20.739
flat angles P-C4'-P energy: -17.693
tors. eta vs tors. theta energy: -32.233
Dist. restrs. and SS energy: 3.832 (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: 9
=====================================
Write number: 22
Temperature: 1.200000
Total energy: -424.837281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.837281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.697004 (E_RNA)
where:
Base-Base interactions energy: -309.190
where: short stacking energy: -124.160
Base-Backbone interact. energy: -0.363
local terms energy: -118.143698
where:
bonds (distance) C4'-P energy: -25.271
bonds (distance) P-C4' energy: -22.757
flat angles C4'-P-C4' energy: -25.636
flat angles P-C4'-P energy: -11.549
tors. eta vs tors. theta energy: -32.930
Dist. restrs. and SS energy: 2.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 22
Temperature: 1.250000
Total energy: -388.026346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.026346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.841443 (E_RNA)
where:
Base-Base interactions energy: -287.523
where: short stacking energy: -101.886
Base-Backbone interact. energy: -0.214
local terms energy: -105.104095
where:
bonds (distance) C4'-P energy: -21.459
bonds (distance) P-C4' energy: -7.547
flat angles C4'-P-C4' energy: -30.672
flat angles P-C4'-P energy: -14.808
tors. eta vs tors. theta energy: -30.619
Dist. restrs. and SS energy: 4.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 22
Temperature: 1.300000
Total energy: -302.991087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.991087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.502952 (E_RNA)
where:
Base-Base interactions energy: -218.959
where: short stacking energy: -82.749
Base-Backbone interact. energy: -0.305
local terms energy: -105.238674
where:
bonds (distance) C4'-P energy: -24.127
bonds (distance) P-C4' energy: -18.483
flat angles C4'-P-C4' energy: -27.048
flat angles P-C4'-P energy: -10.985
tors. eta vs tors. theta energy: -24.595
Dist. restrs. and SS energy: 21.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 22
Temperature: 1.350000
Total energy: -296.070443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.070443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.914551 (E_RNA)
where:
Base-Base interactions energy: -221.087
where: short stacking energy: -79.180
Base-Backbone interact. energy: -1.325
local terms energy: -85.510368
where:
bonds (distance) C4'-P energy: -24.242
bonds (distance) P-C4' energy: -27.706
flat angles C4'-P-C4' energy: -8.645
flat angles P-C4'-P energy: -10.808
tors. eta vs tors. theta energy: -14.109
Dist. restrs. and SS energy: 11.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 23
Temperature: 0.900000
Total energy: -547.215182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.215182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.273916 (E_RNA)
where:
Base-Base interactions energy: -388.985
where: short stacking energy: -156.734
Base-Backbone interact. energy: -0.315
local terms energy: -158.833514
where:
bonds (distance) C4'-P energy: -29.144
bonds (distance) P-C4' energy: -22.365
flat angles C4'-P-C4' energy: -31.523
flat angles P-C4'-P energy: -27.246
tors. eta vs tors. theta energy: -48.555
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 23
Temperature: 0.950000
Total energy: -512.780203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.780203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.497787 (E_RNA)
where:
Base-Base interactions energy: -354.515
where: short stacking energy: -140.800
Base-Backbone interact. energy: -0.165
local terms energy: -158.817714
where:
bonds (distance) C4'-P energy: -26.071
bonds (distance) P-C4' energy: -33.983
flat angles C4'-P-C4' energy: -27.517
flat angles P-C4'-P energy: -25.989
tors. eta vs tors. theta energy: -45.257
Dist. restrs. and SS energy: 0.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 23
Temperature: 1.000000
Total energy: -542.245925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.245925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.808684 (E_RNA)
where:
Base-Base interactions energy: -385.726
where: short stacking energy: -153.328
Base-Backbone interact. energy: -0.006
local terms energy: -157.077235
where:
bonds (distance) C4'-P energy: -31.360
bonds (distance) P-C4' energy: -26.167
flat angles C4'-P-C4' energy: -27.650
flat angles P-C4'-P energy: -24.050
tors. eta vs tors. theta energy: -47.850
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 23
Temperature: 1.050000
Total energy: -510.688594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.688594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.103980 (E_RNA)
where:
Base-Base interactions energy: -363.486
where: short stacking energy: -139.259
Base-Backbone interact. energy: -0.139
local terms energy: -148.312399
where:
bonds (distance) C4'-P energy: -27.456
bonds (distance) P-C4' energy: -25.764
flat angles C4'-P-C4' energy: -29.037
flat angles P-C4'-P energy: -17.975
tors. eta vs tors. theta energy: -48.080
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 23
Temperature: 1.100000
Total energy: -467.835354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.835354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.464387 (E_RNA)
where:
Base-Base interactions energy: -347.810
where: short stacking energy: -125.776
Base-Backbone interact. energy: -0.189
local terms energy: -120.465381
where:
bonds (distance) C4'-P energy: -28.437
bonds (distance) P-C4' energy: -23.346
flat angles C4'-P-C4' energy: -19.092
flat angles P-C4'-P energy: -14.952
tors. eta vs tors. theta energy: -34.638
Dist. restrs. and SS energy: 0.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 23
Temperature: 1.150000
Total energy: -453.788115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.788115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.334604 (E_RNA)
where:
Base-Base interactions energy: -328.328
where: short stacking energy: -123.824
Base-Backbone interact. energy: -0.248
local terms energy: -125.757751
where:
bonds (distance) C4'-P energy: -18.965
bonds (distance) P-C4' energy: -27.404
flat angles C4'-P-C4' energy: -31.724
flat angles P-C4'-P energy: -12.679
tors. eta vs tors. theta energy: -34.986
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: 7, replica: 5
=====================================
Write number: 23
Temperature: 1.200000
Total energy: -452.792346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.792346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.150029 (E_RNA)
where:
Base-Base interactions energy: -322.103
where: short stacking energy: -117.350
Base-Backbone interact. energy: 4.736
local terms energy: -136.782647
where:
bonds (distance) C4'-P energy: -21.620
bonds (distance) P-C4' energy: -28.198
flat angles C4'-P-C4' energy: -31.155
flat angles P-C4'-P energy: -21.724
tors. eta vs tors. theta energy: -34.086
Dist. restrs. and SS energy: 1.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 23
Temperature: 1.250000
Total energy: -397.651877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.651877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.719055 (E_RNA)
where:
Base-Base interactions energy: -285.739
where: short stacking energy: -103.878
Base-Backbone interact. energy: -0.808
local terms energy: -118.171823
where:
bonds (distance) C4'-P energy: -26.672
bonds (distance) P-C4' energy: -25.913
flat angles C4'-P-C4' energy: -19.342
flat angles P-C4'-P energy: -14.489
tors. eta vs tors. theta energy: -31.755
Dist. restrs. and SS energy: 7.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 23
Temperature: 1.300000
Total energy: -296.900681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.900681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.567615 (E_RNA)
where:
Base-Base interactions energy: -205.788
where: short stacking energy: -72.225
Base-Backbone interact. energy: 1.813
local terms energy: -108.592525
where:
bonds (distance) C4'-P energy: -24.905
bonds (distance) P-C4' energy: -24.638
flat angles C4'-P-C4' energy: -21.525
flat angles P-C4'-P energy: -16.719
tors. eta vs tors. theta energy: -20.807
Dist. restrs. and SS energy: 15.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 23
Temperature: 1.350000
Total energy: -288.491886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.491886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.245682 (E_RNA)
where:
Base-Base interactions energy: -215.123
where: short stacking energy: -78.176
Base-Backbone interact. energy: 0.572
local terms energy: -92.694563
where:
bonds (distance) C4'-P energy: -17.251
bonds (distance) P-C4' energy: -19.688
flat angles C4'-P-C4' energy: -21.130
flat angles P-C4'-P energy: -17.874
tors. eta vs tors. theta energy: -16.751
Dist. restrs. and SS energy: 18.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 24
Temperature: 0.900000
Total energy: -546.187188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.187188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.594712 (E_RNA)
where:
Base-Base interactions energy: -388.672
where: short stacking energy: -145.165
Base-Backbone interact. energy: -0.263
local terms energy: -157.659469
where:
bonds (distance) C4'-P energy: -24.271
bonds (distance) P-C4' energy: -33.373
flat angles C4'-P-C4' energy: -30.779
flat angles P-C4'-P energy: -22.006
tors. eta vs tors. theta energy: -47.231
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 24
Temperature: 0.950000
Total energy: -509.140700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.140700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.537512 (E_RNA)
where:
Base-Base interactions energy: -369.372
where: short stacking energy: -140.243
Base-Backbone interact. energy: -0.826
local terms energy: -140.510119
where:
bonds (distance) C4'-P energy: -23.559
bonds (distance) P-C4' energy: -26.650
flat angles C4'-P-C4' energy: -25.621
flat angles P-C4'-P energy: -21.756
tors. eta vs tors. theta energy: -42.925
Dist. restrs. and SS energy: 1.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 24
Temperature: 1.000000
Total energy: -520.434993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.434993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.579120 (E_RNA)
where:
Base-Base interactions energy: -369.064
where: short stacking energy: -143.672
Base-Backbone interact. energy: -0.329
local terms energy: -151.186206
where:
bonds (distance) C4'-P energy: -28.483
bonds (distance) P-C4' energy: -26.355
flat angles C4'-P-C4' energy: -33.282
flat angles P-C4'-P energy: -17.479
tors. eta vs tors. theta energy: -45.588
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 24
Temperature: 1.050000
Total energy: -531.089649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.089649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.239810 (E_RNA)
where:
Base-Base interactions energy: -386.693
where: short stacking energy: -156.464
Base-Backbone interact. energy: -0.004
local terms energy: -144.542286
where:
bonds (distance) C4'-P energy: -25.522
bonds (distance) P-C4' energy: -23.032
flat angles C4'-P-C4' energy: -24.076
flat angles P-C4'-P energy: -24.463
tors. eta vs tors. theta energy: -47.449
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 24
Temperature: 1.100000
Total energy: -471.416671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.416671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.018088 (E_RNA)
where:
Base-Base interactions energy: -344.814
where: short stacking energy: -125.537
Base-Backbone interact. energy: -0.103
local terms energy: -127.553909
where:
bonds (distance) C4'-P energy: -25.626
bonds (distance) P-C4' energy: -25.377
flat angles C4'-P-C4' energy: -21.724
flat angles P-C4'-P energy: -17.584
tors. eta vs tors. theta energy: -37.242
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 24
Temperature: 1.150000
Total energy: -452.324439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.324439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.313559 (E_RNA)
where:
Base-Base interactions energy: -330.700
where: short stacking energy: -123.921
Base-Backbone interact. energy: -0.167
local terms energy: -123.446733
where:
bonds (distance) C4'-P energy: -20.255
bonds (distance) P-C4' energy: -25.916
flat angles C4'-P-C4' energy: -25.155
flat angles P-C4'-P energy: -19.033
tors. eta vs tors. theta energy: -33.087
Dist. restrs. and SS energy: 1.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 24
Temperature: 1.200000
Total energy: -466.065778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.065778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.145435 (E_RNA)
where:
Base-Base interactions energy: -336.098
where: short stacking energy: -127.167
Base-Backbone interact. energy: 3.878
local terms energy: -135.924867
where:
bonds (distance) C4'-P energy: -26.610
bonds (distance) P-C4' energy: -20.009
flat angles C4'-P-C4' energy: -32.397
flat angles P-C4'-P energy: -22.070
tors. eta vs tors. theta energy: -34.839
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: 7
=====================================
Write number: 24
Temperature: 1.250000
Total energy: -391.393780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.393780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.404913 (E_RNA)
where:
Base-Base interactions energy: -283.472
where: short stacking energy: -102.178
Base-Backbone interact. energy: 1.247
local terms energy: -115.231368
where:
bonds (distance) C4'-P energy: -20.363
bonds (distance) P-C4' energy: -27.012
flat angles C4'-P-C4' energy: -24.074
flat angles P-C4'-P energy: -17.177
tors. eta vs tors. theta energy: -26.605
Dist. restrs. and SS energy: 6.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 24
Temperature: 1.300000
Total energy: -327.446514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.446514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.315632 (E_RNA)
where:
Base-Base interactions energy: -234.229
where: short stacking energy: -84.865
Base-Backbone interact. energy: -1.745
local terms energy: -108.341735
where:
bonds (distance) C4'-P energy: -26.066
bonds (distance) P-C4' energy: -23.699
flat angles C4'-P-C4' energy: -24.976
flat angles P-C4'-P energy: -12.570
tors. eta vs tors. theta energy: -21.032
Dist. restrs. and SS energy: 16.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 24
Temperature: 1.350000
Total energy: -263.634060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.634060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.514312 (E_RNA)
where:
Base-Base interactions energy: -185.140
where: short stacking energy: -60.381
Base-Backbone interact. energy: -0.124
local terms energy: -97.190406
where:
bonds (distance) C4'-P energy: -13.862
bonds (distance) P-C4' energy: -31.034
flat angles C4'-P-C4' energy: -22.518
flat angles P-C4'-P energy: -16.100
tors. eta vs tors. theta energy: -13.676
Dist. restrs. and SS energy: 17.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.940 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 25
Temperature: 0.900000
Total energy: -546.388353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.388353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.679318 (E_RNA)
where:
Base-Base interactions energy: -386.797
where: short stacking energy: -153.322
Base-Backbone interact. energy: -0.003
local terms energy: -159.879203
where:
bonds (distance) C4'-P energy: -27.738
bonds (distance) P-C4' energy: -27.565
flat angles C4'-P-C4' energy: -29.928
flat angles P-C4'-P energy: -23.407
tors. eta vs tors. theta energy: -51.241
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 25
Temperature: 0.950000
Total energy: -501.590367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.590367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.356206 (E_RNA)
where:
Base-Base interactions energy: -362.739
where: short stacking energy: -140.644
Base-Backbone interact. energy: -0.048
local terms energy: -140.569412
where:
bonds (distance) C4'-P energy: -28.828
bonds (distance) P-C4' energy: -26.437
flat angles C4'-P-C4' energy: -25.110
flat angles P-C4'-P energy: -14.990
tors. eta vs tors. theta energy: -45.204
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: 3, replica: 3
=====================================
Write number: 25
Temperature: 1.000000
Total energy: -522.846469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.846469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.306225 (E_RNA)
where:
Base-Base interactions energy: -361.142
where: short stacking energy: -142.910
Base-Backbone interact. energy: -0.114
local terms energy: -162.050822
where:
bonds (distance) C4'-P energy: -27.887
bonds (distance) P-C4' energy: -29.655
flat angles C4'-P-C4' energy: -33.421
flat angles P-C4'-P energy: -22.719
tors. eta vs tors. theta energy: -48.369
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 25
Temperature: 1.050000
Total energy: -496.852143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.852143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.226650 (E_RNA)
where:
Base-Base interactions energy: -361.948
where: short stacking energy: -131.910
Base-Backbone interact. energy: 1.144
local terms energy: -137.596259
where:
bonds (distance) C4'-P energy: -26.008
bonds (distance) P-C4' energy: -25.147
flat angles C4'-P-C4' energy: -31.719
flat angles P-C4'-P energy: -13.471
tors. eta vs tors. theta energy: -41.251
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.174 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 25
Temperature: 1.100000
Total energy: -512.118657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.118657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.276054 (E_RNA)
where:
Base-Base interactions energy: -366.752
where: short stacking energy: -142.597
Base-Backbone interact. energy: -0.011
local terms energy: -145.513221
where:
bonds (distance) C4'-P energy: -26.768
bonds (distance) P-C4' energy: -22.442
flat angles C4'-P-C4' energy: -28.255
flat angles P-C4'-P energy: -21.140
tors. eta vs tors. theta energy: -46.909
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: 5
=====================================
Write number: 25
Temperature: 1.150000
Total energy: -452.425276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.425276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.893323 (E_RNA)
where:
Base-Base interactions energy: -318.656
where: short stacking energy: -113.959
Base-Backbone interact. energy: -0.339
local terms energy: -133.897916
where:
bonds (distance) C4'-P energy: -26.800
bonds (distance) P-C4' energy: -24.762
flat angles C4'-P-C4' energy: -28.337
flat angles P-C4'-P energy: -18.833
tors. eta vs tors. theta energy: -35.165
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: 8
=====================================
Write number: 25
Temperature: 1.200000
Total energy: -445.105620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.105620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.017618 (E_RNA)
where:
Base-Base interactions energy: -324.146
where: short stacking energy: -112.416
Base-Backbone interact. energy: -0.226
local terms energy: -122.644982
where:
bonds (distance) C4'-P energy: -18.719
bonds (distance) P-C4' energy: -25.262
flat angles C4'-P-C4' energy: -22.674
flat angles P-C4'-P energy: -21.726
tors. eta vs tors. theta energy: -34.263
Dist. restrs. and SS energy: 1.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 25
Temperature: 1.250000
Total energy: -388.556291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.556291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.374025 (E_RNA)
where:
Base-Base interactions energy: -282.580
where: short stacking energy: -109.475
Base-Backbone interact. energy: -0.408
local terms energy: -115.426417
where:
bonds (distance) C4'-P energy: -20.361
bonds (distance) P-C4' energy: -27.595
flat angles C4'-P-C4' energy: -20.637
flat angles P-C4'-P energy: -15.611
tors. eta vs tors. theta energy: -31.223
Dist. restrs. and SS energy: 9.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 25
Temperature: 1.300000
Total energy: -344.481038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.481038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.830414 (E_RNA)
where:
Base-Base interactions energy: -249.721
where: short stacking energy: -84.633
Base-Backbone interact. energy: -0.038
local terms energy: -111.399773
where:
bonds (distance) C4'-P energy: -25.007
bonds (distance) P-C4' energy: -24.908
flat angles C4'-P-C4' energy: -24.087
flat angles P-C4'-P energy: -15.152
tors. eta vs tors. theta energy: -22.247
Dist. restrs. and SS energy: 15.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.328 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 25
Temperature: 1.350000
Total energy: -271.563877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.563877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.443163 (E_RNA)
where:
Base-Base interactions energy: -184.756
where: short stacking energy: -68.063
Base-Backbone interact. energy: 0.203
local terms energy: -113.890117
where:
bonds (distance) C4'-P energy: -26.280
bonds (distance) P-C4' energy: -20.675
flat angles C4'-P-C4' energy: -29.098
flat angles P-C4'-P energy: -15.121
tors. eta vs tors. theta energy: -22.717
Dist. restrs. and SS energy: 26.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 26
Temperature: 0.900000
Total energy: -557.931077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.931077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.534175 (E_RNA)
where:
Base-Base interactions energy: -395.717
where: short stacking energy: -155.552
Base-Backbone interact. energy: -0.043
local terms energy: -162.774434
where:
bonds (distance) C4'-P energy: -26.140
bonds (distance) P-C4' energy: -30.134
flat angles C4'-P-C4' energy: -30.123
flat angles P-C4'-P energy: -26.295
tors. eta vs tors. theta energy: -50.083
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 26
Temperature: 0.950000
Total energy: -502.438018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.438018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.048097 (E_RNA)
where:
Base-Base interactions energy: -348.744
where: short stacking energy: -133.683
Base-Backbone interact. energy: -0.128
local terms energy: -156.176067
where:
bonds (distance) C4'-P energy: -26.335
bonds (distance) P-C4' energy: -31.166
flat angles C4'-P-C4' energy: -28.753
flat angles P-C4'-P energy: -26.589
tors. eta vs tors. theta energy: -43.333
Dist. restrs. and SS energy: 2.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 26
Temperature: 1.000000
Total energy: -540.239989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.239989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.865901 (E_RNA)
where:
Base-Base interactions energy: -387.260
where: short stacking energy: -152.517
Base-Backbone interact. energy: -0.009
local terms energy: -155.604100
where:
bonds (distance) C4'-P energy: -26.786
bonds (distance) P-C4' energy: -28.104
flat angles C4'-P-C4' energy: -30.600
flat angles P-C4'-P energy: -19.426
tors. eta vs tors. theta energy: -50.687
Dist. restrs. and SS energy: 0.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.007 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 26
Temperature: 1.050000
Total energy: -507.056122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.056122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.185175 (E_RNA)
where:
Base-Base interactions energy: -370.257
where: short stacking energy: -131.866
Base-Backbone interact. energy: 3.019
local terms energy: -141.563906
where:
bonds (distance) C4'-P energy: -22.146
bonds (distance) P-C4' energy: -25.085
flat angles C4'-P-C4' energy: -29.895
flat angles P-C4'-P energy: -23.677
tors. eta vs tors. theta energy: -40.761
Dist. restrs. and SS energy: 1.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 26
Temperature: 1.100000
Total energy: -511.084118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.084118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.369083 (E_RNA)
where:
Base-Base interactions energy: -362.481
where: short stacking energy: -143.217
Base-Backbone interact. energy: -0.021
local terms energy: -148.867808
where:
bonds (distance) C4'-P energy: -30.305
bonds (distance) P-C4' energy: -25.786
flat angles C4'-P-C4' energy: -29.300
flat angles P-C4'-P energy: -17.564
tors. eta vs tors. theta energy: -45.913
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: 5
=====================================
Write number: 26
Temperature: 1.150000
Total energy: -464.436170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.436170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.257141 (E_RNA)
where:
Base-Base interactions energy: -332.834
where: short stacking energy: -127.682
Base-Backbone interact. energy: -0.040
local terms energy: -133.383567
where:
bonds (distance) C4'-P energy: -16.386
bonds (distance) P-C4' energy: -25.306
flat angles C4'-P-C4' energy: -32.148
flat angles P-C4'-P energy: -23.341
tors. eta vs tors. theta energy: -36.202
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: 7, replica: 8
=====================================
Write number: 26
Temperature: 1.200000
Total energy: -445.742890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.742890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.940426 (E_RNA)
where:
Base-Base interactions energy: -323.191
where: short stacking energy: -113.795
Base-Backbone interact. energy: 0.610
local terms energy: -124.359477
where:
bonds (distance) C4'-P energy: -24.298
bonds (distance) P-C4' energy: -22.057
flat angles C4'-P-C4' energy: -23.529
flat angles P-C4'-P energy: -21.572
tors. eta vs tors. theta energy: -32.904
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: 8, replica: 7
=====================================
Write number: 26
Temperature: 1.250000
Total energy: -397.635016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.635016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.130041 (E_RNA)
where:
Base-Base interactions energy: -275.577
where: short stacking energy: -109.214
Base-Backbone interact. energy: -0.330
local terms energy: -127.222393
where:
bonds (distance) C4'-P energy: -26.486
bonds (distance) P-C4' energy: -21.193
flat angles C4'-P-C4' energy: -22.920
flat angles P-C4'-P energy: -20.912
tors. eta vs tors. theta energy: -35.711
Dist. restrs. and SS energy: 5.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 26
Temperature: 1.300000
Total energy: -371.101131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.101131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.245563 (E_RNA)
where:
Base-Base interactions energy: -274.026
where: short stacking energy: -99.211
Base-Backbone interact. energy: -0.801
local terms energy: -109.957154
where:
bonds (distance) C4'-P energy: -20.950
bonds (distance) P-C4' energy: -21.525
flat angles C4'-P-C4' energy: -23.932
flat angles P-C4'-P energy: -16.911
tors. eta vs tors. theta energy: -26.639
Dist. restrs. and SS energy: 13.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 26
Temperature: 1.350000
Total energy: -290.821187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.821187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.039752 (E_RNA)
where:
Base-Base interactions energy: -206.081
where: short stacking energy: -82.577
Base-Backbone interact. energy: 0.766
local terms energy: -97.236617
where:
bonds (distance) C4'-P energy: -16.904
bonds (distance) P-C4' energy: -18.535
flat angles C4'-P-C4' energy: -19.264
flat angles P-C4'-P energy: -19.256
tors. eta vs tors. theta energy: -23.277
Dist. restrs. and SS energy: 10.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.512 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 27
Temperature: 0.900000
Total energy: -549.072537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.072537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.588627 (E_RNA)
where:
Base-Base interactions energy: -385.049
where: short stacking energy: -151.204
Base-Backbone interact. energy: -0.001
local terms energy: -164.538971
where:
bonds (distance) C4'-P energy: -26.188
bonds (distance) P-C4' energy: -29.772
flat angles C4'-P-C4' energy: -33.472
flat angles P-C4'-P energy: -25.298
tors. eta vs tors. theta energy: -49.809
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: 2, replica: 3
=====================================
Write number: 27
Temperature: 0.950000
Total energy: -540.048737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.048737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.106479 (E_RNA)
where:
Base-Base interactions energy: -383.471
where: short stacking energy: -147.100
Base-Backbone interact. energy: -0.006
local terms energy: -157.976387
where:
bonds (distance) C4'-P energy: -26.470
bonds (distance) P-C4' energy: -28.620
flat angles C4'-P-C4' energy: -31.614
flat angles P-C4'-P energy: -23.369
tors. eta vs tors. theta energy: -47.904
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.347 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 27
Temperature: 1.000000
Total energy: -492.150427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.150427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.479903 (E_RNA)
where:
Base-Base interactions energy: -337.296
where: short stacking energy: -130.966
Base-Backbone interact. energy: -0.916
local terms energy: -157.268042
where:
bonds (distance) C4'-P energy: -29.334
bonds (distance) P-C4' energy: -32.627
flat angles C4'-P-C4' energy: -30.293
flat angles P-C4'-P energy: -22.320
tors. eta vs tors. theta energy: -42.694
Dist. restrs. and SS energy: 3.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 27
Temperature: 1.050000
Total energy: -536.769373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.769373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.880500 (E_RNA)
where:
Base-Base interactions energy: -376.368
where: short stacking energy: -145.238
Base-Backbone interact. energy: -0.122
local terms energy: -160.390471
where:
bonds (distance) C4'-P energy: -26.619
bonds (distance) P-C4' energy: -30.557
flat angles C4'-P-C4' energy: -31.709
flat angles P-C4'-P energy: -23.404
tors. eta vs tors. theta energy: -48.101
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 27
Temperature: 1.100000
Total energy: -503.810799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.810799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.134277 (E_RNA)
where:
Base-Base interactions energy: -364.703
where: short stacking energy: -128.322
Base-Backbone interact. energy: 0.193
local terms energy: -139.624870
where:
bonds (distance) C4'-P energy: -22.127
bonds (distance) P-C4' energy: -30.203
flat angles C4'-P-C4' energy: -29.976
flat angles P-C4'-P energy: -17.756
tors. eta vs tors. theta energy: -39.562
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 27
Temperature: 1.150000
Total energy: -471.794273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.794273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.532128 (E_RNA)
where:
Base-Base interactions energy: -344.602
where: short stacking energy: -129.795
Base-Backbone interact. energy: 0.669
local terms energy: -128.598250
where:
bonds (distance) C4'-P energy: -16.487
bonds (distance) P-C4' energy: -24.084
flat angles C4'-P-C4' energy: -26.678
flat angles P-C4'-P energy: -22.634
tors. eta vs tors. theta energy: -38.716
Dist. restrs. and SS energy: 0.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 27
Temperature: 1.200000
Total energy: -438.596166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.596166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.867281 (E_RNA)
where:
Base-Base interactions energy: -324.805
where: short stacking energy: -121.257
Base-Backbone interact. energy: -0.234
local terms energy: -114.827608
where:
bonds (distance) C4'-P energy: -16.034
bonds (distance) P-C4' energy: -25.432
flat angles C4'-P-C4' energy: -17.070
flat angles P-C4'-P energy: -23.367
tors. eta vs tors. theta energy: -32.925
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: 8, replica: 2
=====================================
Write number: 27
Temperature: 1.250000
Total energy: -363.127543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.127543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.628896 (E_RNA)
where:
Base-Base interactions energy: -263.159
where: short stacking energy: -87.920
Base-Backbone interact. energy: 0.905
local terms energy: -107.792843
where:
bonds (distance) C4'-P energy: -18.821
bonds (distance) P-C4' energy: -30.236
flat angles C4'-P-C4' energy: -19.093
flat angles P-C4'-P energy: -12.692
tors. eta vs tors. theta energy: -26.950
Dist. restrs. and SS energy: 6.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 27
Temperature: 1.300000
Total energy: -366.442762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.442762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.366350 (E_RNA)
where:
Base-Base interactions energy: -263.476
where: short stacking energy: -101.071
Base-Backbone interact. energy: -0.065
local terms energy: -110.825240
where:
bonds (distance) C4'-P energy: -16.728
bonds (distance) P-C4' energy: -29.904
flat angles C4'-P-C4' energy: -24.308
flat angles P-C4'-P energy: -12.584
tors. eta vs tors. theta energy: -27.302
Dist. restrs. and SS energy: 7.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 27
Temperature: 1.350000
Total energy: -346.999655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.999655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.983788 (E_RNA)
where:
Base-Base interactions energy: -254.824
where: short stacking energy: -88.174
Base-Backbone interact. energy: 6.853
local terms energy: -105.013261
where:
bonds (distance) C4'-P energy: -16.181
bonds (distance) P-C4' energy: -24.082
flat angles C4'-P-C4' energy: -27.563
flat angles P-C4'-P energy: -10.978
tors. eta vs tors. theta energy: -26.210
Dist. restrs. and SS energy: 5.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 28
Temperature: 0.900000
Total energy: -545.824979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.824979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.314992 (E_RNA)
where:
Base-Base interactions energy: -382.633
where: short stacking energy: -150.286
Base-Backbone interact. energy: -0.002
local terms energy: -163.680265
where:
bonds (distance) C4'-P energy: -25.906
bonds (distance) P-C4' energy: -27.677
flat angles C4'-P-C4' energy: -35.671
flat angles P-C4'-P energy: -25.029
tors. eta vs tors. theta energy: -49.398
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 28
Temperature: 0.950000
Total energy: -534.164157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.164157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.059351 (E_RNA)
where:
Base-Base interactions energy: -383.176
where: short stacking energy: -144.637
Base-Backbone interact. energy: -0.039
local terms energy: -156.531416
where:
bonds (distance) C4'-P energy: -26.737
bonds (distance) P-C4' energy: -22.970
flat angles C4'-P-C4' energy: -32.955
flat angles P-C4'-P energy: -26.261
tors. eta vs tors. theta energy: -47.609
Dist. restrs. and SS energy: 0.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.687 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 28
Temperature: 1.000000
Total energy: -485.923199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.923199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.520248 (E_RNA)
where:
Base-Base interactions energy: -353.630
where: short stacking energy: -128.642
Base-Backbone interact. energy: -0.225
local terms energy: -133.665241
where:
bonds (distance) C4'-P energy: -20.566
bonds (distance) P-C4' energy: -24.547
flat angles C4'-P-C4' energy: -27.047
flat angles P-C4'-P energy: -21.645
tors. eta vs tors. theta energy: -39.861
Dist. restrs. and SS energy: 1.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 28
Temperature: 1.050000
Total energy: -528.004873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.004873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.311715 (E_RNA)
where:
Base-Base interactions energy: -375.261
where: short stacking energy: -148.222
Base-Backbone interact. energy: -0.001
local terms energy: -153.451056
where:
bonds (distance) C4'-P energy: -32.274
bonds (distance) P-C4' energy: -19.495
flat angles C4'-P-C4' energy: -30.892
flat angles P-C4'-P energy: -23.020
tors. eta vs tors. theta energy: -47.771
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 28
Temperature: 1.100000
Total energy: -494.207391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.207391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.900521 (E_RNA)
where:
Base-Base interactions energy: -354.638
where: short stacking energy: -130.192
Base-Backbone interact. energy: 1.484
local terms energy: -142.832192
where:
bonds (distance) C4'-P energy: -27.423
bonds (distance) P-C4' energy: -28.785
flat angles C4'-P-C4' energy: -28.283
flat angles P-C4'-P energy: -17.136
tors. eta vs tors. theta energy: -41.206
Dist. restrs. and SS energy: 0.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.086 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 28
Temperature: 1.150000
Total energy: -463.261308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.261308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.741165 (E_RNA)
where:
Base-Base interactions energy: -334.533
where: short stacking energy: -123.387
Base-Backbone interact. energy: -0.304
local terms energy: -128.904599
where:
bonds (distance) C4'-P energy: -25.352
bonds (distance) P-C4' energy: -21.456
flat angles C4'-P-C4' energy: -28.312
flat angles P-C4'-P energy: -22.654
tors. eta vs tors. theta energy: -31.130
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 28
Temperature: 1.200000
Total energy: -452.322388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.322388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.076192 (E_RNA)
where:
Base-Base interactions energy: -318.706
where: short stacking energy: -119.321
Base-Backbone interact. energy: -0.056
local terms energy: -134.314656
where:
bonds (distance) C4'-P energy: -28.495
bonds (distance) P-C4' energy: -26.356
flat angles C4'-P-C4' energy: -27.329
flat angles P-C4'-P energy: -20.685
tors. eta vs tors. theta energy: -31.451
Dist. restrs. and SS energy: 0.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 28
Temperature: 1.250000
Total energy: -378.523838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.523838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.729879 (E_RNA)
where:
Base-Base interactions energy: -280.079
where: short stacking energy: -97.747
Base-Backbone interact. energy: -1.130
local terms energy: -104.666115
where:
bonds (distance) C4'-P energy: -24.482
bonds (distance) P-C4' energy: -17.970
flat angles C4'-P-C4' energy: -20.200
flat angles P-C4'-P energy: -11.512
tors. eta vs tors. theta energy: -30.502
Dist. restrs. and SS energy: 7.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 28
Temperature: 1.300000
Total energy: -390.465173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.465173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.622839 (E_RNA)
where:
Base-Base interactions energy: -283.090
where: short stacking energy: -93.845
Base-Backbone interact. energy: -0.019
local terms energy: -109.513662
where:
bonds (distance) C4'-P energy: -25.666
bonds (distance) P-C4' energy: -18.996
flat angles C4'-P-C4' energy: -22.489
flat angles P-C4'-P energy: -14.873
tors. eta vs tors. theta energy: -27.490
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: 10, replica: 4
=====================================
Write number: 28
Temperature: 1.350000
Total energy: -366.008488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.008488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.026519 (E_RNA)
where:
Base-Base interactions energy: -278.454
where: short stacking energy: -78.451
Base-Backbone interact. energy: 2.348
local terms energy: -91.028628
where:
bonds (distance) C4'-P energy: -14.442
bonds (distance) P-C4' energy: -24.650
flat angles C4'-P-C4' energy: -17.442
flat angles P-C4'-P energy: -14.134
tors. eta vs tors. theta energy: -20.361
Dist. restrs. and SS energy: 1.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 29
Temperature: 0.900000
Total energy: -553.049522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.049522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.493808 (E_RNA)
where:
Base-Base interactions energy: -387.131
where: short stacking energy: -153.974
Base-Backbone interact. energy: -0.148
local terms energy: -166.215700
where:
bonds (distance) C4'-P energy: -30.834
bonds (distance) P-C4' energy: -25.435
flat angles C4'-P-C4' energy: -31.905
flat angles P-C4'-P energy: -27.521
tors. eta vs tors. theta energy: -50.520
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 29
Temperature: 0.950000
Total energy: -527.363223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.363223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.623104 (E_RNA)
where:
Base-Base interactions energy: -370.933
where: short stacking energy: -146.368
Base-Backbone interact. energy: -0.032
local terms energy: -158.360094
where:
bonds (distance) C4'-P energy: -26.417
bonds (distance) P-C4' energy: -30.471
flat angles C4'-P-C4' energy: -29.474
flat angles P-C4'-P energy: -24.094
tors. eta vs tors. theta energy: -47.904
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.702 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 29
Temperature: 1.000000
Total energy: -487.107005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.107005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.070441 (E_RNA)
where:
Base-Base interactions energy: -351.514
where: short stacking energy: -131.290
Base-Backbone interact. energy: 0.884
local terms energy: -138.440012
where:
bonds (distance) C4'-P energy: -27.878
bonds (distance) P-C4' energy: -25.189
flat angles C4'-P-C4' energy: -26.045
flat angles P-C4'-P energy: -19.791
tors. eta vs tors. theta energy: -39.537
Dist. restrs. and SS energy: 1.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 29
Temperature: 1.050000
Total energy: -490.333683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.333683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.717870 (E_RNA)
where:
Base-Base interactions energy: -365.990
where: short stacking energy: -129.666
Base-Backbone interact. energy: -0.156
local terms energy: -124.571807
where:
bonds (distance) C4'-P energy: -24.967
bonds (distance) P-C4' energy: -30.231
flat angles C4'-P-C4' energy: -25.654
flat angles P-C4'-P energy: -7.245
tors. eta vs tors. theta energy: -36.473
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 29
Temperature: 1.100000
Total energy: -521.379151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.379151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.588054 (E_RNA)
where:
Base-Base interactions energy: -367.275
where: short stacking energy: -144.969
Base-Backbone interact. energy: -0.001
local terms energy: -154.312289
where:
bonds (distance) C4'-P energy: -23.002
bonds (distance) P-C4' energy: -33.428
flat angles C4'-P-C4' energy: -31.026
flat angles P-C4'-P energy: -19.762
tors. eta vs tors. theta energy: -47.095
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 29
Temperature: 1.150000
Total energy: -458.128526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.128526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.606467 (E_RNA)
where:
Base-Base interactions energy: -333.723
where: short stacking energy: -122.218
Base-Backbone interact. energy: 2.280
local terms energy: -129.163839
where:
bonds (distance) C4'-P energy: -20.306
bonds (distance) P-C4' energy: -23.219
flat angles C4'-P-C4' energy: -29.941
flat angles P-C4'-P energy: -18.956
tors. eta vs tors. theta energy: -36.741
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: 7, replica: 5
=====================================
Write number: 29
Temperature: 1.200000
Total energy: -457.809310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.809310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.010213 (E_RNA)
where:
Base-Base interactions energy: -332.807
where: short stacking energy: -121.703
Base-Backbone interact. energy: -0.591
local terms energy: -125.612611
where:
bonds (distance) C4'-P energy: -22.168
bonds (distance) P-C4' energy: -16.073
flat angles C4'-P-C4' energy: -28.158
flat angles P-C4'-P energy: -17.667
tors. eta vs tors. theta energy: -41.547
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: 8, replica: 2
=====================================
Write number: 29
Temperature: 1.250000
Total energy: -394.246811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.246811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.474084 (E_RNA)
where:
Base-Base interactions energy: -277.267
where: short stacking energy: -97.105
Base-Backbone interact. energy: -0.448
local terms energy: -122.759241
where:
bonds (distance) C4'-P energy: -22.698
bonds (distance) P-C4' energy: -21.905
flat angles C4'-P-C4' energy: -27.162
flat angles P-C4'-P energy: -19.404
tors. eta vs tors. theta energy: -31.590
Dist. restrs. and SS energy: 6.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 29
Temperature: 1.300000
Total energy: -381.560619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.560619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.742559 (E_RNA)
where:
Base-Base interactions energy: -272.705
where: short stacking energy: -97.619
Base-Backbone interact. energy: -0.027
local terms energy: -114.010471
where:
bonds (distance) C4'-P energy: -23.001
bonds (distance) P-C4' energy: -25.481
flat angles C4'-P-C4' energy: -18.998
flat angles P-C4'-P energy: -16.829
tors. eta vs tors. theta energy: -29.701
Dist. restrs. and SS energy: 5.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 29
Temperature: 1.350000
Total energy: -333.533937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.533937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.314098 (E_RNA)
where:
Base-Base interactions energy: -226.844
where: short stacking energy: -79.470
Base-Backbone interact. energy: 0.229
local terms energy: -114.699775
where:
bonds (distance) C4'-P energy: -22.315
bonds (distance) P-C4' energy: -28.086
flat angles C4'-P-C4' energy: -21.861
flat angles P-C4'-P energy: -12.932
tors. eta vs tors. theta energy: -29.505
Dist. restrs. and SS energy: 7.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 30
Temperature: 0.900000
Total energy: -533.804080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.804080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.397757 (E_RNA)
where:
Base-Base interactions energy: -375.465
where: short stacking energy: -145.372
Base-Backbone interact. energy: -0.160
local terms energy: -159.407636
where:
bonds (distance) C4'-P energy: -26.806
bonds (distance) P-C4' energy: -29.635
flat angles C4'-P-C4' energy: -32.756
flat angles P-C4'-P energy: -24.083
tors. eta vs tors. theta energy: -46.128
Dist. restrs. and SS energy: 0.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 30
Temperature: 0.950000
Total energy: -540.997991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.997991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.286743 (E_RNA)
where:
Base-Base interactions energy: -380.051
where: short stacking energy: -149.136
Base-Backbone interact. energy: -0.156
local terms energy: -161.079083
where:
bonds (distance) C4'-P energy: -23.192
bonds (distance) P-C4' energy: -32.682
flat angles C4'-P-C4' energy: -32.624
flat angles P-C4'-P energy: -24.042
tors. eta vs tors. theta energy: -48.539
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 30
Temperature: 1.000000
Total energy: -503.113688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.113688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.018233 (E_RNA)
where:
Base-Base interactions energy: -356.761
where: short stacking energy: -127.973
Base-Backbone interact. energy: 1.109
local terms energy: -148.366036
where:
bonds (distance) C4'-P energy: -25.332
bonds (distance) P-C4' energy: -33.959
flat angles C4'-P-C4' energy: -26.183
flat angles P-C4'-P energy: -24.223
tors. eta vs tors. theta energy: -38.669
Dist. restrs. and SS energy: 0.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 30
Temperature: 1.050000
Total energy: -472.772674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.772674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.781268 (E_RNA)
where:
Base-Base interactions energy: -335.525
where: short stacking energy: -127.674
Base-Backbone interact. energy: -0.314
local terms energy: -142.928011
where:
bonds (distance) C4'-P energy: -18.862
bonds (distance) P-C4' energy: -34.359
flat angles C4'-P-C4' energy: -32.275
flat angles P-C4'-P energy: -16.466
tors. eta vs tors. theta energy: -40.967
Dist. restrs. and SS energy: 4.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.985 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 30
Temperature: 1.100000
Total energy: -516.312586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.312586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.680254 (E_RNA)
where:
Base-Base interactions energy: -364.894
where: short stacking energy: -144.872
Base-Backbone interact. energy: -0.001
local terms energy: -152.861319
where:
bonds (distance) C4'-P energy: -29.191
bonds (distance) P-C4' energy: -22.869
flat angles C4'-P-C4' energy: -29.906
flat angles P-C4'-P energy: -23.351
tors. eta vs tors. theta energy: -47.545
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.076 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 30
Temperature: 1.150000
Total energy: -462.348788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.348788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.775885 (E_RNA)
where:
Base-Base interactions energy: -321.475
where: short stacking energy: -127.520
Base-Backbone interact. energy: -0.080
local terms energy: -143.220049
where:
bonds (distance) C4'-P energy: -30.756
bonds (distance) P-C4' energy: -30.761
flat angles C4'-P-C4' energy: -25.791
flat angles P-C4'-P energy: -17.251
tors. eta vs tors. theta energy: -38.661
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: 5
=====================================
Write number: 30
Temperature: 1.200000
Total energy: -450.678391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.678391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.571621 (E_RNA)
where:
Base-Base interactions energy: -324.224
where: short stacking energy: -119.343
Base-Backbone interact. energy: 4.106
local terms energy: -131.453866
where:
bonds (distance) C4'-P energy: -28.618
bonds (distance) P-C4' energy: -27.240
flat angles C4'-P-C4' energy: -23.247
flat angles P-C4'-P energy: -15.843
tors. eta vs tors. theta energy: -36.506
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: 2
=====================================
Write number: 30
Temperature: 1.250000
Total energy: -381.650934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.650934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.351355 (E_RNA)
where:
Base-Base interactions energy: -282.484
where: short stacking energy: -109.652
Base-Backbone interact. energy: -1.023
local terms energy: -105.843972
where:
bonds (distance) C4'-P energy: -23.375
bonds (distance) P-C4' energy: -26.194
flat angles C4'-P-C4' energy: -17.801
flat angles P-C4'-P energy: -12.109
tors. eta vs tors. theta energy: -26.365
Dist. restrs. and SS energy: 7.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 30
Temperature: 1.300000
Total energy: -357.729784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.729784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.147108 (E_RNA)
where:
Base-Base interactions energy: -266.048
where: short stacking energy: -102.743
Base-Backbone interact. energy: 0.302
local terms energy: -97.400665
where:
bonds (distance) C4'-P energy: -20.170
bonds (distance) P-C4' energy: -23.375
flat angles C4'-P-C4' energy: -18.860
flat angles P-C4'-P energy: -16.424
tors. eta vs tors. theta energy: -18.573
Dist. restrs. and SS energy: 5.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 30
Temperature: 1.350000
Total energy: -369.620923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.620923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.666132 (E_RNA)
where:
Base-Base interactions energy: -275.589
where: short stacking energy: -105.948
Base-Backbone interact. energy: 1.434
local terms energy: -102.510987
where:
bonds (distance) C4'-P energy: -26.806
bonds (distance) P-C4' energy: -23.101
flat angles C4'-P-C4' energy: -6.251
flat angles P-C4'-P energy: -20.283
tors. eta vs tors. theta energy: -26.069
Dist. restrs. and SS energy: 7.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 31
Temperature: 0.900000
Total energy: -540.915608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.915608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.010720 (E_RNA)
where:
Base-Base interactions energy: -384.486
where: short stacking energy: -150.307
Base-Backbone interact. energy: -0.019
local terms energy: -158.365323
where:
bonds (distance) C4'-P energy: -26.624
bonds (distance) P-C4' energy: -31.188
flat angles C4'-P-C4' energy: -32.887
flat angles P-C4'-P energy: -22.676
tors. eta vs tors. theta energy: -44.991
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.860 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 31
Temperature: 0.950000
Total energy: -538.403972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.403972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.693597 (E_RNA)
where:
Base-Base interactions energy: -387.414
where: short stacking energy: -147.349
Base-Backbone interact. energy: -0.004
local terms energy: -151.275714
where:
bonds (distance) C4'-P energy: -25.441
bonds (distance) P-C4' energy: -28.181
flat angles C4'-P-C4' energy: -27.365
flat angles P-C4'-P energy: -23.215
tors. eta vs tors. theta energy: -47.073
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 31
Temperature: 1.000000
Total energy: -512.335803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.335803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.981662 (E_RNA)
where:
Base-Base interactions energy: -362.742
where: short stacking energy: -137.934
Base-Backbone interact. energy: -0.200
local terms energy: -150.571757
where:
bonds (distance) C4'-P energy: -31.778
bonds (distance) P-C4' energy: -30.653
flat angles C4'-P-C4' energy: -28.307
flat angles P-C4'-P energy: -20.317
tors. eta vs tors. theta energy: -39.516
Dist. restrs. and SS energy: 0.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 31
Temperature: 1.050000
Total energy: -531.952868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.952868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.961376 (E_RNA)
where:
Base-Base interactions energy: -373.142
where: short stacking energy: -147.489
Base-Backbone interact. energy: -0.006
local terms energy: -159.813589
where:
bonds (distance) C4'-P energy: -26.303
bonds (distance) P-C4' energy: -33.775
flat angles C4'-P-C4' energy: -29.419
flat angles P-C4'-P energy: -22.020
tors. eta vs tors. theta energy: -48.296
Dist. restrs. and SS energy: 1.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 31
Temperature: 1.100000
Total energy: -477.142414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.142414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.276598 (E_RNA)
where:
Base-Base interactions energy: -343.190
where: short stacking energy: -132.441
Base-Backbone interact. energy: 0.550
local terms energy: -136.636328
where:
bonds (distance) C4'-P energy: -24.684
bonds (distance) P-C4' energy: -26.271
flat angles C4'-P-C4' energy: -24.085
flat angles P-C4'-P energy: -22.307
tors. eta vs tors. theta energy: -39.288
Dist. restrs. and SS energy: 2.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 31
Temperature: 1.150000
Total energy: -454.766653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.766653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.831482 (E_RNA)
where:
Base-Base interactions energy: -332.906
where: short stacking energy: -128.803
Base-Backbone interact. energy: 3.575
local terms energy: -127.500099
where:
bonds (distance) C4'-P energy: -24.994
bonds (distance) P-C4' energy: -19.360
flat angles C4'-P-C4' energy: -27.574
flat angles P-C4'-P energy: -15.470
tors. eta vs tors. theta energy: -40.102
Dist. restrs. and SS energy: 2.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 31
Temperature: 1.200000
Total energy: -463.841074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.841074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.330757 (E_RNA)
where:
Base-Base interactions energy: -330.808
where: short stacking energy: -123.480
Base-Backbone interact. energy: -0.018
local terms energy: -134.504632
where:
bonds (distance) C4'-P energy: -22.508
bonds (distance) P-C4' energy: -24.557
flat angles C4'-P-C4' energy: -27.100
flat angles P-C4'-P energy: -20.184
tors. eta vs tors. theta energy: -40.156
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: 8, replica: 4
=====================================
Write number: 31
Temperature: 1.250000
Total energy: -354.204831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.204831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.756180 (E_RNA)
where:
Base-Base interactions energy: -247.151
where: short stacking energy: -76.688
Base-Backbone interact. energy: -0.532
local terms energy: -111.073242
where:
bonds (distance) C4'-P energy: -18.581
bonds (distance) P-C4' energy: -23.363
flat angles C4'-P-C4' energy: -29.594
flat angles P-C4'-P energy: -15.155
tors. eta vs tors. theta energy: -24.381
Dist. restrs. and SS energy: 4.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 31
Temperature: 1.300000
Total energy: -363.005094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.005094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.201841 (E_RNA)
where:
Base-Base interactions energy: -250.980
where: short stacking energy: -105.627
Base-Backbone interact. energy: -0.144
local terms energy: -130.076967
where:
bonds (distance) C4'-P energy: -25.916
bonds (distance) P-C4' energy: -28.576
flat angles C4'-P-C4' energy: -28.439
flat angles P-C4'-P energy: -17.424
tors. eta vs tors. theta energy: -29.722
Dist. restrs. and SS energy: 18.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 31
Temperature: 1.350000
Total energy: -371.752568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.752568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.837276 (E_RNA)
where:
Base-Base interactions energy: -270.090
where: short stacking energy: -100.824
Base-Backbone interact. energy: -0.243
local terms energy: -108.372008
where:
bonds (distance) C4'-P energy: -24.889
bonds (distance) P-C4' energy: -22.986
flat angles C4'-P-C4' energy: -23.052
flat angles P-C4'-P energy: -9.875
tors. eta vs tors. theta energy: -27.571
Dist. restrs. and SS energy: 6.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.868 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 32
Temperature: 0.900000
Total energy: -553.051060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.051060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.586079 (E_RNA)
where:
Base-Base interactions energy: -391.333
where: short stacking energy: -162.264
Base-Backbone interact. energy: -0.001
local terms energy: -162.252326
where:
bonds (distance) C4'-P energy: -20.321
bonds (distance) P-C4' energy: -31.789
flat angles C4'-P-C4' energy: -32.817
flat angles P-C4'-P energy: -24.498
tors. eta vs tors. theta energy: -52.827
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: 2, replica: 3
=====================================
Write number: 32
Temperature: 0.950000
Total energy: -543.150139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.150139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.802569 (E_RNA)
where:
Base-Base interactions energy: -391.863
where: short stacking energy: -149.690
Base-Backbone interact. energy: -0.001
local terms energy: -152.158736
where:
bonds (distance) C4'-P energy: -24.309
bonds (distance) P-C4' energy: -21.391
flat angles C4'-P-C4' energy: -33.718
flat angles P-C4'-P energy: -24.272
tors. eta vs tors. theta energy: -48.468
Dist. restrs. and SS energy: 0.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 32
Temperature: 1.000000
Total energy: -535.792037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.792037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.054692 (E_RNA)
where:
Base-Base interactions energy: -382.016
where: short stacking energy: -152.172
Base-Backbone interact. energy: -0.158
local terms energy: -153.880092
where:
bonds (distance) C4'-P energy: -26.455
bonds (distance) P-C4' energy: -24.340
flat angles C4'-P-C4' energy: -31.934
flat angles P-C4'-P energy: -22.982
tors. eta vs tors. theta energy: -48.168
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: 4, replica: 9
=====================================
Write number: 32
Temperature: 1.050000
Total energy: -504.115042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.115042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.844508 (E_RNA)
where:
Base-Base interactions energy: -356.284
where: short stacking energy: -138.042
Base-Backbone interact. energy: -0.451
local terms energy: -148.109154
where:
bonds (distance) C4'-P energy: -26.083
bonds (distance) P-C4' energy: -24.567
flat angles C4'-P-C4' energy: -31.392
flat angles P-C4'-P energy: -26.550
tors. eta vs tors. theta energy: -39.517
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: 8
=====================================
Write number: 32
Temperature: 1.100000
Total energy: -485.865301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.865301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.555742 (E_RNA)
where:
Base-Base interactions energy: -353.073
where: short stacking energy: -126.519
Base-Backbone interact. energy: -0.179
local terms energy: -134.304408
where:
bonds (distance) C4'-P energy: -20.695
bonds (distance) P-C4' energy: -29.668
flat angles C4'-P-C4' energy: -26.072
flat angles P-C4'-P energy: -20.630
tors. eta vs tors. theta energy: -37.239
Dist. restrs. and SS energy: 1.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 32
Temperature: 1.150000
Total energy: -460.613944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.613944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.824957 (E_RNA)
where:
Base-Base interactions energy: -331.811
where: short stacking energy: -125.315
Base-Backbone interact. energy: -0.569
local terms energy: -129.444819
where:
bonds (distance) C4'-P energy: -25.270
bonds (distance) P-C4' energy: -27.991
flat angles C4'-P-C4' energy: -24.111
flat angles P-C4'-P energy: -18.188
tors. eta vs tors. theta energy: -33.885
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: 7, replica: 5
=====================================
Write number: 32
Temperature: 1.200000
Total energy: -474.828618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.828618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.292012 (E_RNA)
where:
Base-Base interactions energy: -347.745
where: short stacking energy: -135.169
Base-Backbone interact. energy: 1.466
local terms energy: -129.013299
where:
bonds (distance) C4'-P energy: -18.721
bonds (distance) P-C4' energy: -24.505
flat angles C4'-P-C4' energy: -29.636
flat angles P-C4'-P energy: -20.455
tors. eta vs tors. theta energy: -35.696
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: 8, replica: 4
=====================================
Write number: 32
Temperature: 1.250000
Total energy: -363.375471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.375471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.671839 (E_RNA)
where:
Base-Base interactions energy: -258.037
where: short stacking energy: -93.063
Base-Backbone interact. energy: 1.790
local terms energy: -113.424247
where:
bonds (distance) C4'-P energy: -26.100
bonds (distance) P-C4' energy: -23.830
flat angles C4'-P-C4' energy: -28.036
flat angles P-C4'-P energy: -9.079
tors. eta vs tors. theta energy: -26.380
Dist. restrs. and SS energy: 6.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 32
Temperature: 1.300000
Total energy: -366.569732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.569732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.658146 (E_RNA)
where:
Base-Base interactions energy: -272.611
where: short stacking energy: -94.961
Base-Backbone interact. energy: 5.342
local terms energy: -105.389237
where:
bonds (distance) C4'-P energy: -18.949
bonds (distance) P-C4' energy: -19.116
flat angles C4'-P-C4' energy: -21.930
flat angles P-C4'-P energy: -18.813
tors. eta vs tors. theta energy: -26.582
Dist. restrs. and SS energy: 6.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 32
Temperature: 1.350000
Total energy: -361.927459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.927459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.931392 (E_RNA)
where:
Base-Base interactions energy: -260.473
where: short stacking energy: -95.598
Base-Backbone interact. energy: -0.939
local terms energy: -108.039528
where:
bonds (distance) C4'-P energy: -24.968
bonds (distance) P-C4' energy: -20.510
flat angles C4'-P-C4' energy: -25.936
flat angles P-C4'-P energy: -11.134
tors. eta vs tors. theta energy: -25.491
Dist. restrs. and SS energy: 6.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.520 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 33
Temperature: 0.900000
Total energy: -553.616376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.616376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.129131 (E_RNA)
where:
Base-Base interactions energy: -384.784
where: short stacking energy: -153.307
Base-Backbone interact. energy: -0.026
local terms energy: -169.319343
where:
bonds (distance) C4'-P energy: -25.950
bonds (distance) P-C4' energy: -33.243
flat angles C4'-P-C4' energy: -33.360
flat angles P-C4'-P energy: -26.420
tors. eta vs tors. theta energy: -50.347
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: 2, replica: 1
=====================================
Write number: 33
Temperature: 0.950000
Total energy: -548.229990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.229990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.536648 (E_RNA)
where:
Base-Base interactions energy: -387.805
where: short stacking energy: -158.493
Base-Backbone interact. energy: -0.002
local terms energy: -160.729270
where:
bonds (distance) C4'-P energy: -22.834
bonds (distance) P-C4' energy: -27.060
flat angles C4'-P-C4' energy: -35.190
flat angles P-C4'-P energy: -25.541
tors. eta vs tors. theta energy: -50.105
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 33
Temperature: 1.000000
Total energy: -534.991834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.991834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.337276 (E_RNA)
where:
Base-Base interactions energy: -377.246
where: short stacking energy: -144.229
Base-Backbone interact. energy: -0.005
local terms energy: -158.715559
where:
bonds (distance) C4'-P energy: -25.945
bonds (distance) P-C4' energy: -28.925
flat angles C4'-P-C4' energy: -29.624
flat angles P-C4'-P energy: -25.068
tors. eta vs tors. theta energy: -49.154
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 33
Temperature: 1.050000
Total energy: -493.051952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.051952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.424887 (E_RNA)
where:
Base-Base interactions energy: -355.476
where: short stacking energy: -129.262
Base-Backbone interact. energy: -0.719
local terms energy: -138.413763
where:
bonds (distance) C4'-P energy: -25.732
bonds (distance) P-C4' energy: -26.361
flat angles C4'-P-C4' energy: -29.487
flat angles P-C4'-P energy: -17.767
tors. eta vs tors. theta energy: -39.066
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.184 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 33
Temperature: 1.100000
Total energy: -475.411010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.411010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.926481 (E_RNA)
where:
Base-Base interactions energy: -353.768
where: short stacking energy: -133.096
Base-Backbone interact. energy: -0.227
local terms energy: -121.931387
where:
bonds (distance) C4'-P energy: -23.040
bonds (distance) P-C4' energy: -20.921
flat angles C4'-P-C4' energy: -26.818
flat angles P-C4'-P energy: -15.207
tors. eta vs tors. theta energy: -35.946
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: 6, replica: 5
=====================================
Write number: 33
Temperature: 1.150000
Total energy: -471.898601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.898601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.280389 (E_RNA)
where:
Base-Base interactions energy: -338.145
where: short stacking energy: -116.577
Base-Backbone interact. energy: -0.033
local terms energy: -135.102928
where:
bonds (distance) C4'-P energy: -29.944
bonds (distance) P-C4' energy: -26.428
flat angles C4'-P-C4' energy: -27.094
flat angles P-C4'-P energy: -13.911
tors. eta vs tors. theta energy: -37.726
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: 7, replica: 10
=====================================
Write number: 33
Temperature: 1.200000
Total energy: -447.971530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.971530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.043006 (E_RNA)
where:
Base-Base interactions energy: -327.652
where: short stacking energy: -126.881
Base-Backbone interact. energy: -0.517
local terms energy: -124.791602
where:
bonds (distance) C4'-P energy: -21.763
bonds (distance) P-C4' energy: -21.644
flat angles C4'-P-C4' energy: -27.137
flat angles P-C4'-P energy: -19.174
tors. eta vs tors. theta energy: -35.073
Dist. restrs. and SS energy: 4.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 33
Temperature: 1.250000
Total energy: -407.117028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.117028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.119123 (E_RNA)
where:
Base-Base interactions energy: -302.529
where: short stacking energy: -106.929
Base-Backbone interact. energy: -0.068
local terms energy: -108.522550
where:
bonds (distance) C4'-P energy: -16.749
bonds (distance) P-C4' energy: -21.253
flat angles C4'-P-C4' energy: -28.258
flat angles P-C4'-P energy: -13.588
tors. eta vs tors. theta energy: -28.674
Dist. restrs. and SS energy: 4.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 33
Temperature: 1.300000
Total energy: -365.838322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.838322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.174074 (E_RNA)
where:
Base-Base interactions energy: -261.633
where: short stacking energy: -86.388
Base-Backbone interact. energy: 1.603
local terms energy: -110.143773
where:
bonds (distance) C4'-P energy: -25.572
bonds (distance) P-C4' energy: -18.945
flat angles C4'-P-C4' energy: -27.828
flat angles P-C4'-P energy: -17.860
tors. eta vs tors. theta energy: -19.940
Dist. restrs. and SS energy: 4.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 33
Temperature: 1.350000
Total energy: -374.063186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.063186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.424591 (E_RNA)
where:
Base-Base interactions energy: -257.244
where: short stacking energy: -88.914
Base-Backbone interact. energy: -1.261
local terms energy: -122.919868
where:
bonds (distance) C4'-P energy: -18.385
bonds (distance) P-C4' energy: -29.968
flat angles C4'-P-C4' energy: -28.932
flat angles P-C4'-P energy: -16.845
tors. eta vs tors. theta energy: -28.790
Dist. restrs. and SS energy: 7.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 34
Temperature: 0.900000
Total energy: -551.075185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.075185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.197743 (E_RNA)
where:
Base-Base interactions energy: -382.381
where: short stacking energy: -151.248
Base-Backbone interact. energy: -0.001
local terms energy: -168.816207
where:
bonds (distance) C4'-P energy: -32.105
bonds (distance) P-C4' energy: -30.333
flat angles C4'-P-C4' energy: -33.834
flat angles P-C4'-P energy: -25.149
tors. eta vs tors. theta energy: -47.396
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 34
Temperature: 0.950000
Total energy: -546.838312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.838312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.942037 (E_RNA)
where:
Base-Base interactions energy: -396.072
where: short stacking energy: -156.387
Base-Backbone interact. energy: -0.001
local terms energy: -150.869413
where:
bonds (distance) C4'-P energy: -28.905
bonds (distance) P-C4' energy: -23.518
flat angles C4'-P-C4' energy: -29.133
flat angles P-C4'-P energy: -22.232
tors. eta vs tors. theta energy: -47.081
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 34
Temperature: 1.000000
Total energy: -540.987001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.987001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.078454 (E_RNA)
where:
Base-Base interactions energy: -375.055
where: short stacking energy: -152.288
Base-Backbone interact. energy: -0.007
local terms energy: -166.219289
where:
bonds (distance) C4'-P energy: -22.626
bonds (distance) P-C4' energy: -34.482
flat angles C4'-P-C4' energy: -33.552
flat angles P-C4'-P energy: -24.855
tors. eta vs tors. theta energy: -50.704
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 34
Temperature: 1.050000
Total energy: -504.954286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.954286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.207496 (E_RNA)
where:
Base-Base interactions energy: -360.984
where: short stacking energy: -131.973
Base-Backbone interact. energy: -0.287
local terms energy: -143.937154
where:
bonds (distance) C4'-P energy: -26.535
bonds (distance) P-C4' energy: -28.183
flat angles C4'-P-C4' energy: -29.400
flat angles P-C4'-P energy: -23.890
tors. eta vs tors. theta energy: -35.929
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 34
Temperature: 1.100000
Total energy: -483.744445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.744445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.373451 (E_RNA)
where:
Base-Base interactions energy: -347.857
where: short stacking energy: -128.484
Base-Backbone interact. energy: -0.728
local terms energy: -136.454546
where:
bonds (distance) C4'-P energy: -23.735
bonds (distance) P-C4' energy: -27.512
flat angles C4'-P-C4' energy: -25.003
flat angles P-C4'-P energy: -19.177
tors. eta vs tors. theta energy: -41.028
Dist. restrs. and SS energy: 0.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 34
Temperature: 1.150000
Total energy: -460.964399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.964399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.733230 (E_RNA)
where:
Base-Base interactions energy: -332.147
where: short stacking energy: -123.004
Base-Backbone interact. energy: 2.430
local terms energy: -132.016209
where:
bonds (distance) C4'-P energy: -16.787
bonds (distance) P-C4' energy: -28.681
flat angles C4'-P-C4' energy: -33.200
flat angles P-C4'-P energy: -18.868
tors. eta vs tors. theta energy: -34.481
Dist. restrs. and SS energy: 0.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 34
Temperature: 1.200000
Total energy: -460.046405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.046405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.543589 (E_RNA)
where:
Base-Base interactions energy: -347.546
where: short stacking energy: -129.847
Base-Backbone interact. energy: 0.457
local terms energy: -114.623937
where:
bonds (distance) C4'-P energy: -11.783
bonds (distance) P-C4' energy: -18.925
flat angles C4'-P-C4' energy: -23.492
flat angles P-C4'-P energy: -21.878
tors. eta vs tors. theta energy: -38.545
Dist. restrs. and SS energy: 1.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 34
Temperature: 1.250000
Total energy: -388.033336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.033336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.089814 (E_RNA)
where:
Base-Base interactions energy: -292.713
where: short stacking energy: -105.675
Base-Backbone interact. energy: -0.320
local terms energy: -101.057324
where:
bonds (distance) C4'-P energy: -15.159
bonds (distance) P-C4' energy: -16.611
flat angles C4'-P-C4' energy: -23.164
flat angles P-C4'-P energy: -20.643
tors. eta vs tors. theta energy: -25.480
Dist. restrs. and SS energy: 6.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 34
Temperature: 1.300000
Total energy: -380.788008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.788008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.149763 (E_RNA)
where:
Base-Base interactions energy: -286.155
where: short stacking energy: -113.196
Base-Backbone interact. energy: 0.197
local terms energy: -103.191853
where:
bonds (distance) C4'-P energy: -13.998
bonds (distance) P-C4' energy: -13.150
flat angles C4'-P-C4' energy: -18.588
flat angles P-C4'-P energy: -22.052
tors. eta vs tors. theta energy: -35.404
Dist. restrs. and SS energy: 8.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 34
Temperature: 1.350000
Total energy: -351.583552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.583552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.182557 (E_RNA)
where:
Base-Base interactions energy: -251.903
where: short stacking energy: -92.548
Base-Backbone interact. energy: 0.434
local terms energy: -111.240827
where:
bonds (distance) C4'-P energy: -17.139
bonds (distance) P-C4' energy: -21.381
flat angles C4'-P-C4' energy: -24.760
flat angles P-C4'-P energy: -22.379
tors. eta vs tors. theta energy: -25.582
Dist. restrs. and SS energy: 6.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.527 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 35
Temperature: 0.900000
Total energy: -546.285765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.285765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.451994 (E_RNA)
where:
Base-Base interactions energy: -384.048
where: short stacking energy: -147.374
Base-Backbone interact. energy: -0.002
local terms energy: -162.402268
where:
bonds (distance) C4'-P energy: -29.279
bonds (distance) P-C4' energy: -29.653
flat angles C4'-P-C4' energy: -33.123
flat angles P-C4'-P energy: -23.204
tors. eta vs tors. theta energy: -47.143
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 35
Temperature: 0.950000
Total energy: -540.388181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.388181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.536202 (E_RNA)
where:
Base-Base interactions energy: -380.728
where: short stacking energy: -145.161
Base-Backbone interact. energy: -0.001
local terms energy: -159.807453
where:
bonds (distance) C4'-P energy: -26.193
bonds (distance) P-C4' energy: -33.254
flat angles C4'-P-C4' energy: -30.848
flat angles P-C4'-P energy: -18.979
tors. eta vs tors. theta energy: -50.533
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 35
Temperature: 1.000000
Total energy: -523.283955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.283955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.850964 (E_RNA)
where:
Base-Base interactions energy: -369.914
where: short stacking energy: -143.268
Base-Backbone interact. energy: -0.084
local terms energy: -153.852573
where:
bonds (distance) C4'-P energy: -22.486
bonds (distance) P-C4' energy: -27.674
flat angles C4'-P-C4' energy: -33.849
flat angles P-C4'-P energy: -24.234
tors. eta vs tors. theta energy: -45.610
Dist. restrs. and SS energy: 0.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 35
Temperature: 1.050000
Total energy: -487.924758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.924758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.210570 (E_RNA)
where:
Base-Base interactions energy: -348.699
where: short stacking energy: -135.712
Base-Backbone interact. energy: -0.004
local terms energy: -139.507190
where:
bonds (distance) C4'-P energy: -25.408
bonds (distance) P-C4' energy: -28.930
flat angles C4'-P-C4' energy: -22.069
flat angles P-C4'-P energy: -20.494
tors. eta vs tors. theta energy: -42.606
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 35
Temperature: 1.100000
Total energy: -501.374520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.374520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.125434 (E_RNA)
where:
Base-Base interactions energy: -358.062
where: short stacking energy: -130.174
Base-Backbone interact. energy: 0.565
local terms energy: -144.628731
where:
bonds (distance) C4'-P energy: -24.238
bonds (distance) P-C4' energy: -26.615
flat angles C4'-P-C4' energy: -30.556
flat angles P-C4'-P energy: -21.966
tors. eta vs tors. theta energy: -41.252
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: 10
=====================================
Write number: 35
Temperature: 1.150000
Total energy: -470.430184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.430184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.525553 (E_RNA)
where:
Base-Base interactions energy: -339.011
where: short stacking energy: -127.809
Base-Backbone interact. energy: 1.274
local terms energy: -133.789008
where:
bonds (distance) C4'-P energy: -23.155
bonds (distance) P-C4' energy: -25.796
flat angles C4'-P-C4' energy: -28.199
flat angles P-C4'-P energy: -17.956
tors. eta vs tors. theta energy: -38.683
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: 8
=====================================
Write number: 35
Temperature: 1.200000
Total energy: -478.992481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.992481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.570699 (E_RNA)
where:
Base-Base interactions energy: -348.617
where: short stacking energy: -121.465
Base-Backbone interact. energy: 0.275
local terms energy: -131.229294
where:
bonds (distance) C4'-P energy: -20.175
bonds (distance) P-C4' energy: -24.997
flat angles C4'-P-C4' energy: -30.316
flat angles P-C4'-P energy: -23.133
tors. eta vs tors. theta energy: -32.609
Dist. restrs. and SS energy: 0.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 35
Temperature: 1.250000
Total energy: -395.835197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.835197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.110121 (E_RNA)
where:
Base-Base interactions energy: -282.131
where: short stacking energy: -102.166
Base-Backbone interact. energy: -0.435
local terms energy: -116.544331
where:
bonds (distance) C4'-P energy: -21.714
bonds (distance) P-C4' energy: -24.882
flat angles C4'-P-C4' energy: -23.925
flat angles P-C4'-P energy: -17.878
tors. eta vs tors. theta energy: -28.145
Dist. restrs. and SS energy: 3.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 35
Temperature: 1.300000
Total energy: -394.419147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.419147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.806837 (E_RNA)
where:
Base-Base interactions energy: -285.274
where: short stacking energy: -106.092
Base-Backbone interact. energy: -0.169
local terms energy: -110.363080
where:
bonds (distance) C4'-P energy: -24.044
bonds (distance) P-C4' energy: -25.227
flat angles C4'-P-C4' energy: -23.139
flat angles P-C4'-P energy: -11.145
tors. eta vs tors. theta energy: -26.808
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: 10, replica: 4
=====================================
Write number: 35
Temperature: 1.350000
Total energy: -341.831926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.831926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.649726 (E_RNA)
where:
Base-Base interactions energy: -246.279
where: short stacking energy: -83.527
Base-Backbone interact. energy: -0.144
local terms energy: -102.919254
where:
bonds (distance) C4'-P energy: -22.289
bonds (distance) P-C4' energy: -24.037
flat angles C4'-P-C4' energy: -21.407
flat angles P-C4'-P energy: -12.976
tors. eta vs tors. theta energy: -22.209
Dist. restrs. and SS energy: 3.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.692 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 36
Temperature: 0.900000
Total energy: -545.625605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.625605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.831167 (E_RNA)
where:
Base-Base interactions energy: -384.475
where: short stacking energy: -157.588
Base-Backbone interact. energy: -0.423
local terms energy: -161.579864
where:
bonds (distance) C4'-P energy: -28.127
bonds (distance) P-C4' energy: -27.530
flat angles C4'-P-C4' energy: -31.085
flat angles P-C4'-P energy: -23.468
tors. eta vs tors. theta energy: -51.369
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 36
Temperature: 0.950000
Total energy: -542.470802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.470802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.683311 (E_RNA)
where:
Base-Base interactions energy: -375.116
where: short stacking energy: -154.786
Base-Backbone interact. energy: -0.001
local terms energy: -167.565957
where:
bonds (distance) C4'-P energy: -29.200
bonds (distance) P-C4' energy: -26.831
flat angles C4'-P-C4' energy: -34.508
flat angles P-C4'-P energy: -28.181
tors. eta vs tors. theta energy: -48.846
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 36
Temperature: 1.000000
Total energy: -533.682939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.682939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.838580 (E_RNA)
where:
Base-Base interactions energy: -387.504
where: short stacking energy: -152.263
Base-Backbone interact. energy: 0.743
local terms energy: -147.077751
where:
bonds (distance) C4'-P energy: -25.803
bonds (distance) P-C4' energy: -18.483
flat angles C4'-P-C4' energy: -31.123
flat angles P-C4'-P energy: -22.704
tors. eta vs tors. theta energy: -48.965
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 36
Temperature: 1.050000
Total energy: -491.698931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.698931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.043694 (E_RNA)
where:
Base-Base interactions energy: -344.169
where: short stacking energy: -134.175
Base-Backbone interact. energy: 0.938
local terms energy: -148.812538
where:
bonds (distance) C4'-P energy: -24.297
bonds (distance) P-C4' energy: -32.231
flat angles C4'-P-C4' energy: -29.651
flat angles P-C4'-P energy: -20.347
tors. eta vs tors. theta energy: -42.286
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 36
Temperature: 1.100000
Total energy: -496.146873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.146873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.309608 (E_RNA)
where:
Base-Base interactions energy: -364.208
where: short stacking energy: -133.532
Base-Backbone interact. energy: -0.524
local terms energy: -131.578451
where:
bonds (distance) C4'-P energy: -16.944
bonds (distance) P-C4' energy: -22.948
flat angles C4'-P-C4' energy: -32.884
flat angles P-C4'-P energy: -20.993
tors. eta vs tors. theta energy: -37.810
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: 10
=====================================
Write number: 36
Temperature: 1.150000
Total energy: -487.869905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.869905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.485841 (E_RNA)
where:
Base-Base interactions energy: -346.080
where: short stacking energy: -134.920
Base-Backbone interact. energy: -0.071
local terms energy: -142.334369
where:
bonds (distance) C4'-P energy: -27.646
bonds (distance) P-C4' energy: -25.399
flat angles C4'-P-C4' energy: -30.184
flat angles P-C4'-P energy: -18.551
tors. eta vs tors. theta energy: -40.553
Dist. restrs. and SS energy: 0.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 36
Temperature: 1.200000
Total energy: -463.877922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.877922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.552784 (E_RNA)
where:
Base-Base interactions energy: -350.788
where: short stacking energy: -130.266
Base-Backbone interact. energy: -0.118
local terms energy: -113.646919
where:
bonds (distance) C4'-P energy: -16.642
bonds (distance) P-C4' energy: -21.013
flat angles C4'-P-C4' energy: -25.814
flat angles P-C4'-P energy: -11.908
tors. eta vs tors. theta energy: -38.270
Dist. restrs. and SS energy: 0.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 36
Temperature: 1.250000
Total energy: -388.374702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.374702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.860671 (E_RNA)
where:
Base-Base interactions energy: -274.352
where: short stacking energy: -105.410
Base-Backbone interact. energy: -1.264
local terms energy: -118.244833
where:
bonds (distance) C4'-P energy: -15.719
bonds (distance) P-C4' energy: -33.909
flat angles C4'-P-C4' energy: -24.516
flat angles P-C4'-P energy: -11.640
tors. eta vs tors. theta energy: -32.461
Dist. restrs. and SS energy: 5.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 36
Temperature: 1.300000
Total energy: -375.408292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.408292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.247348 (E_RNA)
where:
Base-Base interactions energy: -278.925
where: short stacking energy: -94.585
Base-Backbone interact. energy: 0.229
local terms energy: -98.551310
where:
bonds (distance) C4'-P energy: -24.512
bonds (distance) P-C4' energy: -20.704
flat angles C4'-P-C4' energy: -20.315
flat angles P-C4'-P energy: -11.056
tors. eta vs tors. theta energy: -21.964
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: 10, replica: 7
=====================================
Write number: 36
Temperature: 1.350000
Total energy: -358.576465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.576465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.386727 (E_RNA)
where:
Base-Base interactions energy: -262.178
where: short stacking energy: -94.930
Base-Backbone interact. energy: -0.885
local terms energy: -101.323861
where:
bonds (distance) C4'-P energy: -16.725
bonds (distance) P-C4' energy: -21.585
flat angles C4'-P-C4' energy: -16.729
flat angles P-C4'-P energy: -10.389
tors. eta vs tors. theta energy: -35.896
Dist. restrs. and SS energy: 5.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 37
Temperature: 0.900000
Total energy: -557.030551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.030551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.145144 (E_RNA)
where:
Base-Base interactions energy: -386.846
where: short stacking energy: -150.094
Base-Backbone interact. energy: -0.157
local terms energy: -170.141663
where:
bonds (distance) C4'-P energy: -27.758
bonds (distance) P-C4' energy: -31.944
flat angles C4'-P-C4' energy: -32.296
flat angles P-C4'-P energy: -27.974
tors. eta vs tors. theta energy: -50.169
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 37
Temperature: 0.950000
Total energy: -540.302118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.302118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.397255 (E_RNA)
where:
Base-Base interactions energy: -377.007
where: short stacking energy: -144.782
Base-Backbone interact. energy: -0.001
local terms energy: -163.388906
where:
bonds (distance) C4'-P energy: -27.726
bonds (distance) P-C4' energy: -30.413
flat angles C4'-P-C4' energy: -30.580
flat angles P-C4'-P energy: -25.343
tors. eta vs tors. theta energy: -49.326
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 37
Temperature: 1.000000
Total energy: -536.305341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.305341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.449817 (E_RNA)
where:
Base-Base interactions energy: -382.793
where: short stacking energy: -152.999
Base-Backbone interact. energy: -0.001
local terms energy: -153.656003
where:
bonds (distance) C4'-P energy: -23.232
bonds (distance) P-C4' energy: -23.681
flat angles C4'-P-C4' energy: -31.510
flat angles P-C4'-P energy: -24.942
tors. eta vs tors. theta energy: -50.291
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 37
Temperature: 1.050000
Total energy: -509.278871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.278871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.429750 (E_RNA)
where:
Base-Base interactions energy: -364.766
where: short stacking energy: -132.722
Base-Backbone interact. energy: 0.767
local terms energy: -145.431402
where:
bonds (distance) C4'-P energy: -21.214
bonds (distance) P-C4' energy: -30.327
flat angles C4'-P-C4' energy: -29.581
flat angles P-C4'-P energy: -24.510
tors. eta vs tors. theta energy: -39.799
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: 5, replica: 5
=====================================
Write number: 37
Temperature: 1.100000
Total energy: -487.762183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.762183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.277793 (E_RNA)
where:
Base-Base interactions energy: -348.025
where: short stacking energy: -130.134
Base-Backbone interact. energy: -0.110
local terms energy: -140.142589
where:
bonds (distance) C4'-P energy: -28.047
bonds (distance) P-C4' energy: -20.145
flat angles C4'-P-C4' energy: -29.427
flat angles P-C4'-P energy: -18.963
tors. eta vs tors. theta energy: -43.561
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: 6, replica: 10
=====================================
Write number: 37
Temperature: 1.150000
Total energy: -493.746757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.746757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.923839 (E_RNA)
where:
Base-Base interactions energy: -354.828
where: short stacking energy: -135.729
Base-Backbone interact. energy: -0.083
local terms energy: -140.013589
where:
bonds (distance) C4'-P energy: -24.909
bonds (distance) P-C4' energy: -22.738
flat angles C4'-P-C4' energy: -31.386
flat angles P-C4'-P energy: -20.126
tors. eta vs tors. theta energy: -40.855
Dist. restrs. and SS energy: 1.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 37
Temperature: 1.200000
Total energy: -452.128986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.128986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.635522 (E_RNA)
where:
Base-Base interactions energy: -316.282
where: short stacking energy: -125.790
Base-Backbone interact. energy: -0.155
local terms energy: -138.199115
where:
bonds (distance) C4'-P energy: -24.846
bonds (distance) P-C4' energy: -27.199
flat angles C4'-P-C4' energy: -30.039
flat angles P-C4'-P energy: -20.290
tors. eta vs tors. theta energy: -35.825
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: 8, replica: 2
=====================================
Write number: 37
Temperature: 1.250000
Total energy: -383.648065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.648065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.161442 (E_RNA)
where:
Base-Base interactions energy: -273.276
where: short stacking energy: -103.347
Base-Backbone interact. energy: 2.922
local terms energy: -116.807718
where:
bonds (distance) C4'-P energy: -18.108
bonds (distance) P-C4' energy: -23.169
flat angles C4'-P-C4' energy: -30.448
flat angles P-C4'-P energy: -14.362
tors. eta vs tors. theta energy: -30.721
Dist. restrs. and SS energy: 3.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 37
Temperature: 1.300000
Total energy: -371.942199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.942199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.666277 (E_RNA)
where:
Base-Base interactions energy: -259.250
where: short stacking energy: -96.936
Base-Backbone interact. energy: -1.794
local terms energy: -121.623044
where:
bonds (distance) C4'-P energy: -26.015
bonds (distance) P-C4' energy: -34.051
flat angles C4'-P-C4' energy: -18.411
flat angles P-C4'-P energy: -17.368
tors. eta vs tors. theta energy: -25.778
Dist. restrs. and SS energy: 10.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 37
Temperature: 1.350000
Total energy: -383.175779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.175779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.846851 (E_RNA)
where:
Base-Base interactions energy: -293.715
where: short stacking energy: -110.180
Base-Backbone interact. energy: 2.570
local terms energy: -95.701569
where:
bonds (distance) C4'-P energy: -15.454
bonds (distance) P-C4' energy: -17.757
flat angles C4'-P-C4' energy: -21.989
flat angles P-C4'-P energy: -12.575
tors. eta vs tors. theta energy: -27.927
Dist. restrs. and SS energy: 3.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 38
Temperature: 0.900000
Total energy: -546.753414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.753414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.838296 (E_RNA)
where:
Base-Base interactions energy: -391.288
where: short stacking energy: -152.483
Base-Backbone interact. energy: -0.008
local terms energy: -155.542777
where:
bonds (distance) C4'-P energy: -25.637
bonds (distance) P-C4' energy: -22.616
flat angles C4'-P-C4' energy: -30.568
flat angles P-C4'-P energy: -26.225
tors. eta vs tors. theta energy: -50.496
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 38
Temperature: 0.950000
Total energy: -529.370885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.370885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.796288 (E_RNA)
where:
Base-Base interactions energy: -371.717
where: short stacking energy: -147.757
Base-Backbone interact. energy: -0.109
local terms energy: -157.970245
where:
bonds (distance) C4'-P energy: -27.920
bonds (distance) P-C4' energy: -33.695
flat angles C4'-P-C4' energy: -25.159
flat angles P-C4'-P energy: -26.442
tors. eta vs tors. theta energy: -44.755
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 38
Temperature: 1.000000
Total energy: -530.876774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.876774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.285407 (E_RNA)
where:
Base-Base interactions energy: -373.945
where: short stacking energy: -147.504
Base-Backbone interact. energy: -0.003
local terms energy: -157.337048
where:
bonds (distance) C4'-P energy: -22.668
bonds (distance) P-C4' energy: -30.109
flat angles C4'-P-C4' energy: -32.299
flat angles P-C4'-P energy: -23.967
tors. eta vs tors. theta energy: -48.294
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: 4, replica: 9
=====================================
Write number: 38
Temperature: 1.050000
Total energy: -509.239884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.239884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.888314 (E_RNA)
where:
Base-Base interactions energy: -362.693
where: short stacking energy: -134.403
Base-Backbone interact. energy: -0.273
local terms energy: -146.921784
where:
bonds (distance) C4'-P energy: -29.347
bonds (distance) P-C4' energy: -30.571
flat angles C4'-P-C4' energy: -32.967
flat angles P-C4'-P energy: -19.636
tors. eta vs tors. theta energy: -34.400
Dist. restrs. and SS energy: 0.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 38
Temperature: 1.100000
Total energy: -496.562488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.562488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.026796 (E_RNA)
where:
Base-Base interactions energy: -356.495
where: short stacking energy: -136.373
Base-Backbone interact. energy: -0.059
local terms energy: -140.473115
where:
bonds (distance) C4'-P energy: -20.531
bonds (distance) P-C4' energy: -21.450
flat angles C4'-P-C4' energy: -30.559
flat angles P-C4'-P energy: -22.721
tors. eta vs tors. theta energy: -45.212
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 38
Temperature: 1.150000
Total energy: -488.104891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.104891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.682171 (E_RNA)
where:
Base-Base interactions energy: -359.773
where: short stacking energy: -137.532
Base-Backbone interact. energy: -0.015
local terms energy: -128.893380
where:
bonds (distance) C4'-P energy: -24.248
bonds (distance) P-C4' energy: -18.210
flat angles C4'-P-C4' energy: -22.328
flat angles P-C4'-P energy: -22.151
tors. eta vs tors. theta energy: -41.956
Dist. restrs. and SS energy: 0.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 38
Temperature: 1.200000
Total energy: -446.684509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.684509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.333861 (E_RNA)
where:
Base-Base interactions energy: -325.256
where: short stacking energy: -124.586
Base-Backbone interact. energy: -0.996
local terms energy: -121.082063
where:
bonds (distance) C4'-P energy: -25.953
bonds (distance) P-C4' energy: -20.673
flat angles C4'-P-C4' energy: -28.286
flat angles P-C4'-P energy: -11.332
tors. eta vs tors. theta energy: -34.837
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: 2
=====================================
Write number: 38
Temperature: 1.250000
Total energy: -406.882873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.882873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.146238 (E_RNA)
where:
Base-Base interactions energy: -284.786
where: short stacking energy: -107.951
Base-Backbone interact. energy: -0.388
local terms energy: -126.973106
where:
bonds (distance) C4'-P energy: -26.958
bonds (distance) P-C4' energy: -18.095
flat angles C4'-P-C4' energy: -28.100
flat angles P-C4'-P energy: -19.104
tors. eta vs tors. theta energy: -34.716
Dist. restrs. and SS energy: 5.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 38
Temperature: 1.300000
Total energy: -388.052378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.052378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.804709 (E_RNA)
where:
Base-Base interactions energy: -282.683
where: short stacking energy: -94.378
Base-Backbone interact. energy: 0.445
local terms energy: -106.567103
where:
bonds (distance) C4'-P energy: -18.763
bonds (distance) P-C4' energy: -20.442
flat angles C4'-P-C4' energy: -21.927
flat angles P-C4'-P energy: -12.545
tors. eta vs tors. theta energy: -32.891
Dist. restrs. and SS energy: 0.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 38
Temperature: 1.350000
Total energy: -352.748355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.748355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.861822 (E_RNA)
where:
Base-Base interactions energy: -258.955
where: short stacking energy: -91.854
Base-Backbone interact. energy: -0.898
local terms energy: -99.008499
where:
bonds (distance) C4'-P energy: -21.188
bonds (distance) P-C4' energy: -21.994
flat angles C4'-P-C4' energy: -18.104
flat angles P-C4'-P energy: -16.012
tors. eta vs tors. theta energy: -21.710
Dist. restrs. and SS energy: 6.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 39
Temperature: 0.900000
Total energy: -546.731757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.731757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.102998 (E_RNA)
where:
Base-Base interactions energy: -385.853
where: short stacking energy: -158.058
Base-Backbone interact. energy: -0.001
local terms energy: -161.248848
where:
bonds (distance) C4'-P energy: -32.187
bonds (distance) P-C4' energy: -27.808
flat angles C4'-P-C4' energy: -29.476
flat angles P-C4'-P energy: -24.366
tors. eta vs tors. theta energy: -47.411
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 39
Temperature: 0.950000
Total energy: -522.382261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.382261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.103837 (E_RNA)
where:
Base-Base interactions energy: -371.588
where: short stacking energy: -151.781
Base-Backbone interact. energy: -0.017
local terms energy: -151.498739
where:
bonds (distance) C4'-P energy: -27.593
bonds (distance) P-C4' energy: -31.129
flat angles C4'-P-C4' energy: -24.261
flat angles P-C4'-P energy: -21.460
tors. eta vs tors. theta energy: -47.055
Dist. restrs. and SS energy: 0.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 39
Temperature: 1.000000
Total energy: -526.555913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.555913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.662130 (E_RNA)
where:
Base-Base interactions energy: -376.989
where: short stacking energy: -147.405
Base-Backbone interact. energy: -0.073
local terms energy: -149.600264
where:
bonds (distance) C4'-P energy: -25.799
bonds (distance) P-C4' energy: -24.982
flat angles C4'-P-C4' energy: -28.710
flat angles P-C4'-P energy: -23.734
tors. eta vs tors. theta energy: -46.374
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 39
Temperature: 1.050000
Total energy: -521.705339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.705339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.986715 (E_RNA)
where:
Base-Base interactions energy: -365.604
where: short stacking energy: -139.568
Base-Backbone interact. energy: -0.026
local terms energy: -156.356734
where:
bonds (distance) C4'-P energy: -27.584
bonds (distance) P-C4' energy: -28.146
flat angles C4'-P-C4' energy: -30.899
flat angles P-C4'-P energy: -23.810
tors. eta vs tors. theta energy: -45.917
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 39
Temperature: 1.100000
Total energy: -499.305801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.305801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.798938 (E_RNA)
where:
Base-Base interactions energy: -364.753
where: short stacking energy: -135.586
Base-Backbone interact. energy: 4.040
local terms energy: -139.085698
where:
bonds (distance) C4'-P energy: -31.567
bonds (distance) P-C4' energy: -23.198
flat angles C4'-P-C4' energy: -23.696
flat angles P-C4'-P energy: -19.898
tors. eta vs tors. theta energy: -40.726
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 39
Temperature: 1.150000
Total energy: -496.152525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.152525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.263036 (E_RNA)
where:
Base-Base interactions energy: -353.657
where: short stacking energy: -145.637
Base-Backbone interact. energy: -0.017
local terms energy: -143.589133
where:
bonds (distance) C4'-P energy: -29.435
bonds (distance) P-C4' energy: -23.251
flat angles C4'-P-C4' energy: -26.038
flat angles P-C4'-P energy: -14.880
tors. eta vs tors. theta energy: -49.985
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: 8
=====================================
Write number: 39
Temperature: 1.200000
Total energy: -466.828012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.828012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.268910 (E_RNA)
where:
Base-Base interactions energy: -330.665
where: short stacking energy: -129.506
Base-Backbone interact. energy: -0.038
local terms energy: -138.565346
where:
bonds (distance) C4'-P energy: -27.700
bonds (distance) P-C4' energy: -25.408
flat angles C4'-P-C4' energy: -28.424
flat angles P-C4'-P energy: -22.305
tors. eta vs tors. theta energy: -34.728
Dist. restrs. and SS energy: 2.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 39
Temperature: 1.250000
Total energy: -405.372452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.372452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.857880 (E_RNA)
where:
Base-Base interactions energy: -292.431
where: short stacking energy: -107.271
Base-Backbone interact. energy: -0.337
local terms energy: -120.089385
where:
bonds (distance) C4'-P energy: -18.555
bonds (distance) P-C4' energy: -26.691
flat angles C4'-P-C4' energy: -18.194
flat angles P-C4'-P energy: -20.674
tors. eta vs tors. theta energy: -35.976
Dist. restrs. and SS energy: 7.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 39
Temperature: 1.300000
Total energy: -363.371087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.371087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.974813 (E_RNA)
where:
Base-Base interactions energy: -255.881
where: short stacking energy: -92.977
Base-Backbone interact. energy: -0.607
local terms energy: -121.486711
where:
bonds (distance) C4'-P energy: -26.726
bonds (distance) P-C4' energy: -28.704
flat angles C4'-P-C4' energy: -18.970
flat angles P-C4'-P energy: -18.898
tors. eta vs tors. theta energy: -28.189
Dist. restrs. and SS energy: 14.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 39
Temperature: 1.350000
Total energy: -367.099074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.099074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.988973 (E_RNA)
where:
Base-Base interactions energy: -262.585
where: short stacking energy: -82.812
Base-Backbone interact. energy: -0.982
local terms energy: -108.142396
where:
bonds (distance) C4'-P energy: -18.244
bonds (distance) P-C4' energy: -26.119
flat angles C4'-P-C4' energy: -26.321
flat angles P-C4'-P energy: -14.509
tors. eta vs tors. theta energy: -22.950
Dist. restrs. and SS energy: 3.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 40
Temperature: 0.900000
Total energy: -546.889060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.889060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.064945 (E_RNA)
where:
Base-Base interactions energy: -384.809
where: short stacking energy: -155.303
Base-Backbone interact. energy: -0.001
local terms energy: -162.254761
where:
bonds (distance) C4'-P energy: -23.718
bonds (distance) P-C4' energy: -31.833
flat angles C4'-P-C4' energy: -31.528
flat angles P-C4'-P energy: -26.129
tors. eta vs tors. theta energy: -49.047
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 40
Temperature: 0.950000
Total energy: -546.701334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.701334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.885490 (E_RNA)
where:
Base-Base interactions energy: -386.426
where: short stacking energy: -152.535
Base-Backbone interact. energy: -0.010
local terms energy: -160.449064
where:
bonds (distance) C4'-P energy: -28.362
bonds (distance) P-C4' energy: -31.213
flat angles C4'-P-C4' energy: -27.458
flat angles P-C4'-P energy: -25.473
tors. eta vs tors. theta energy: -47.942
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 40
Temperature: 1.000000
Total energy: -530.009410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.009410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.410475 (E_RNA)
where:
Base-Base interactions energy: -368.828
where: short stacking energy: -140.655
Base-Backbone interact. energy: -0.001
local terms energy: -161.928720
where:
bonds (distance) C4'-P energy: -32.142
bonds (distance) P-C4' energy: -23.302
flat angles C4'-P-C4' energy: -33.145
flat angles P-C4'-P energy: -25.425
tors. eta vs tors. theta energy: -47.916
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 40
Temperature: 1.050000
Total energy: -531.478969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.478969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.772856 (E_RNA)
where:
Base-Base interactions energy: -373.731
where: short stacking energy: -145.179
Base-Backbone interact. energy: -0.005
local terms energy: -158.037303
where:
bonds (distance) C4'-P energy: -24.402
bonds (distance) P-C4' energy: -32.414
flat angles C4'-P-C4' energy: -29.078
flat angles P-C4'-P energy: -22.244
tors. eta vs tors. theta energy: -49.900
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 40
Temperature: 1.100000
Total energy: -514.160319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.160319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.738313 (E_RNA)
where:
Base-Base interactions energy: -362.524
where: short stacking energy: -144.292
Base-Backbone interact. energy: -0.148
local terms energy: -152.066050
where:
bonds (distance) C4'-P energy: -25.995
bonds (distance) P-C4' energy: -29.959
flat angles C4'-P-C4' energy: -28.686
flat angles P-C4'-P energy: -23.329
tors. eta vs tors. theta energy: -44.098
Dist. restrs. and SS energy: 0.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 40
Temperature: 1.150000
Total energy: -484.492148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.492148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.647483 (E_RNA)
where:
Base-Base interactions energy: -347.163
where: short stacking energy: -127.177
Base-Backbone interact. energy: -0.417
local terms energy: -138.067319
where:
bonds (distance) C4'-P energy: -18.923
bonds (distance) P-C4' energy: -29.021
flat angles C4'-P-C4' energy: -30.663
flat angles P-C4'-P energy: -20.944
tors. eta vs tors. theta energy: -38.516
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: 7, replica: 8
=====================================
Write number: 40
Temperature: 1.200000
Total energy: -458.299765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.299765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.842342 (E_RNA)
where:
Base-Base interactions energy: -336.220
where: short stacking energy: -125.869
Base-Backbone interact. energy: 1.465
local terms energy: -124.086620
where:
bonds (distance) C4'-P energy: -18.021
bonds (distance) P-C4' energy: -20.823
flat angles C4'-P-C4' energy: -30.046
flat angles P-C4'-P energy: -19.166
tors. eta vs tors. theta energy: -36.031
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 40
Temperature: 1.250000
Total energy: -370.753525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.753525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.935117 (E_RNA)
where:
Base-Base interactions energy: -268.263
where: short stacking energy: -102.181
Base-Backbone interact. energy: -0.501
local terms energy: -105.171743
where:
bonds (distance) C4'-P energy: -22.582
bonds (distance) P-C4' energy: -27.290
flat angles C4'-P-C4' energy: -20.620
flat angles P-C4'-P energy: -4.745
tors. eta vs tors. theta energy: -29.934
Dist. restrs. and SS energy: 3.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 40
Temperature: 1.300000
Total energy: -375.858445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.858445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.908752 (E_RNA)
where:
Base-Base interactions energy: -288.065
where: short stacking energy: -105.845
Base-Backbone interact. energy: 5.534
local terms energy: -100.377264
where:
bonds (distance) C4'-P energy: -19.633
bonds (distance) P-C4' energy: -24.259
flat angles C4'-P-C4' energy: -16.099
flat angles P-C4'-P energy: -14.685
tors. eta vs tors. theta energy: -25.701
Dist. restrs. and SS energy: 7.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 40
Temperature: 1.350000
Total energy: -375.197635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.197635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.715713 (E_RNA)
where:
Base-Base interactions energy: -259.205
where: short stacking energy: -90.838
Base-Backbone interact. energy: -0.206
local terms energy: -121.304318
where:
bonds (distance) C4'-P energy: -24.110
bonds (distance) P-C4' energy: -29.495
flat angles C4'-P-C4' energy: -20.750
flat angles P-C4'-P energy: -20.335
tors. eta vs tors. theta energy: -26.615
Dist. restrs. and SS energy: 5.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 41
Temperature: 0.900000
Total energy: -550.339504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.339504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.608007 (E_RNA)
where:
Base-Base interactions energy: -391.867
where: short stacking energy: -159.399
Base-Backbone interact. energy: -0.006
local terms energy: -158.735275
where:
bonds (distance) C4'-P energy: -27.428
bonds (distance) P-C4' energy: -23.161
flat angles C4'-P-C4' energy: -32.241
flat angles P-C4'-P energy: -23.636
tors. eta vs tors. theta energy: -52.269
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 41
Temperature: 0.950000
Total energy: -547.261283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.261283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.656893 (E_RNA)
where:
Base-Base interactions energy: -386.808
where: short stacking energy: -161.971
Base-Backbone interact. energy: -0.003
local terms energy: -161.507974
where:
bonds (distance) C4'-P energy: -27.140
bonds (distance) P-C4' energy: -28.099
flat angles C4'-P-C4' energy: -32.294
flat angles P-C4'-P energy: -23.119
tors. eta vs tors. theta energy: -50.856
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 41
Temperature: 1.000000
Total energy: -529.363270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.363270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.972726 (E_RNA)
where:
Base-Base interactions energy: -386.378
where: short stacking energy: -149.898
Base-Backbone interact. energy: -0.004
local terms energy: -143.591366
where:
bonds (distance) C4'-P energy: -19.000
bonds (distance) P-C4' energy: -29.934
flat angles C4'-P-C4' energy: -27.948
flat angles P-C4'-P energy: -18.543
tors. eta vs tors. theta energy: -48.166
Dist. restrs. and SS energy: 0.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 41
Temperature: 1.050000
Total energy: -515.746319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.746319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.976406 (E_RNA)
where:
Base-Base interactions energy: -368.343
where: short stacking energy: -144.197
Base-Backbone interact. energy: -0.011
local terms energy: -147.622322
where:
bonds (distance) C4'-P energy: -25.672
bonds (distance) P-C4' energy: -29.674
flat angles C4'-P-C4' energy: -30.899
flat angles P-C4'-P energy: -15.294
tors. eta vs tors. theta energy: -46.083
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: 5, replica: 5
=====================================
Write number: 41
Temperature: 1.100000
Total energy: -512.769904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.769904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.336162 (E_RNA)
where:
Base-Base interactions energy: -369.016
where: short stacking energy: -144.689
Base-Backbone interact. energy: -0.001
local terms energy: -144.319072
where:
bonds (distance) C4'-P energy: -25.708
bonds (distance) P-C4' energy: -26.275
flat angles C4'-P-C4' energy: -22.787
flat angles P-C4'-P energy: -23.173
tors. eta vs tors. theta energy: -46.375
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 41
Temperature: 1.150000
Total energy: -495.717954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.717954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.472123 (E_RNA)
where:
Base-Base interactions energy: -362.391
where: short stacking energy: -137.513
Base-Backbone interact. energy: 1.914
local terms energy: -135.995408
where:
bonds (distance) C4'-P energy: -25.995
bonds (distance) P-C4' energy: -22.208
flat angles C4'-P-C4' energy: -30.614
flat angles P-C4'-P energy: -18.971
tors. eta vs tors. theta energy: -38.207
Dist. restrs. and SS energy: 0.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 41
Temperature: 1.200000
Total energy: -449.610088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.610088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.658961 (E_RNA)
where:
Base-Base interactions energy: -318.132
where: short stacking energy: -125.337
Base-Backbone interact. energy: 2.929
local terms energy: -137.456159
where:
bonds (distance) C4'-P energy: -27.372
bonds (distance) P-C4' energy: -30.062
flat angles C4'-P-C4' energy: -30.398
flat angles P-C4'-P energy: -14.059
tors. eta vs tors. theta energy: -35.565
Dist. restrs. and SS energy: 3.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 41
Temperature: 1.250000
Total energy: -379.121510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.121510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.210759 (E_RNA)
where:
Base-Base interactions energy: -279.178
where: short stacking energy: -99.028
Base-Backbone interact. energy: 0.399
local terms energy: -105.431542
where:
bonds (distance) C4'-P energy: -15.689
bonds (distance) P-C4' energy: -27.448
flat angles C4'-P-C4' energy: -21.997
flat angles P-C4'-P energy: -15.934
tors. eta vs tors. theta energy: -24.363
Dist. restrs. and SS energy: 5.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 41
Temperature: 1.300000
Total energy: -408.341060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.341060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.495782 (E_RNA)
where:
Base-Base interactions energy: -291.931
where: short stacking energy: -116.038
Base-Backbone interact. energy: -0.473
local terms energy: -121.091585
where:
bonds (distance) C4'-P energy: -22.641
bonds (distance) P-C4' energy: -24.418
flat angles C4'-P-C4' energy: -21.710
flat angles P-C4'-P energy: -16.375
tors. eta vs tors. theta energy: -35.948
Dist. restrs. and SS energy: 5.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 41
Temperature: 1.350000
Total energy: -370.460733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.460733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.981966 (E_RNA)
where:
Base-Base interactions energy: -282.884
where: short stacking energy: -101.781
Base-Backbone interact. energy: 2.770
local terms energy: -93.868144
where:
bonds (distance) C4'-P energy: -17.068
bonds (distance) P-C4' energy: -21.606
flat angles C4'-P-C4' energy: -22.590
flat angles P-C4'-P energy: -12.186
tors. eta vs tors. theta energy: -20.417
Dist. restrs. and SS energy: 3.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 42
Temperature: 0.900000
Total energy: -545.741781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.741781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.070558 (E_RNA)
where:
Base-Base interactions energy: -390.148
where: short stacking energy: -156.524
Base-Backbone interact. energy: -0.000
local terms energy: -155.922661
where:
bonds (distance) C4'-P energy: -26.788
bonds (distance) P-C4' energy: -25.196
flat angles C4'-P-C4' energy: -32.287
flat angles P-C4'-P energy: -22.634
tors. eta vs tors. theta energy: -49.017
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: 2, replica: 1
=====================================
Write number: 42
Temperature: 0.950000
Total energy: -539.336024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.336024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.662630 (E_RNA)
where:
Base-Base interactions energy: -373.499
where: short stacking energy: -151.213
Base-Backbone interact. energy: -0.290
local terms energy: -165.873588
where:
bonds (distance) C4'-P energy: -27.161
bonds (distance) P-C4' energy: -32.119
flat angles C4'-P-C4' energy: -33.449
flat angles P-C4'-P energy: -26.841
tors. eta vs tors. theta energy: -46.303
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: 6
=====================================
Write number: 42
Temperature: 1.000000
Total energy: -533.029582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.029582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.918964 (E_RNA)
where:
Base-Base interactions energy: -379.639
where: short stacking energy: -151.619
Base-Backbone interact. energy: -0.001
local terms energy: -154.278991
where:
bonds (distance) C4'-P energy: -24.077
bonds (distance) P-C4' energy: -28.137
flat angles C4'-P-C4' energy: -28.507
flat angles P-C4'-P energy: -28.002
tors. eta vs tors. theta energy: -45.556
Dist. restrs. and SS energy: 0.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 42
Temperature: 1.050000
Total energy: -518.923158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.923158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.094420 (E_RNA)
where:
Base-Base interactions energy: -371.350
where: short stacking energy: -142.963
Base-Backbone interact. energy: -0.008
local terms energy: -150.325632
where:
bonds (distance) C4'-P energy: -25.232
bonds (distance) P-C4' energy: -25.875
flat angles C4'-P-C4' energy: -30.002
flat angles P-C4'-P energy: -21.025
tors. eta vs tors. theta energy: -48.191
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.590 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 42
Temperature: 1.100000
Total energy: -524.057272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.057272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.598343 (E_RNA)
where:
Base-Base interactions energy: -372.270
where: short stacking energy: -143.549
Base-Backbone interact. energy: -0.294
local terms energy: -152.033876
where:
bonds (distance) C4'-P energy: -22.880
bonds (distance) P-C4' energy: -24.783
flat angles C4'-P-C4' energy: -34.390
flat angles P-C4'-P energy: -19.005
tors. eta vs tors. theta energy: -50.976
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: 9
=====================================
Write number: 42
Temperature: 1.150000
Total energy: -503.566656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.566656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.880268 (E_RNA)
where:
Base-Base interactions energy: -365.489
where: short stacking energy: -136.703
Base-Backbone interact. energy: -0.382
local terms energy: -138.009405
where:
bonds (distance) C4'-P energy: -25.009
bonds (distance) P-C4' energy: -23.118
flat angles C4'-P-C4' energy: -30.631
flat angles P-C4'-P energy: -19.685
tors. eta vs tors. theta energy: -39.567
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 42
Temperature: 1.200000
Total energy: -445.289894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.289894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.339066 (E_RNA)
where:
Base-Base interactions energy: -318.455
where: short stacking energy: -116.864
Base-Backbone interact. energy: 0.214
local terms energy: -129.098001
where:
bonds (distance) C4'-P energy: -23.106
bonds (distance) P-C4' energy: -22.445
flat angles C4'-P-C4' energy: -27.683
flat angles P-C4'-P energy: -19.258
tors. eta vs tors. theta energy: -36.606
Dist. restrs. and SS energy: 2.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 42
Temperature: 1.250000
Total energy: -413.567261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.567261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.339630 (E_RNA)
where:
Base-Base interactions energy: -302.607
where: short stacking energy: -103.835
Base-Backbone interact. energy: 5.539
local terms energy: -120.271834
where:
bonds (distance) C4'-P energy: -23.398
bonds (distance) P-C4' energy: -23.446
flat angles C4'-P-C4' energy: -30.471
flat angles P-C4'-P energy: -17.249
tors. eta vs tors. theta energy: -25.708
Dist. restrs. and SS energy: 3.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 42
Temperature: 1.300000
Total energy: -397.459455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.459455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.066664 (E_RNA)
where:
Base-Base interactions energy: -291.361
where: short stacking energy: -111.369
Base-Backbone interact. energy: -0.948
local terms energy: -110.757818
where:
bonds (distance) C4'-P energy: -24.912
bonds (distance) P-C4' energy: -16.780
flat angles C4'-P-C4' energy: -21.261
flat angles P-C4'-P energy: -13.980
tors. eta vs tors. theta energy: -33.823
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: 10, replica: 4
=====================================
Write number: 42
Temperature: 1.350000
Total energy: -344.329822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.329822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.923261 (E_RNA)
where:
Base-Base interactions energy: -248.133
where: short stacking energy: -83.322
Base-Backbone interact. energy: 1.420
local terms energy: -106.210411
where:
bonds (distance) C4'-P energy: -13.507
bonds (distance) P-C4' energy: -27.020
flat angles C4'-P-C4' energy: -23.507
flat angles P-C4'-P energy: -17.905
tors. eta vs tors. theta energy: -24.272
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: 3
=====================================
Write number: 43
Temperature: 0.900000
Total energy: -553.446198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.446198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.647082 (E_RNA)
where:
Base-Base interactions energy: -392.972
where: short stacking energy: -159.863
Base-Backbone interact. energy: -0.012
local terms energy: -161.237181
where:
bonds (distance) C4'-P energy: -20.910
bonds (distance) P-C4' energy: -31.401
flat angles C4'-P-C4' energy: -34.134
flat angles P-C4'-P energy: -23.822
tors. eta vs tors. theta energy: -50.969
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 43
Temperature: 0.950000
Total energy: -541.213376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.213376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.374441 (E_RNA)
where:
Base-Base interactions energy: -385.183
where: short stacking energy: -150.969
Base-Backbone interact. energy: -0.005
local terms energy: -156.186389
where:
bonds (distance) C4'-P energy: -27.232
bonds (distance) P-C4' energy: -22.059
flat angles C4'-P-C4' energy: -37.135
flat angles P-C4'-P energy: -22.938
tors. eta vs tors. theta energy: -46.822
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 43
Temperature: 1.000000
Total energy: -531.849092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.849092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.607282 (E_RNA)
where:
Base-Base interactions energy: -374.847
where: short stacking energy: -145.490
Base-Backbone interact. energy: -0.003
local terms energy: -157.757113
where:
bonds (distance) C4'-P energy: -24.679
bonds (distance) P-C4' energy: -29.241
flat angles C4'-P-C4' energy: -33.101
flat angles P-C4'-P energy: -21.301
tors. eta vs tors. theta energy: -49.436
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: 4, replica: 10
=====================================
Write number: 43
Temperature: 1.050000
Total energy: -527.285441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.285441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.573862 (E_RNA)
where:
Base-Base interactions energy: -373.291
where: short stacking energy: -151.054
Base-Backbone interact. energy: -0.001
local terms energy: -155.538179
where:
bonds (distance) C4'-P energy: -26.628
bonds (distance) P-C4' energy: -23.895
flat angles C4'-P-C4' energy: -32.667
flat angles P-C4'-P energy: -23.021
tors. eta vs tors. theta energy: -49.326
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.257 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 43
Temperature: 1.100000
Total energy: -510.633804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.633804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.981720 (E_RNA)
where:
Base-Base interactions energy: -372.621
where: short stacking energy: -146.591
Base-Backbone interact. energy: -0.002
local terms energy: -138.358660
where:
bonds (distance) C4'-P energy: -22.093
bonds (distance) P-C4' energy: -27.847
flat angles C4'-P-C4' energy: -23.984
flat angles P-C4'-P energy: -18.809
tors. eta vs tors. theta energy: -45.626
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: 6, replica: 9
=====================================
Write number: 43
Temperature: 1.150000
Total energy: -484.775991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.775991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.254447 (E_RNA)
where:
Base-Base interactions energy: -350.623
where: short stacking energy: -131.731
Base-Backbone interact. energy: -0.250
local terms energy: -134.381418
where:
bonds (distance) C4'-P energy: -30.328
bonds (distance) P-C4' energy: -20.833
flat angles C4'-P-C4' energy: -23.273
flat angles P-C4'-P energy: -22.874
tors. eta vs tors. theta energy: -37.074
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 43
Temperature: 1.200000
Total energy: -440.566614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.566614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.604254 (E_RNA)
where:
Base-Base interactions energy: -319.155
where: short stacking energy: -125.780
Base-Backbone interact. energy: 0.978
local terms energy: -124.427346
where:
bonds (distance) C4'-P energy: -22.111
bonds (distance) P-C4' energy: -31.498
flat angles C4'-P-C4' energy: -27.749
flat angles P-C4'-P energy: -13.718
tors. eta vs tors. theta energy: -29.351
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: 8, replica: 2
=====================================
Write number: 43
Temperature: 1.250000
Total energy: -432.075321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.075321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.418748 (E_RNA)
where:
Base-Base interactions energy: -310.182
where: short stacking energy: -114.834
Base-Backbone interact. energy: -2.274
local terms energy: -124.962656
where:
bonds (distance) C4'-P energy: -25.249
bonds (distance) P-C4' energy: -26.094
flat angles C4'-P-C4' energy: -21.493
flat angles P-C4'-P energy: -17.500
tors. eta vs tors. theta energy: -34.627
Dist. restrs. and SS energy: 5.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 43
Temperature: 1.300000
Total energy: -391.116655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.116655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.492081 (E_RNA)
where:
Base-Base interactions energy: -268.598
where: short stacking energy: -91.273
Base-Backbone interact. energy: -0.249
local terms energy: -126.645759
where:
bonds (distance) C4'-P energy: -25.071
bonds (distance) P-C4' energy: -24.639
flat angles C4'-P-C4' energy: -24.234
flat angles P-C4'-P energy: -24.549
tors. eta vs tors. theta energy: -28.153
Dist. restrs. and SS energy: 4.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 43
Temperature: 1.350000
Total energy: -319.338762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.338762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.168440 (E_RNA)
where:
Base-Base interactions energy: -231.994
where: short stacking energy: -67.569
Base-Backbone interact. energy: 0.004
local terms energy: -96.178480
where:
bonds (distance) C4'-P energy: -22.021
bonds (distance) P-C4' energy: -24.808
flat angles C4'-P-C4' energy: -23.668
flat angles P-C4'-P energy: -10.335
tors. eta vs tors. theta energy: -15.347
Dist. restrs. and SS energy: 8.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 44
Temperature: 0.900000
Total energy: -551.301066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.301066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.781269 (E_RNA)
where:
Base-Base interactions energy: -386.300
where: short stacking energy: -148.091
Base-Backbone interact. energy: -0.295
local terms energy: -165.185745
where:
bonds (distance) C4'-P energy: -30.657
bonds (distance) P-C4' energy: -30.484
flat angles C4'-P-C4' energy: -34.070
flat angles P-C4'-P energy: -23.678
tors. eta vs tors. theta energy: -46.297
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 44
Temperature: 0.950000
Total energy: -537.077405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.077405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.322840 (E_RNA)
where:
Base-Base interactions energy: -376.640
where: short stacking energy: -150.300
Base-Backbone interact. energy: -0.001
local terms energy: -160.682223
where:
bonds (distance) C4'-P energy: -24.362
bonds (distance) P-C4' energy: -32.087
flat angles C4'-P-C4' energy: -30.826
flat angles P-C4'-P energy: -26.383
tors. eta vs tors. theta energy: -47.024
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 44
Temperature: 1.000000
Total energy: -533.297955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.297955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.558986 (E_RNA)
where:
Base-Base interactions energy: -381.390
where: short stacking energy: -144.433
Base-Backbone interact. energy: -0.006
local terms energy: -153.162853
where:
bonds (distance) C4'-P energy: -27.319
bonds (distance) P-C4' energy: -21.750
flat angles C4'-P-C4' energy: -32.198
flat angles P-C4'-P energy: -21.041
tors. eta vs tors. theta energy: -50.856
Dist. restrs. and SS energy: 1.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 44
Temperature: 1.050000
Total energy: -527.345770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.345770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.958582 (E_RNA)
where:
Base-Base interactions energy: -375.209
where: short stacking energy: -156.686
Base-Backbone interact. energy: -0.037
local terms energy: -152.713168
where:
bonds (distance) C4'-P energy: -31.765
bonds (distance) P-C4' energy: -19.827
flat angles C4'-P-C4' energy: -30.160
flat angles P-C4'-P energy: -21.339
tors. eta vs tors. theta energy: -49.622
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: 5
=====================================
Write number: 44
Temperature: 1.100000
Total energy: -515.151773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.151773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.736647 (E_RNA)
where:
Base-Base interactions energy: -366.708
where: short stacking energy: -142.438
Base-Backbone interact. energy: -0.007
local terms energy: -149.022333
where:
bonds (distance) C4'-P energy: -23.719
bonds (distance) P-C4' energy: -23.198
flat angles C4'-P-C4' energy: -30.906
flat angles P-C4'-P energy: -22.088
tors. eta vs tors. theta energy: -49.112
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 44
Temperature: 1.150000
Total energy: -484.884121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.884121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.199232 (E_RNA)
where:
Base-Base interactions energy: -343.774
where: short stacking energy: -126.140
Base-Backbone interact. energy: 0.301
local terms energy: -141.784482
where:
bonds (distance) C4'-P energy: -26.090
bonds (distance) P-C4' energy: -30.224
flat angles C4'-P-C4' energy: -25.979
flat angles P-C4'-P energy: -24.808
tors. eta vs tors. theta energy: -34.682
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 44
Temperature: 1.200000
Total energy: -427.594304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.594304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.342572 (E_RNA)
where:
Base-Base interactions energy: -305.248
where: short stacking energy: -112.636
Base-Backbone interact. energy: -1.613
local terms energy: -126.481557
where:
bonds (distance) C4'-P energy: -17.429
bonds (distance) P-C4' energy: -21.726
flat angles C4'-P-C4' energy: -30.069
flat angles P-C4'-P energy: -22.317
tors. eta vs tors. theta energy: -34.941
Dist. restrs. and SS energy: 5.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 44
Temperature: 1.250000
Total energy: -432.282010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.282010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.544457 (E_RNA)
where:
Base-Base interactions energy: -309.178
where: short stacking energy: -119.695
Base-Backbone interact. energy: -0.829
local terms energy: -127.537826
where:
bonds (distance) C4'-P energy: -19.469
bonds (distance) P-C4' energy: -24.199
flat angles C4'-P-C4' energy: -31.553
flat angles P-C4'-P energy: -18.841
tors. eta vs tors. theta energy: -33.475
Dist. restrs. and SS energy: 5.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 44
Temperature: 1.300000
Total energy: -370.208830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.208830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.370258 (E_RNA)
where:
Base-Base interactions energy: -276.452
where: short stacking energy: -101.211
Base-Backbone interact. energy: -0.540
local terms energy: -97.378565
where:
bonds (distance) C4'-P energy: -24.864
bonds (distance) P-C4' energy: -20.792
flat angles C4'-P-C4' energy: -20.336
flat angles P-C4'-P energy: -11.922
tors. eta vs tors. theta energy: -19.464
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: 10, replica: 7
=====================================
Write number: 44
Temperature: 1.350000
Total energy: -348.212971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.212971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.706608 (E_RNA)
where:
Base-Base interactions energy: -258.936
where: short stacking energy: -82.202
Base-Backbone interact. energy: 1.102
local terms energy: -97.872854
where:
bonds (distance) C4'-P energy: -28.052
bonds (distance) P-C4' energy: -19.789
flat angles C4'-P-C4' energy: -18.057
flat angles P-C4'-P energy: -11.319
tors. eta vs tors. theta energy: -20.656
Dist. restrs. and SS energy: 7.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 45
Temperature: 0.900000
Total energy: -544.547511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.547511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.989635 (E_RNA)
where:
Base-Base interactions energy: -387.897
where: short stacking energy: -153.191
Base-Backbone interact. energy: -0.002
local terms energy: -157.090176
where:
bonds (distance) C4'-P energy: -26.139
bonds (distance) P-C4' energy: -25.688
flat angles C4'-P-C4' energy: -33.126
flat angles P-C4'-P energy: -23.729
tors. eta vs tors. theta energy: -48.408
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 45
Temperature: 0.950000
Total energy: -544.016755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.016755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.286442 (E_RNA)
where:
Base-Base interactions energy: -390.652
where: short stacking energy: -150.083
Base-Backbone interact. energy: -0.001
local terms energy: -153.633771
where:
bonds (distance) C4'-P energy: -27.925
bonds (distance) P-C4' energy: -28.899
flat angles C4'-P-C4' energy: -30.521
flat angles P-C4'-P energy: -19.449
tors. eta vs tors. theta energy: -46.840
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: 3, replica: 10
=====================================
Write number: 45
Temperature: 1.000000
Total energy: -521.237559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.237559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.595883 (E_RNA)
where:
Base-Base interactions energy: -368.527
where: short stacking energy: -141.602
Base-Backbone interact. energy: -0.003
local terms energy: -153.065957
where:
bonds (distance) C4'-P energy: -28.649
bonds (distance) P-C4' energy: -30.944
flat angles C4'-P-C4' energy: -24.307
flat angles P-C4'-P energy: -24.284
tors. eta vs tors. theta energy: -44.881
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 45
Temperature: 1.050000
Total energy: -518.214490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.214490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.820530 (E_RNA)
where:
Base-Base interactions energy: -372.389
where: short stacking energy: -146.498
Base-Backbone interact. energy: -0.175
local terms energy: -149.256928
where:
bonds (distance) C4'-P energy: -23.991
bonds (distance) P-C4' energy: -27.169
flat angles C4'-P-C4' energy: -29.299
flat angles P-C4'-P energy: -21.787
tors. eta vs tors. theta energy: -47.011
Dist. restrs. and SS energy: 3.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 45
Temperature: 1.100000
Total energy: -512.146269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.146269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.950431 (E_RNA)
where:
Base-Base interactions energy: -370.510
where: short stacking energy: -143.654
Base-Backbone interact. energy: 2.569
local terms energy: -146.010122
where:
bonds (distance) C4'-P energy: -26.993
bonds (distance) P-C4' energy: -26.563
flat angles C4'-P-C4' energy: -27.927
flat angles P-C4'-P energy: -17.972
tors. eta vs tors. theta energy: -46.555
Dist. restrs. and SS energy: 1.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 45
Temperature: 1.150000
Total energy: -477.243375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.243375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.208105 (E_RNA)
where:
Base-Base interactions energy: -341.257
where: short stacking energy: -132.759
Base-Backbone interact. energy: 0.008
local terms energy: -136.959596
where:
bonds (distance) C4'-P energy: -22.532
bonds (distance) P-C4' energy: -31.288
flat angles C4'-P-C4' energy: -26.361
flat angles P-C4'-P energy: -18.925
tors. eta vs tors. theta energy: -37.854
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: 2
=====================================
Write number: 45
Temperature: 1.200000
Total energy: -443.161243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.161243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.644867 (E_RNA)
where:
Base-Base interactions energy: -311.929
where: short stacking energy: -113.516
Base-Backbone interact. energy: -0.338
local terms energy: -134.378077
where:
bonds (distance) C4'-P energy: -24.712
bonds (distance) P-C4' energy: -23.222
flat angles C4'-P-C4' energy: -26.392
flat angles P-C4'-P energy: -22.045
tors. eta vs tors. theta energy: -38.007
Dist. restrs. and SS energy: 3.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 45
Temperature: 1.250000
Total energy: -365.178936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.178936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.278517 (E_RNA)
where:
Base-Base interactions energy: -269.629
where: short stacking energy: -97.481
Base-Backbone interact. energy: -0.185
local terms energy: -102.464788
where:
bonds (distance) C4'-P energy: -20.717
bonds (distance) P-C4' energy: -19.282
flat angles C4'-P-C4' energy: -25.215
flat angles P-C4'-P energy: -14.057
tors. eta vs tors. theta energy: -23.195
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: 9, replica: 8
=====================================
Write number: 45
Temperature: 1.300000
Total energy: -416.171941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.171941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.310710 (E_RNA)
where:
Base-Base interactions energy: -294.701
where: short stacking energy: -108.812
Base-Backbone interact. energy: 1.910
local terms energy: -127.519408
where:
bonds (distance) C4'-P energy: -26.856
bonds (distance) P-C4' energy: -22.023
flat angles C4'-P-C4' energy: -26.374
flat angles P-C4'-P energy: -14.793
tors. eta vs tors. theta energy: -37.474
Dist. restrs. and SS energy: 4.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 45
Temperature: 1.350000
Total energy: -324.203535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.203535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.144087 (E_RNA)
where:
Base-Base interactions energy: -239.345
where: short stacking energy: -83.556
Base-Backbone interact. energy: 1.673
local terms energy: -95.339217
where:
bonds (distance) C4'-P energy: -23.353
bonds (distance) P-C4' energy: -21.778
flat angles C4'-P-C4' energy: -20.681
flat angles P-C4'-P energy: -7.439
tors. eta vs tors. theta energy: -22.088
Dist. restrs. and SS energy: 7.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.868 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 46
Temperature: 0.900000
Total energy: -546.192577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.192577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.951191 (E_RNA)
where:
Base-Base interactions energy: -380.734
where: short stacking energy: -158.935
Base-Backbone interact. energy: -0.019
local terms energy: -166.198500
where:
bonds (distance) C4'-P energy: -29.605
bonds (distance) P-C4' energy: -30.153
flat angles C4'-P-C4' energy: -34.708
flat angles P-C4'-P energy: -22.736
tors. eta vs tors. theta energy: -48.997
Dist. restrs. and SS energy: 0.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 46
Temperature: 0.950000
Total energy: -540.132531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.132531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.277421 (E_RNA)
where:
Base-Base interactions energy: -386.923
where: short stacking energy: -155.020
Base-Backbone interact. energy: -0.001
local terms energy: -153.353111
where:
bonds (distance) C4'-P energy: -29.508
bonds (distance) P-C4' energy: -24.189
flat angles C4'-P-C4' energy: -27.382
flat angles P-C4'-P energy: -23.431
tors. eta vs tors. theta energy: -48.844
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 46
Temperature: 1.000000
Total energy: -530.524756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.524756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.666769 (E_RNA)
where:
Base-Base interactions energy: -371.058
where: short stacking energy: -139.722
Base-Backbone interact. energy: -0.044
local terms energy: -159.564743
where:
bonds (distance) C4'-P energy: -31.832
bonds (distance) P-C4' energy: -26.548
flat angles C4'-P-C4' energy: -29.550
flat angles P-C4'-P energy: -23.088
tors. eta vs tors. theta energy: -48.547
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 46
Temperature: 1.050000
Total energy: -513.626036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.626036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.079004 (E_RNA)
where:
Base-Base interactions energy: -368.334
where: short stacking energy: -144.273
Base-Backbone interact. energy: -0.029
local terms energy: -146.716255
where:
bonds (distance) C4'-P energy: -27.216
bonds (distance) P-C4' energy: -17.776
flat angles C4'-P-C4' energy: -29.264
flat angles P-C4'-P energy: -24.803
tors. eta vs tors. theta energy: -47.656
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: 5, replica: 9
=====================================
Write number: 46
Temperature: 1.100000
Total energy: -502.294016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.294016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.022522 (E_RNA)
where:
Base-Base interactions energy: -362.123
where: short stacking energy: -137.045
Base-Backbone interact. energy: 0.957
local terms energy: -141.856433
where:
bonds (distance) C4'-P energy: -20.274
bonds (distance) P-C4' energy: -29.673
flat angles C4'-P-C4' energy: -27.038
flat angles P-C4'-P energy: -21.276
tors. eta vs tors. theta energy: -43.596
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: 5
=====================================
Write number: 46
Temperature: 1.150000
Total energy: -508.131246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.131246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.286588 (E_RNA)
where:
Base-Base interactions energy: -368.017
where: short stacking energy: -137.487
Base-Backbone interact. energy: -0.187
local terms energy: -141.082497
where:
bonds (distance) C4'-P energy: -24.815
bonds (distance) P-C4' energy: -26.456
flat angles C4'-P-C4' energy: -27.814
flat angles P-C4'-P energy: -18.209
tors. eta vs tors. theta energy: -43.788
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: 7, replica: 2
=====================================
Write number: 46
Temperature: 1.200000
Total energy: -440.258132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.258132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.345697 (E_RNA)
where:
Base-Base interactions energy: -314.552
where: short stacking energy: -116.302
Base-Backbone interact. energy: -0.047
local terms energy: -127.747247
where:
bonds (distance) C4'-P energy: -28.016
bonds (distance) P-C4' energy: -18.202
flat angles C4'-P-C4' energy: -27.485
flat angles P-C4'-P energy: -16.738
tors. eta vs tors. theta energy: -37.305
Dist. restrs. and SS energy: 2.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 46
Temperature: 1.250000
Total energy: -381.734030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.734030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.074149 (E_RNA)
where:
Base-Base interactions energy: -280.659
where: short stacking energy: -96.835
Base-Backbone interact. energy: 2.389
local terms energy: -106.804166
where:
bonds (distance) C4'-P energy: -24.941
bonds (distance) P-C4' energy: -25.185
flat angles C4'-P-C4' energy: -22.481
flat angles P-C4'-P energy: -12.692
tors. eta vs tors. theta energy: -21.506
Dist. restrs. and SS energy: 3.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 46
Temperature: 1.300000
Total energy: -419.785496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.785496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.768299 (E_RNA)
where:
Base-Base interactions energy: -298.987
where: short stacking energy: -117.672
Base-Backbone interact. energy: -0.025
local terms energy: -124.756200
where:
bonds (distance) C4'-P energy: -15.769
bonds (distance) P-C4' energy: -20.713
flat angles C4'-P-C4' energy: -30.052
flat angles P-C4'-P energy: -21.923
tors. eta vs tors. theta energy: -36.300
Dist. restrs. and SS energy: 3.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 46
Temperature: 1.350000
Total energy: -313.784922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.784922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.500493 (E_RNA)
where:
Base-Base interactions energy: -226.827
where: short stacking energy: -86.493
Base-Backbone interact. energy: -0.750
local terms energy: -94.923535
where:
bonds (distance) C4'-P energy: -21.982
bonds (distance) P-C4' energy: -21.472
flat angles C4'-P-C4' energy: -22.917
flat angles P-C4'-P energy: -10.290
tors. eta vs tors. theta energy: -18.263
Dist. restrs. and SS energy: 8.716 (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: 6
=====================================
Write number: 47
Temperature: 0.900000
Total energy: -531.927659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.927659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.315921 (E_RNA)
where:
Base-Base interactions energy: -377.560
where: short stacking energy: -150.113
Base-Backbone interact. energy: -0.012
local terms energy: -154.743268
where:
bonds (distance) C4'-P energy: -27.605
bonds (distance) P-C4' energy: -28.500
flat angles C4'-P-C4' energy: -31.814
flat angles P-C4'-P energy: -21.834
tors. eta vs tors. theta energy: -44.989
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: 2, replica: 3
=====================================
Write number: 47
Temperature: 0.950000
Total energy: -538.039119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.039119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.261168 (E_RNA)
where:
Base-Base interactions energy: -386.176
where: short stacking energy: -152.561
Base-Backbone interact. energy: -0.003
local terms energy: -153.325555
where:
bonds (distance) C4'-P energy: -26.326
bonds (distance) P-C4' energy: -27.999
flat angles C4'-P-C4' energy: -30.982
flat angles P-C4'-P energy: -20.447
tors. eta vs tors. theta energy: -47.570
Dist. restrs. and SS energy: 1.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 47
Temperature: 1.000000
Total energy: -526.297965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.297965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.701998 (E_RNA)
where:
Base-Base interactions energy: -372.645
where: short stacking energy: -149.756
Base-Backbone interact. energy: -0.000
local terms energy: -154.056522
where:
bonds (distance) C4'-P energy: -24.314
bonds (distance) P-C4' energy: -26.500
flat angles C4'-P-C4' energy: -32.521
flat angles P-C4'-P energy: -23.130
tors. eta vs tors. theta energy: -47.592
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 47
Temperature: 1.050000
Total energy: -524.879106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.879106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.219229 (E_RNA)
where:
Base-Base interactions energy: -372.095
where: short stacking energy: -150.357
Base-Backbone interact. energy: -0.014
local terms energy: -153.110227
where:
bonds (distance) C4'-P energy: -25.427
bonds (distance) P-C4' energy: -29.307
flat angles C4'-P-C4' energy: -31.124
flat angles P-C4'-P energy: -19.601
tors. eta vs tors. theta energy: -47.651
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 47
Temperature: 1.100000
Total energy: -494.600518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.600518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.567027 (E_RNA)
where:
Base-Base interactions energy: -351.770
where: short stacking energy: -130.941
Base-Backbone interact. energy: -1.470
local terms energy: -144.651276
where:
bonds (distance) C4'-P energy: -25.585
bonds (distance) P-C4' energy: -27.662
flat angles C4'-P-C4' energy: -26.144
flat angles P-C4'-P energy: -22.277
tors. eta vs tors. theta energy: -42.984
Dist. restrs. and SS energy: 0.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.325 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 47
Temperature: 1.150000
Total energy: -502.996611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.996611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.647017 (E_RNA)
where:
Base-Base interactions energy: -359.238
where: short stacking energy: -140.909
Base-Backbone interact. energy: -0.002
local terms energy: -144.407260
where:
bonds (distance) C4'-P energy: -27.199
bonds (distance) P-C4' energy: -24.266
flat angles C4'-P-C4' energy: -30.864
flat angles P-C4'-P energy: -21.604
tors. eta vs tors. theta energy: -40.474
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: 2
=====================================
Write number: 47
Temperature: 1.200000
Total energy: -425.925315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.925315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.971453 (E_RNA)
where:
Base-Base interactions energy: -314.534
where: short stacking energy: -114.245
Base-Backbone interact. energy: -0.492
local terms energy: -117.945505
where:
bonds (distance) C4'-P energy: -25.489
bonds (distance) P-C4' energy: -20.866
flat angles C4'-P-C4' energy: -22.873
flat angles P-C4'-P energy: -17.613
tors. eta vs tors. theta energy: -31.105
Dist. restrs. and SS energy: 7.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 47
Temperature: 1.250000
Total energy: -421.030663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.030663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.265069 (E_RNA)
where:
Base-Base interactions energy: -296.341
where: short stacking energy: -113.056
Base-Backbone interact. energy: -1.674
local terms energy: -126.250120
where:
bonds (distance) C4'-P energy: -22.757
bonds (distance) P-C4' energy: -20.138
flat angles C4'-P-C4' energy: -25.815
flat angles P-C4'-P energy: -17.877
tors. eta vs tors. theta energy: -39.663
Dist. restrs. and SS energy: 3.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 47
Temperature: 1.300000
Total energy: -344.166287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.166287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.016177 (E_RNA)
where:
Base-Base interactions energy: -252.447
where: short stacking energy: -96.133
Base-Backbone interact. energy: 5.252
local terms energy: -103.011629
where:
bonds (distance) C4'-P energy: -23.620
bonds (distance) P-C4' energy: -20.521
flat angles C4'-P-C4' energy: -23.226
flat angles P-C4'-P energy: -16.002
tors. eta vs tors. theta energy: -19.643
Dist. restrs. and SS energy: 5.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 47
Temperature: 1.350000
Total energy: -359.480602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.480602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.566118 (E_RNA)
where:
Base-Base interactions energy: -255.994
where: short stacking energy: -92.044
Base-Backbone interact. energy: 1.687
local terms energy: -110.259156
where:
bonds (distance) C4'-P energy: -14.360
bonds (distance) P-C4' energy: -23.402
flat angles C4'-P-C4' energy: -26.512
flat angles P-C4'-P energy: -17.866
tors. eta vs tors. theta energy: -28.119
Dist. restrs. and SS energy: 5.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 48
Temperature: 0.900000
Total energy: -538.516510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.516510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.144772 (E_RNA)
where:
Base-Base interactions energy: -380.971
where: short stacking energy: -152.768
Base-Backbone interact. energy: -0.001
local terms energy: -158.441916
where:
bonds (distance) C4'-P energy: -24.684
bonds (distance) P-C4' energy: -24.864
flat angles C4'-P-C4' energy: -30.868
flat angles P-C4'-P energy: -28.324
tors. eta vs tors. theta energy: -49.702
Dist. restrs. and SS energy: 0.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 48
Temperature: 0.950000
Total energy: -532.070323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.070323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.941405 (E_RNA)
where:
Base-Base interactions energy: -366.857
where: short stacking energy: -149.974
Base-Backbone interact. energy: -0.400
local terms energy: -165.684684
where:
bonds (distance) C4'-P energy: -31.388
bonds (distance) P-C4' energy: -30.477
flat angles C4'-P-C4' energy: -29.516
flat angles P-C4'-P energy: -26.552
tors. eta vs tors. theta energy: -47.751
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: 3, replica: 1
=====================================
Write number: 48
Temperature: 1.000000
Total energy: -530.724030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.724030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.126110 (E_RNA)
where:
Base-Base interactions energy: -368.588
where: short stacking energy: -145.313
Base-Backbone interact. energy: -0.007
local terms energy: -162.532032
where:
bonds (distance) C4'-P energy: -26.222
bonds (distance) P-C4' energy: -33.551
flat angles C4'-P-C4' energy: -31.162
flat angles P-C4'-P energy: -26.991
tors. eta vs tors. theta energy: -44.606
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 48
Temperature: 1.050000
Total energy: -531.584791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.584791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.892416 (E_RNA)
where:
Base-Base interactions energy: -377.806
where: short stacking energy: -149.073
Base-Backbone interact. energy: -0.009
local terms energy: -154.077534
where:
bonds (distance) C4'-P energy: -26.254
bonds (distance) P-C4' energy: -31.086
flat angles C4'-P-C4' energy: -27.828
flat angles P-C4'-P energy: -20.960
tors. eta vs tors. theta energy: -47.950
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 48
Temperature: 1.100000
Total energy: -492.449579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.449579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.546585 (E_RNA)
where:
Base-Base interactions energy: -351.528
where: short stacking energy: -127.270
Base-Backbone interact. energy: -0.090
local terms energy: -145.455670
where:
bonds (distance) C4'-P energy: -25.967
bonds (distance) P-C4' energy: -27.877
flat angles C4'-P-C4' energy: -26.499
flat angles P-C4'-P energy: -20.673
tors. eta vs tors. theta energy: -44.440
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.527 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 48
Temperature: 1.150000
Total energy: -508.597297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.597297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.085840 (E_RNA)
where:
Base-Base interactions energy: -359.773
where: short stacking energy: -139.195
Base-Backbone interact. energy: -0.475
local terms energy: -149.542376
where:
bonds (distance) C4'-P energy: -29.042
bonds (distance) P-C4' energy: -29.527
flat angles C4'-P-C4' energy: -27.730
flat angles P-C4'-P energy: -17.221
tors. eta vs tors. theta energy: -46.023
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 48
Temperature: 1.200000
Total energy: -435.447805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.447805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.152484 (E_RNA)
where:
Base-Base interactions energy: -313.700
where: short stacking energy: -116.676
Base-Backbone interact. energy: 0.330
local terms energy: -130.783091
where:
bonds (distance) C4'-P energy: -25.949
bonds (distance) P-C4' energy: -23.229
flat angles C4'-P-C4' energy: -28.293
flat angles P-C4'-P energy: -17.945
tors. eta vs tors. theta energy: -35.367
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: 8, replica: 8
=====================================
Write number: 48
Temperature: 1.250000
Total energy: -430.381824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.381824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.737159 (E_RNA)
where:
Base-Base interactions energy: -313.563
where: short stacking energy: -114.629
Base-Backbone interact. energy: 0.497
local terms energy: -119.671589
where:
bonds (distance) C4'-P energy: -21.296
bonds (distance) P-C4' energy: -23.090
flat angles C4'-P-C4' energy: -22.491
flat angles P-C4'-P energy: -16.898
tors. eta vs tors. theta energy: -35.897
Dist. restrs. and SS energy: 2.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 48
Temperature: 1.300000
Total energy: -358.414897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.414897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.056176 (E_RNA)
where:
Base-Base interactions energy: -254.083
where: short stacking energy: -92.582
Base-Backbone interact. energy: -2.018
local terms energy: -106.955860
where:
bonds (distance) C4'-P energy: -19.705
bonds (distance) P-C4' energy: -18.645
flat angles C4'-P-C4' energy: -28.081
flat angles P-C4'-P energy: -14.412
tors. eta vs tors. theta energy: -26.113
Dist. restrs. and SS energy: 4.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 48
Temperature: 1.350000
Total energy: -330.296571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.296571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.058991 (E_RNA)
where:
Base-Base interactions energy: -240.116
where: short stacking energy: -81.621
Base-Backbone interact. energy: -1.111
local terms energy: -97.832411
where:
bonds (distance) C4'-P energy: -23.823
bonds (distance) P-C4' energy: -21.736
flat angles C4'-P-C4' energy: -21.666
flat angles P-C4'-P energy: -14.485
tors. eta vs tors. theta energy: -16.123
Dist. restrs. and SS energy: 8.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 49
Temperature: 0.900000
Total energy: -546.022844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.022844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.379700 (E_RNA)
where:
Base-Base interactions energy: -386.302
where: short stacking energy: -150.377
Base-Backbone interact. energy: -0.001
local terms energy: -160.076797
where:
bonds (distance) C4'-P energy: -29.164
bonds (distance) P-C4' energy: -29.584
flat angles C4'-P-C4' energy: -29.396
flat angles P-C4'-P energy: -24.392
tors. eta vs tors. theta energy: -47.541
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 49
Temperature: 0.950000
Total energy: -539.905344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.905344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.089227 (E_RNA)
where:
Base-Base interactions energy: -384.207
where: short stacking energy: -156.064
Base-Backbone interact. energy: -0.002
local terms energy: -155.880186
where:
bonds (distance) C4'-P energy: -26.123
bonds (distance) P-C4' energy: -25.837
flat angles C4'-P-C4' energy: -28.479
flat angles P-C4'-P energy: -24.801
tors. eta vs tors. theta energy: -50.640
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 49
Temperature: 1.000000
Total energy: -533.668172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.668172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.416464 (E_RNA)
where:
Base-Base interactions energy: -379.641
where: short stacking energy: -144.880
Base-Backbone interact. energy: -0.054
local terms energy: -155.568939
where:
bonds (distance) C4'-P energy: -24.893
bonds (distance) P-C4' energy: -29.522
flat angles C4'-P-C4' energy: -31.665
flat angles P-C4'-P energy: -26.149
tors. eta vs tors. theta energy: -43.339
Dist. restrs. and SS energy: 0.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 49
Temperature: 1.050000
Total energy: -528.484295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.484295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.901184 (E_RNA)
where:
Base-Base interactions energy: -382.500
where: short stacking energy: -150.281
Base-Backbone interact. energy: -0.166
local terms energy: -146.235186
where:
bonds (distance) C4'-P energy: -21.250
bonds (distance) P-C4' energy: -25.062
flat angles C4'-P-C4' energy: -32.186
flat angles P-C4'-P energy: -21.455
tors. eta vs tors. theta energy: -46.281
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 49
Temperature: 1.100000
Total energy: -500.223594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.223594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.083904 (E_RNA)
where:
Base-Base interactions energy: -349.855
where: short stacking energy: -130.139
Base-Backbone interact. energy: -0.401
local terms energy: -151.003268
where:
bonds (distance) C4'-P energy: -29.368
bonds (distance) P-C4' energy: -28.398
flat angles C4'-P-C4' energy: -29.182
flat angles P-C4'-P energy: -17.491
tors. eta vs tors. theta energy: -46.564
Dist. restrs. and SS energy: 0.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 49
Temperature: 1.150000
Total energy: -518.996806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.996806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.499861 (E_RNA)
where:
Base-Base interactions energy: -364.124
where: short stacking energy: -136.527
Base-Backbone interact. energy: -0.010
local terms energy: -155.365438
where:
bonds (distance) C4'-P energy: -24.871
bonds (distance) P-C4' energy: -30.447
flat angles C4'-P-C4' energy: -28.205
flat angles P-C4'-P energy: -23.927
tors. eta vs tors. theta energy: -47.916
Dist. restrs. and SS energy: 0.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 49
Temperature: 1.200000
Total energy: -439.029408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.029408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.129523 (E_RNA)
where:
Base-Base interactions energy: -315.826
where: short stacking energy: -122.481
Base-Backbone interact. energy: -0.677
local terms energy: -130.625894
where:
bonds (distance) C4'-P energy: -25.509
bonds (distance) P-C4' energy: -30.487
flat angles C4'-P-C4' energy: -24.706
flat angles P-C4'-P energy: -17.082
tors. eta vs tors. theta energy: -32.842
Dist. restrs. and SS energy: 8.100 (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: 8
=====================================
Write number: 49
Temperature: 1.250000
Total energy: -433.026763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.026763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.689945 (E_RNA)
where:
Base-Base interactions energy: -327.988
where: short stacking energy: -119.839
Base-Backbone interact. energy: -0.084
local terms energy: -106.996696
where:
bonds (distance) C4'-P energy: -15.434
bonds (distance) P-C4' energy: -18.753
flat angles C4'-P-C4' energy: -20.575
flat angles P-C4'-P energy: -18.685
tors. eta vs tors. theta energy: -33.550
Dist. restrs. and SS energy: 0.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.379 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 49
Temperature: 1.300000
Total energy: -359.828789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.828789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.759534 (E_RNA)
where:
Base-Base interactions energy: -266.451
where: short stacking energy: -94.141
Base-Backbone interact. energy: 1.522
local terms energy: -101.595346
where:
bonds (distance) C4'-P energy: -21.300
bonds (distance) P-C4' energy: -23.389
flat angles C4'-P-C4' energy: -18.848
flat angles P-C4'-P energy: -14.646
tors. eta vs tors. theta energy: -23.413
Dist. restrs. and SS energy: 4.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.765 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 49
Temperature: 1.350000
Total energy: -319.061258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.061258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.723740 (E_RNA)
where:
Base-Base interactions energy: -233.936
where: short stacking energy: -79.984
Base-Backbone interact. energy: 1.387
local terms energy: -91.175673
where:
bonds (distance) C4'-P energy: -23.825
bonds (distance) P-C4' energy: -17.012
flat angles C4'-P-C4' energy: -23.145
flat angles P-C4'-P energy: -13.243
tors. eta vs tors. theta energy: -13.950
Dist. restrs. and SS energy: 4.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 50
Temperature: 0.900000
Total energy: -550.640532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.640532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.736936 (E_RNA)
where:
Base-Base interactions energy: -392.081
where: short stacking energy: -151.257
Base-Backbone interact. energy: -0.059
local terms energy: -158.596189
where:
bonds (distance) C4'-P energy: -30.002
bonds (distance) P-C4' energy: -29.008
flat angles C4'-P-C4' energy: -31.660
flat angles P-C4'-P energy: -18.972
tors. eta vs tors. theta energy: -48.955
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 50
Temperature: 0.950000
Total energy: -532.538850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.538850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.926721 (E_RNA)
where:
Base-Base interactions energy: -380.167
where: short stacking energy: -148.466
Base-Backbone interact. energy: -0.002
local terms energy: -153.324626
where:
bonds (distance) C4'-P energy: -29.976
bonds (distance) P-C4' energy: -23.810
flat angles C4'-P-C4' energy: -29.813
flat angles P-C4'-P energy: -21.596
tors. eta vs tors. theta energy: -48.130
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 50
Temperature: 1.000000
Total energy: -532.761925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.761925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.135544 (E_RNA)
where:
Base-Base interactions energy: -373.504
where: short stacking energy: -149.825
Base-Backbone interact. energy: -0.589
local terms energy: -160.434626
where:
bonds (distance) C4'-P energy: -27.907
bonds (distance) P-C4' energy: -29.397
flat angles C4'-P-C4' energy: -33.619
flat angles P-C4'-P energy: -22.371
tors. eta vs tors. theta energy: -47.141
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.392 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 50
Temperature: 1.050000
Total energy: -520.158873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.158873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.348231 (E_RNA)
where:
Base-Base interactions energy: -366.293
where: short stacking energy: -140.328
Base-Backbone interact. energy: -0.030
local terms energy: -154.025766
where:
bonds (distance) C4'-P energy: -20.615
bonds (distance) P-C4' energy: -30.372
flat angles C4'-P-C4' energy: -31.720
flat angles P-C4'-P energy: -25.026
tors. eta vs tors. theta energy: -46.292
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 50
Temperature: 1.100000
Total energy: -518.307432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.307432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.807974 (E_RNA)
where:
Base-Base interactions energy: -361.390
where: short stacking energy: -142.845
Base-Backbone interact. energy: -0.039
local terms energy: -157.379549
where:
bonds (distance) C4'-P energy: -19.478
bonds (distance) P-C4' energy: -30.591
flat angles C4'-P-C4' energy: -32.043
flat angles P-C4'-P energy: -26.710
tors. eta vs tors. theta energy: -48.557
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 50
Temperature: 1.150000
Total energy: -483.671406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.671406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.580616 (E_RNA)
where:
Base-Base interactions energy: -335.474
where: short stacking energy: -120.995
Base-Backbone interact. energy: -0.293
local terms energy: -148.989052
where:
bonds (distance) C4'-P energy: -25.374
bonds (distance) P-C4' energy: -32.371
flat angles C4'-P-C4' energy: -29.085
flat angles P-C4'-P energy: -18.325
tors. eta vs tors. theta energy: -43.834
Dist. restrs. and SS energy: 0.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 50
Temperature: 1.200000
Total energy: -454.397954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.397954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.278896 (E_RNA)
where:
Base-Base interactions energy: -337.149
where: short stacking energy: -129.091
Base-Backbone interact. energy: -0.392
local terms energy: -119.634475
where:
bonds (distance) C4'-P energy: -28.887
bonds (distance) P-C4' energy: -17.578
flat angles C4'-P-C4' energy: -20.978
flat angles P-C4'-P energy: -14.469
tors. eta vs tors. theta energy: -37.722
Dist. restrs. and SS energy: 0.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.896 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 50
Temperature: 1.250000
Total energy: -430.169933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.169933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.334350 (E_RNA)
where:
Base-Base interactions energy: -313.925
where: short stacking energy: -118.645
Base-Backbone interact. energy: 1.143
local terms energy: -123.553140
where:
bonds (distance) C4'-P energy: -25.476
bonds (distance) P-C4' energy: -21.610
flat angles C4'-P-C4' energy: -19.406
flat angles P-C4'-P energy: -19.968
tors. eta vs tors. theta energy: -37.093
Dist. restrs. and SS energy: 6.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 50
Temperature: 1.300000
Total energy: -335.158521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.158521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.556010 (E_RNA)
where:
Base-Base interactions energy: -236.683
where: short stacking energy: -76.979
Base-Backbone interact. energy: 0.421
local terms energy: -105.294400
where:
bonds (distance) C4'-P energy: -20.207
bonds (distance) P-C4' energy: -25.000
flat angles C4'-P-C4' energy: -21.661
flat angles P-C4'-P energy: -13.355
tors. eta vs tors. theta energy: -25.071
Dist. restrs. and SS energy: 6.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 50
Temperature: 1.350000
Total energy: -363.876249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.876249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.555345 (E_RNA)
where:
Base-Base interactions energy: -264.831
where: short stacking energy: -98.090
Base-Backbone interact. energy: -0.186
local terms energy: -105.539097
where:
bonds (distance) C4'-P energy: -17.461
bonds (distance) P-C4' energy: -27.483
flat angles C4'-P-C4' energy: -23.026
flat angles P-C4'-P energy: -15.918
tors. eta vs tors. theta energy: -21.650
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: 1, replica: 1
=====================================
Write number: 51
Temperature: 0.900000
Total energy: -554.079455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.079455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.716263 (E_RNA)
where:
Base-Base interactions energy: -391.962
where: short stacking energy: -153.458
Base-Backbone interact. energy: -0.003
local terms energy: -162.752156
where:
bonds (distance) C4'-P energy: -26.731
bonds (distance) P-C4' energy: -28.419
flat angles C4'-P-C4' energy: -33.084
flat angles P-C4'-P energy: -23.562
tors. eta vs tors. theta energy: -50.956
Dist. restrs. and SS energy: 0.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 51
Temperature: 0.950000
Total energy: -541.551472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.551472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.318528 (E_RNA)
where:
Base-Base interactions energy: -382.714
where: short stacking energy: -145.306
Base-Backbone interact. energy: -0.004
local terms energy: -159.600442
where:
bonds (distance) C4'-P energy: -27.461
bonds (distance) P-C4' energy: -28.363
flat angles C4'-P-C4' energy: -28.377
flat angles P-C4'-P energy: -28.207
tors. eta vs tors. theta energy: -47.193
Dist. restrs. and SS energy: 0.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 51
Temperature: 1.000000
Total energy: -538.530700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.530700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.796104 (E_RNA)
where:
Base-Base interactions energy: -383.299
where: short stacking energy: -148.997
Base-Backbone interact. energy: -0.002
local terms energy: -155.494928
where:
bonds (distance) C4'-P energy: -25.145
bonds (distance) P-C4' energy: -31.450
flat angles C4'-P-C4' energy: -29.846
flat angles P-C4'-P energy: -19.483
tors. eta vs tors. theta energy: -49.570
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 51
Temperature: 1.050000
Total energy: -522.198382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.198382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.489269 (E_RNA)
where:
Base-Base interactions energy: -374.323
where: short stacking energy: -151.629
Base-Backbone interact. energy: -0.014
local terms energy: -148.152186
where:
bonds (distance) C4'-P energy: -27.788
bonds (distance) P-C4' energy: -23.254
flat angles C4'-P-C4' energy: -28.560
flat angles P-C4'-P energy: -21.217
tors. eta vs tors. theta energy: -47.334
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: 6
=====================================
Write number: 51
Temperature: 1.100000
Total energy: -525.357992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.357992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.759033 (E_RNA)
where:
Base-Base interactions energy: -370.945
where: short stacking energy: -142.963
Base-Backbone interact. energy: -0.132
local terms energy: -154.682242
where:
bonds (distance) C4'-P energy: -26.389
bonds (distance) P-C4' energy: -30.411
flat angles C4'-P-C4' energy: -30.479
flat angles P-C4'-P energy: -20.969
tors. eta vs tors. theta energy: -46.434
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 51
Temperature: 1.150000
Total energy: -457.589677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.589677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.708187 (E_RNA)
where:
Base-Base interactions energy: -330.513
where: short stacking energy: -123.365
Base-Backbone interact. energy: 0.732
local terms energy: -129.729459
where:
bonds (distance) C4'-P energy: -21.178
bonds (distance) P-C4' energy: -28.935
flat angles C4'-P-C4' energy: -25.436
flat angles P-C4'-P energy: -21.268
tors. eta vs tors. theta energy: -32.913
Dist. restrs. and SS energy: 1.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 51
Temperature: 1.200000
Total energy: -464.824644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.824644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.409116 (E_RNA)
where:
Base-Base interactions energy: -345.716
where: short stacking energy: -137.478
Base-Backbone interact. energy: -0.150
local terms energy: -119.543170
where:
bonds (distance) C4'-P energy: -16.626
bonds (distance) P-C4' energy: -22.736
flat angles C4'-P-C4' energy: -26.392
flat angles P-C4'-P energy: -10.932
tors. eta vs tors. theta energy: -42.857
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: 8, replica: 2
=====================================
Write number: 51
Temperature: 1.250000
Total energy: -433.312238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.312238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.293634 (E_RNA)
where:
Base-Base interactions energy: -327.133
where: short stacking energy: -125.004
Base-Backbone interact. energy: 0.202
local terms energy: -115.361957
where:
bonds (distance) C4'-P energy: -11.880
bonds (distance) P-C4' energy: -26.585
flat angles C4'-P-C4' energy: -28.032
flat angles P-C4'-P energy: -15.295
tors. eta vs tors. theta energy: -33.570
Dist. restrs. and SS energy: 8.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 51
Temperature: 1.300000
Total energy: -325.709375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.709375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.264670 (E_RNA)
where:
Base-Base interactions energy: -230.856
where: short stacking energy: -85.241
Base-Backbone interact. energy: -1.473
local terms energy: -102.221311
where:
bonds (distance) C4'-P energy: -24.055
bonds (distance) P-C4' energy: -22.769
flat angles C4'-P-C4' energy: -24.539
flat angles P-C4'-P energy: -5.228
tors. eta vs tors. theta energy: -25.630
Dist. restrs. and SS energy: 8.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 51
Temperature: 1.350000
Total energy: -358.813445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.813445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.787408 (E_RNA)
where:
Base-Base interactions energy: -273.923
where: short stacking energy: -92.957
Base-Backbone interact. energy: -1.511
local terms energy: -90.353327
where:
bonds (distance) C4'-P energy: -24.882
bonds (distance) P-C4' energy: -15.672
flat angles C4'-P-C4' energy: -24.696
flat angles P-C4'-P energy: -6.269
tors. eta vs tors. theta energy: -18.834
Dist. restrs. and SS energy: 6.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 52
Temperature: 0.900000
Total energy: -551.769509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.769509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.111947 (E_RNA)
where:
Base-Base interactions energy: -389.559
where: short stacking energy: -154.194
Base-Backbone interact. energy: -0.170
local terms energy: -162.382614
where:
bonds (distance) C4'-P energy: -29.096
bonds (distance) P-C4' energy: -27.213
flat angles C4'-P-C4' energy: -35.092
flat angles P-C4'-P energy: -26.028
tors. eta vs tors. theta energy: -44.953
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 52
Temperature: 0.950000
Total energy: -537.475083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.475083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.125419 (E_RNA)
where:
Base-Base interactions energy: -377.260
where: short stacking energy: -147.566
Base-Backbone interact. energy: -0.002
local terms energy: -160.863291
where:
bonds (distance) C4'-P energy: -33.207
bonds (distance) P-C4' energy: -26.508
flat angles C4'-P-C4' energy: -33.120
flat angles P-C4'-P energy: -20.609
tors. eta vs tors. theta energy: -47.420
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: 3, replica: 3
=====================================
Write number: 52
Temperature: 1.000000
Total energy: -527.135456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.135456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.612472 (E_RNA)
where:
Base-Base interactions energy: -377.382
where: short stacking energy: -148.591
Base-Backbone interact. energy: -0.001
local terms energy: -150.230019
where:
bonds (distance) C4'-P energy: -28.466
bonds (distance) P-C4' energy: -19.812
flat angles C4'-P-C4' energy: -30.749
flat angles P-C4'-P energy: -21.772
tors. eta vs tors. theta energy: -49.432
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 52
Temperature: 1.050000
Total energy: -527.123582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.123582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.746511 (E_RNA)
where:
Base-Base interactions energy: -374.522
where: short stacking energy: -146.655
Base-Backbone interact. energy: -0.006
local terms energy: -153.217777
where:
bonds (distance) C4'-P energy: -24.229
bonds (distance) P-C4' energy: -26.178
flat angles C4'-P-C4' energy: -30.741
flat angles P-C4'-P energy: -23.349
tors. eta vs tors. theta energy: -48.720
Dist. restrs. and SS energy: 0.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 52
Temperature: 1.100000
Total energy: -527.202387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.202387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.085206 (E_RNA)
where:
Base-Base interactions energy: -374.534
where: short stacking energy: -142.080
Base-Backbone interact. energy: -0.001
local terms energy: -154.550539
where:
bonds (distance) C4'-P energy: -32.221
bonds (distance) P-C4' energy: -26.130
flat angles C4'-P-C4' energy: -27.859
flat angles P-C4'-P energy: -19.772
tors. eta vs tors. theta energy: -48.568
Dist. restrs. and SS energy: 1.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 52
Temperature: 1.150000
Total energy: -458.861773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.861773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.962825 (E_RNA)
where:
Base-Base interactions energy: -338.265
where: short stacking energy: -123.343
Base-Backbone interact. energy: -0.198
local terms energy: -124.016445
where:
bonds (distance) C4'-P energy: -19.750
bonds (distance) P-C4' energy: -26.616
flat angles C4'-P-C4' energy: -25.159
flat angles P-C4'-P energy: -17.440
tors. eta vs tors. theta energy: -35.051
Dist. restrs. and SS energy: 3.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 52
Temperature: 1.200000
Total energy: -482.495034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.495034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.072550 (E_RNA)
where:
Base-Base interactions energy: -360.242
where: short stacking energy: -131.703
Base-Backbone interact. energy: -0.633
local terms energy: -124.547234
where:
bonds (distance) C4'-P energy: -18.077
bonds (distance) P-C4' energy: -17.536
flat angles C4'-P-C4' energy: -27.877
flat angles P-C4'-P energy: -13.068
tors. eta vs tors. theta energy: -47.990
Dist. restrs. and SS energy: 0.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.350 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 52
Temperature: 1.250000
Total energy: -423.885267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.885267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.405546 (E_RNA)
where:
Base-Base interactions energy: -309.418
where: short stacking energy: -113.777
Base-Backbone interact. energy: 0.746
local terms energy: -122.733915
where:
bonds (distance) C4'-P energy: -23.969
bonds (distance) P-C4' energy: -28.315
flat angles C4'-P-C4' energy: -20.595
flat angles P-C4'-P energy: -19.955
tors. eta vs tors. theta energy: -29.900
Dist. restrs. and SS energy: 7.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 52
Temperature: 1.300000
Total energy: -390.168496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.168496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.489070 (E_RNA)
where:
Base-Base interactions energy: -280.586
where: short stacking energy: -96.931
Base-Backbone interact. energy: 1.359
local terms energy: -117.262474
where:
bonds (distance) C4'-P energy: -23.450
bonds (distance) P-C4' energy: -29.084
flat angles C4'-P-C4' energy: -30.558
flat angles P-C4'-P energy: -12.223
tors. eta vs tors. theta energy: -21.947
Dist. restrs. and SS energy: 6.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 52
Temperature: 1.350000
Total energy: -296.535241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.535241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.620418 (E_RNA)
where:
Base-Base interactions energy: -218.207
where: short stacking energy: -80.856
Base-Backbone interact. energy: 5.075
local terms energy: -88.514426
where:
bonds (distance) C4'-P energy: -16.566
bonds (distance) P-C4' energy: -21.557
flat angles C4'-P-C4' energy: -18.341
flat angles P-C4'-P energy: -12.041
tors. eta vs tors. theta energy: -20.009
Dist. restrs. and SS energy: 5.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 53
Temperature: 0.900000
Total energy: -533.746572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.746572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.018141 (E_RNA)
where:
Base-Base interactions energy: -378.290
where: short stacking energy: -152.650
Base-Backbone interact. energy: -0.025
local terms energy: -155.703488
where:
bonds (distance) C4'-P energy: -25.055
bonds (distance) P-C4' energy: -28.885
flat angles C4'-P-C4' energy: -32.328
flat angles P-C4'-P energy: -25.012
tors. eta vs tors. theta energy: -44.423
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 53
Temperature: 0.950000
Total energy: -537.129842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.129842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.587638 (E_RNA)
where:
Base-Base interactions energy: -382.789
where: short stacking energy: -152.172
Base-Backbone interact. energy: -0.007
local terms energy: -154.791988
where:
bonds (distance) C4'-P energy: -29.204
bonds (distance) P-C4' energy: -22.772
flat angles C4'-P-C4' energy: -29.851
flat angles P-C4'-P energy: -24.896
tors. eta vs tors. theta energy: -48.069
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 53
Temperature: 1.000000
Total energy: -533.054010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.054010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.254797 (E_RNA)
where:
Base-Base interactions energy: -383.069
where: short stacking energy: -150.178
Base-Backbone interact. energy: -0.280
local terms energy: -149.906553
where:
bonds (distance) C4'-P energy: -19.941
bonds (distance) P-C4' energy: -27.968
flat angles C4'-P-C4' energy: -32.174
flat angles P-C4'-P energy: -23.977
tors. eta vs tors. theta energy: -45.847
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 53
Temperature: 1.050000
Total energy: -530.806320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.806320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.962438 (E_RNA)
where:
Base-Base interactions energy: -382.025
where: short stacking energy: -141.635
Base-Backbone interact. energy: -0.002
local terms energy: -148.935500
where:
bonds (distance) C4'-P energy: -29.616
bonds (distance) P-C4' energy: -27.618
flat angles C4'-P-C4' energy: -30.323
flat angles P-C4'-P energy: -18.117
tors. eta vs tors. theta energy: -43.262
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 53
Temperature: 1.100000
Total energy: -512.048009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.048009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.441922 (E_RNA)
where:
Base-Base interactions energy: -360.451
where: short stacking energy: -141.389
Base-Backbone interact. energy: -0.003
local terms energy: -152.988690
where:
bonds (distance) C4'-P energy: -27.441
bonds (distance) P-C4' energy: -27.288
flat angles C4'-P-C4' energy: -30.938
flat angles P-C4'-P energy: -19.795
tors. eta vs tors. theta energy: -47.526
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: 6, replica: 9
=====================================
Write number: 53
Temperature: 1.150000
Total energy: -491.340992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.340992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.366674 (E_RNA)
where:
Base-Base interactions energy: -360.127
where: short stacking energy: -135.084
Base-Backbone interact. energy: -0.061
local terms energy: -134.630564
where:
bonds (distance) C4'-P energy: -17.416
bonds (distance) P-C4' energy: -29.437
flat angles C4'-P-C4' energy: -30.413
flat angles P-C4'-P energy: -12.151
tors. eta vs tors. theta energy: -45.214
Dist. restrs. and SS energy: 1.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.452 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 53
Temperature: 1.200000
Total energy: -440.391544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.391544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.813997 (E_RNA)
where:
Base-Base interactions energy: -317.480
where: short stacking energy: -116.468
Base-Backbone interact. energy: 0.162
local terms energy: -128.592792
where:
bonds (distance) C4'-P energy: -28.097
bonds (distance) P-C4' energy: -23.472
flat angles C4'-P-C4' energy: -24.570
flat angles P-C4'-P energy: -15.185
tors. eta vs tors. theta energy: -37.270
Dist. restrs. and SS energy: 1.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.097 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 53
Temperature: 1.250000
Total energy: -435.624594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.624594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.333904 (E_RNA)
where:
Base-Base interactions energy: -308.300
where: short stacking energy: -112.800
Base-Backbone interact. energy: -1.134
local terms energy: -135.900250
where:
bonds (distance) C4'-P energy: -26.678
bonds (distance) P-C4' energy: -24.745
flat angles C4'-P-C4' energy: -29.699
flat angles P-C4'-P energy: -18.914
tors. eta vs tors. theta energy: -35.863
Dist. restrs. and SS energy: 9.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 53
Temperature: 1.300000
Total energy: -409.958832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.958832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.426214 (E_RNA)
where:
Base-Base interactions energy: -300.099
where: short stacking energy: -99.984
Base-Backbone interact. energy: 1.987
local terms energy: -117.314506
where:
bonds (distance) C4'-P energy: -22.283
bonds (distance) P-C4' energy: -24.546
flat angles C4'-P-C4' energy: -24.595
flat angles P-C4'-P energy: -19.368
tors. eta vs tors. theta energy: -26.523
Dist. restrs. and SS energy: 5.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 53
Temperature: 1.350000
Total energy: -315.776413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.776413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.967644 (E_RNA)
where:
Base-Base interactions energy: -228.199
where: short stacking energy: -75.675
Base-Backbone interact. energy: -0.670
local terms energy: -98.098243
where:
bonds (distance) C4'-P energy: -22.572
bonds (distance) P-C4' energy: -25.034
flat angles C4'-P-C4' energy: -20.675
flat angles P-C4'-P energy: -10.472
tors. eta vs tors. theta energy: -19.346
Dist. restrs. and SS energy: 11.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 54
Temperature: 0.900000
Total energy: -551.285752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.285752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.502133 (E_RNA)
where:
Base-Base interactions energy: -388.652
where: short stacking energy: -158.899
Base-Backbone interact. energy: -0.004
local terms energy: -162.846713
where:
bonds (distance) C4'-P energy: -26.450
bonds (distance) P-C4' energy: -30.612
flat angles C4'-P-C4' energy: -28.961
flat angles P-C4'-P energy: -27.040
tors. eta vs tors. theta energy: -49.783
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 54
Temperature: 0.950000
Total energy: -528.572122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.572122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.773588 (E_RNA)
where:
Base-Base interactions energy: -385.343
where: short stacking energy: -154.016
Base-Backbone interact. energy: -0.142
local terms energy: -143.288287
where:
bonds (distance) C4'-P energy: -26.466
bonds (distance) P-C4' energy: -18.206
flat angles C4'-P-C4' energy: -28.632
flat angles P-C4'-P energy: -24.539
tors. eta vs tors. theta energy: -45.446
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 54
Temperature: 1.000000
Total energy: -537.049127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.049127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.186531 (E_RNA)
where:
Base-Base interactions energy: -371.947
where: short stacking energy: -143.262
Base-Backbone interact. energy: 0.104
local terms energy: -165.342902
where:
bonds (distance) C4'-P energy: -28.980
bonds (distance) P-C4' energy: -28.102
flat angles C4'-P-C4' energy: -32.484
flat angles P-C4'-P energy: -28.724
tors. eta vs tors. theta energy: -47.052
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: 4, replica: 3
=====================================
Write number: 54
Temperature: 1.050000
Total energy: -529.231679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.231679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.346439 (E_RNA)
where:
Base-Base interactions energy: -376.726
where: short stacking energy: -151.802
Base-Backbone interact. energy: -0.008
local terms energy: -152.612418
where:
bonds (distance) C4'-P energy: -27.235
bonds (distance) P-C4' energy: -26.401
flat angles C4'-P-C4' energy: -30.223
flat angles P-C4'-P energy: -21.996
tors. eta vs tors. theta energy: -46.758
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 54
Temperature: 1.100000
Total energy: -506.116555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.116555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.761429 (E_RNA)
where:
Base-Base interactions energy: -365.172
where: short stacking energy: -141.312
Base-Backbone interact. energy: 1.363
local terms energy: -146.466809
where:
bonds (distance) C4'-P energy: -18.729
bonds (distance) P-C4' energy: -27.345
flat angles C4'-P-C4' energy: -27.849
flat angles P-C4'-P energy: -25.122
tors. eta vs tors. theta energy: -47.423
Dist. restrs. and SS energy: 0.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.514 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 54
Temperature: 1.150000
Total energy: -506.793985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.793985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.967294 (E_RNA)
where:
Base-Base interactions energy: -353.464
where: short stacking energy: -138.361
Base-Backbone interact. energy: -0.003
local terms energy: -153.500331
where:
bonds (distance) C4'-P energy: -22.823
bonds (distance) P-C4' energy: -31.054
flat angles C4'-P-C4' energy: -28.910
flat angles P-C4'-P energy: -22.309
tors. eta vs tors. theta energy: -48.404
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 54
Temperature: 1.200000
Total energy: -439.465705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.465705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.911851 (E_RNA)
where:
Base-Base interactions energy: -318.426
where: short stacking energy: -115.128
Base-Backbone interact. energy: 3.270
local terms energy: -125.755632
where:
bonds (distance) C4'-P energy: -24.629
bonds (distance) P-C4' energy: -25.252
flat angles C4'-P-C4' energy: -23.488
flat angles P-C4'-P energy: -19.242
tors. eta vs tors. theta energy: -33.144
Dist. restrs. and SS energy: 1.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 54
Temperature: 1.250000
Total energy: -436.823821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.823821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.508386 (E_RNA)
where:
Base-Base interactions energy: -313.980
where: short stacking energy: -110.614
Base-Backbone interact. energy: 0.101
local terms energy: -124.002064
where:
bonds (distance) C4'-P energy: -26.282
bonds (distance) P-C4' energy: -27.717
flat angles C4'-P-C4' energy: -17.892
flat angles P-C4'-P energy: -15.777
tors. eta vs tors. theta energy: -36.334
Dist. restrs. and SS energy: 0.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 54
Temperature: 1.300000
Total energy: -408.147160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.147160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.422092 (E_RNA)
where:
Base-Base interactions energy: -286.984
where: short stacking energy: -98.302
Base-Backbone interact. energy: 0.883
local terms energy: -124.321003
where:
bonds (distance) C4'-P energy: -22.269
bonds (distance) P-C4' energy: -25.214
flat angles C4'-P-C4' energy: -23.980
flat angles P-C4'-P energy: -22.636
tors. eta vs tors. theta energy: -30.221
Dist. restrs. and SS energy: 2.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 54
Temperature: 1.350000
Total energy: -340.983714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.983714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.084133 (E_RNA)
where:
Base-Base interactions energy: -244.062
where: short stacking energy: -93.846
Base-Backbone interact. energy: 1.545
local terms energy: -105.567255
where:
bonds (distance) C4'-P energy: -25.494
bonds (distance) P-C4' energy: -16.410
flat angles C4'-P-C4' energy: -25.074
flat angles P-C4'-P energy: -18.455
tors. eta vs tors. theta energy: -20.134
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: 1, replica: 1
=====================================
Write number: 55
Temperature: 0.900000
Total energy: -538.368065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.368065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.806388 (E_RNA)
where:
Base-Base interactions energy: -385.027
where: short stacking energy: -155.046
Base-Backbone interact. energy: -0.001
local terms energy: -153.778167
where:
bonds (distance) C4'-P energy: -24.621
bonds (distance) P-C4' energy: -18.164
flat angles C4'-P-C4' energy: -35.143
flat angles P-C4'-P energy: -24.942
tors. eta vs tors. theta energy: -50.909
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 55
Temperature: 0.950000
Total energy: -549.387070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.387070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.630867 (E_RNA)
where:
Base-Base interactions energy: -384.298
where: short stacking energy: -156.657
Base-Backbone interact. energy: -0.442
local terms energy: -164.891488
where:
bonds (distance) C4'-P energy: -31.758
bonds (distance) P-C4' energy: -29.868
flat angles C4'-P-C4' energy: -31.520
flat angles P-C4'-P energy: -23.932
tors. eta vs tors. theta energy: -47.814
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 55
Temperature: 1.000000
Total energy: -533.380927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.380927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.543615 (E_RNA)
where:
Base-Base interactions energy: -378.428
where: short stacking energy: -147.485
Base-Backbone interact. energy: -0.008
local terms energy: -155.108173
where:
bonds (distance) C4'-P energy: -27.436
bonds (distance) P-C4' energy: -26.345
flat angles C4'-P-C4' energy: -31.962
flat angles P-C4'-P energy: -21.853
tors. eta vs tors. theta energy: -47.512
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 55
Temperature: 1.050000
Total energy: -489.601029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.601029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.908678 (E_RNA)
where:
Base-Base interactions energy: -352.387
where: short stacking energy: -128.239
Base-Backbone interact. energy: -0.099
local terms energy: -139.193900
where:
bonds (distance) C4'-P energy: -23.892
bonds (distance) P-C4' energy: -28.448
flat angles C4'-P-C4' energy: -27.497
flat angles P-C4'-P energy: -16.754
tors. eta vs tors. theta energy: -42.604
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.772 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 55
Temperature: 1.100000
Total energy: -507.873235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.873235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.992002 (E_RNA)
where:
Base-Base interactions energy: -361.342
where: short stacking energy: -140.491
Base-Backbone interact. energy: -0.044
local terms energy: -148.890181
where:
bonds (distance) C4'-P energy: -28.041
bonds (distance) P-C4' energy: -24.870
flat angles C4'-P-C4' energy: -30.471
flat angles P-C4'-P energy: -22.050
tors. eta vs tors. theta energy: -43.459
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.284 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 55
Temperature: 1.150000
Total energy: -504.854681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.854681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.679332 (E_RNA)
where:
Base-Base interactions energy: -363.482
where: short stacking energy: -142.407
Base-Backbone interact. energy: -0.002
local terms energy: -142.194985
where:
bonds (distance) C4'-P energy: -20.148
bonds (distance) P-C4' energy: -25.571
flat angles C4'-P-C4' energy: -30.193
flat angles P-C4'-P energy: -19.525
tors. eta vs tors. theta energy: -46.758
Dist. restrs. and SS energy: 0.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 55
Temperature: 1.200000
Total energy: -444.313687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.313687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.726406 (E_RNA)
where:
Base-Base interactions energy: -316.485
where: short stacking energy: -114.573
Base-Backbone interact. energy: 1.312
local terms energy: -133.553382
where:
bonds (distance) C4'-P energy: -14.849
bonds (distance) P-C4' energy: -25.912
flat angles C4'-P-C4' energy: -29.141
flat angles P-C4'-P energy: -23.065
tors. eta vs tors. theta energy: -40.587
Dist. restrs. and SS energy: 4.413 (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: 55
Temperature: 1.250000
Total energy: -453.126929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.126929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.834266 (E_RNA)
where:
Base-Base interactions energy: -329.136
where: short stacking energy: -122.236
Base-Backbone interact. energy: -0.176
local terms energy: -124.521487
where:
bonds (distance) C4'-P energy: -25.055
bonds (distance) P-C4' energy: -18.417
flat angles C4'-P-C4' energy: -28.844
flat angles P-C4'-P energy: -17.526
tors. eta vs tors. theta energy: -34.679
Dist. restrs. and SS energy: 0.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 55
Temperature: 1.300000
Total energy: -418.275432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.275432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.520378 (E_RNA)
where:
Base-Base interactions energy: -305.220
where: short stacking energy: -112.026
Base-Backbone interact. energy: 2.012
local terms energy: -116.311621
where:
bonds (distance) C4'-P energy: -16.061
bonds (distance) P-C4' energy: -20.610
flat angles C4'-P-C4' energy: -28.348
flat angles P-C4'-P energy: -19.224
tors. eta vs tors. theta energy: -32.069
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: 10, replica: 4
=====================================
Write number: 55
Temperature: 1.350000
Total energy: -351.214599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.214599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.266889 (E_RNA)
where:
Base-Base interactions energy: -244.672
where: short stacking energy: -85.497
Base-Backbone interact. energy: 1.991
local terms energy: -112.585856
where:
bonds (distance) C4'-P energy: -29.642
bonds (distance) P-C4' energy: -23.705
flat angles C4'-P-C4' energy: -19.995
flat angles P-C4'-P energy: -17.021
tors. eta vs tors. theta energy: -22.223
Dist. restrs. and SS energy: 4.052 (S_DIST_RNA)
chem. 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: -551.950109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.950109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.065526 (E_RNA)
where:
Base-Base interactions energy: -390.054
where: short stacking energy: -156.212
Base-Backbone interact. energy: -0.001
local terms energy: -162.010241
where:
bonds (distance) C4'-P energy: -23.105
bonds (distance) P-C4' energy: -29.365
flat angles C4'-P-C4' energy: -32.313
flat angles P-C4'-P energy: -26.713
tors. eta vs tors. theta energy: -50.515
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 56
Temperature: 0.950000
Total energy: -534.637890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.637890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.767657 (E_RNA)
where:
Base-Base interactions energy: -372.629
where: short stacking energy: -144.140
Base-Backbone interact. energy: -0.002
local terms energy: -162.136899
where:
bonds (distance) C4'-P energy: -29.645
bonds (distance) P-C4' energy: -28.507
flat angles C4'-P-C4' energy: -32.056
flat angles P-C4'-P energy: -26.055
tors. eta vs tors. theta energy: -45.875
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 56
Temperature: 1.000000
Total energy: -507.254129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.254129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.128005 (E_RNA)
where:
Base-Base interactions energy: -368.331
where: short stacking energy: -140.971
Base-Backbone interact. energy: 0.078
local terms energy: -141.125248
where:
bonds (distance) C4'-P energy: -20.213
bonds (distance) P-C4' energy: -24.498
flat angles C4'-P-C4' energy: -30.047
flat angles P-C4'-P energy: -21.470
tors. eta vs tors. theta energy: -44.898
Dist. restrs. and SS energy: 0.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.250 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 56
Temperature: 1.050000
Total energy: -526.322804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.322804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.617689 (E_RNA)
where:
Base-Base interactions energy: -375.684
where: short stacking energy: -142.999
Base-Backbone interact. energy: -0.001
local terms energy: -150.932931
where:
bonds (distance) C4'-P energy: -22.909
bonds (distance) P-C4' energy: -30.060
flat angles C4'-P-C4' energy: -34.605
flat angles P-C4'-P energy: -19.620
tors. eta vs tors. theta energy: -43.738
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 56
Temperature: 1.100000
Total energy: -508.302057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.302057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.600595 (E_RNA)
where:
Base-Base interactions energy: -369.397
where: short stacking energy: -142.278
Base-Backbone interact. energy: -0.019
local terms energy: -139.184840
where:
bonds (distance) C4'-P energy: -19.758
bonds (distance) P-C4' energy: -25.538
flat angles C4'-P-C4' energy: -28.625
flat angles P-C4'-P energy: -21.817
tors. eta vs tors. theta energy: -43.447
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 56
Temperature: 1.150000
Total energy: -510.227377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.227377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.517644 (E_RNA)
where:
Base-Base interactions energy: -360.407
where: short stacking energy: -140.944
Base-Backbone interact. energy: -0.034
local terms energy: -150.076570
where:
bonds (distance) C4'-P energy: -24.759
bonds (distance) P-C4' energy: -29.276
flat angles C4'-P-C4' energy: -29.720
flat angles P-C4'-P energy: -18.288
tors. eta vs tors. theta energy: -48.034
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 56
Temperature: 1.200000
Total energy: -464.346034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.346034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.702409 (E_RNA)
where:
Base-Base interactions energy: -347.572
where: short stacking energy: -127.207
Base-Backbone interact. energy: -0.856
local terms energy: -116.274776
where:
bonds (distance) C4'-P energy: -15.824
bonds (distance) P-C4' energy: -27.266
flat angles C4'-P-C4' energy: -20.261
flat angles P-C4'-P energy: -15.850
tors. eta vs tors. theta energy: -37.075
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: 8, replica: 8
=====================================
Write number: 56
Temperature: 1.250000
Total energy: -456.745210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.745210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.253774 (E_RNA)
where:
Base-Base interactions energy: -320.177
where: short stacking energy: -116.852
Base-Backbone interact. energy: -0.380
local terms energy: -136.796995
where:
bonds (distance) C4'-P energy: -29.953
bonds (distance) P-C4' energy: -26.035
flat angles C4'-P-C4' energy: -27.738
flat angles P-C4'-P energy: -20.279
tors. eta vs tors. theta energy: -32.791
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 56
Temperature: 1.300000
Total energy: -438.584152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.584152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.671113 (E_RNA)
where:
Base-Base interactions energy: -318.984
where: short stacking energy: -116.492
Base-Backbone interact. energy: -0.604
local terms energy: -120.083184
where:
bonds (distance) C4'-P energy: -19.737
bonds (distance) P-C4' energy: -15.674
flat angles C4'-P-C4' energy: -25.497
flat angles P-C4'-P energy: -22.572
tors. eta vs tors. theta energy: -36.604
Dist. restrs. and SS energy: 1.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 56
Temperature: 1.350000
Total energy: -324.199565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.199565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.611759 (E_RNA)
where:
Base-Base interactions energy: -227.365
where: short stacking energy: -87.821
Base-Backbone interact. energy: -0.122
local terms energy: -106.124030
where:
bonds (distance) C4'-P energy: -21.308
bonds (distance) P-C4' energy: -29.763
flat angles C4'-P-C4' energy: -18.562
flat angles P-C4'-P energy: -18.059
tors. eta vs tors. theta energy: -18.432
Dist. restrs. and SS energy: 9.412 (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: 5
=====================================
Write number: 57
Temperature: 0.900000
Total energy: -553.251279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.251279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.578696 (E_RNA)
where:
Base-Base interactions energy: -384.429
where: short stacking energy: -151.315
Base-Backbone interact. energy: -0.001
local terms energy: -169.948291
where:
bonds (distance) C4'-P energy: -26.317
bonds (distance) P-C4' energy: -34.775
flat angles C4'-P-C4' energy: -34.055
flat angles P-C4'-P energy: -26.287
tors. eta vs tors. theta energy: -48.514
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 57
Temperature: 0.950000
Total energy: -543.279866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.279866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.540339 (E_RNA)
where:
Base-Base interactions energy: -388.517
where: short stacking energy: -158.707
Base-Backbone interact. energy: -0.001
local terms energy: -155.022482
where:
bonds (distance) C4'-P energy: -20.302
bonds (distance) P-C4' energy: -25.297
flat angles C4'-P-C4' energy: -33.886
flat angles P-C4'-P energy: -24.504
tors. eta vs tors. theta energy: -51.034
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 57
Temperature: 1.000000
Total energy: -514.458811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.458811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.689119 (E_RNA)
where:
Base-Base interactions energy: -368.232
where: short stacking energy: -143.878
Base-Backbone interact. energy: 1.059
local terms energy: -147.515900
where:
bonds (distance) C4'-P energy: -21.730
bonds (distance) P-C4' energy: -32.502
flat angles C4'-P-C4' energy: -30.014
flat angles P-C4'-P energy: -19.466
tors. eta vs tors. theta energy: -43.804
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: 6
=====================================
Write number: 57
Temperature: 1.050000
Total energy: -547.945033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.945033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.167778 (E_RNA)
where:
Base-Base interactions energy: -388.944
where: short stacking energy: -151.905
Base-Backbone interact. energy: -0.159
local terms energy: -159.064656
where:
bonds (distance) C4'-P energy: -24.442
bonds (distance) P-C4' energy: -29.975
flat angles C4'-P-C4' energy: -31.030
flat angles P-C4'-P energy: -22.987
tors. eta vs tors. theta energy: -50.630
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 57
Temperature: 1.100000
Total energy: -503.219510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.219510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.779285 (E_RNA)
where:
Base-Base interactions energy: -352.709
where: short stacking energy: -142.128
Base-Backbone interact. energy: -0.002
local terms energy: -151.068443
where:
bonds (distance) C4'-P energy: -27.363
bonds (distance) P-C4' energy: -25.642
flat angles C4'-P-C4' energy: -29.827
flat angles P-C4'-P energy: -22.890
tors. eta vs tors. theta energy: -45.347
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 57
Temperature: 1.150000
Total energy: -498.769126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.769126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.177146 (E_RNA)
where:
Base-Base interactions energy: -355.080
where: short stacking energy: -142.082
Base-Backbone interact. energy: -0.014
local terms energy: -144.082738
where:
bonds (distance) C4'-P energy: -26.357
bonds (distance) P-C4' energy: -28.238
flat angles C4'-P-C4' energy: -27.027
flat angles P-C4'-P energy: -20.636
tors. eta vs tors. theta energy: -41.825
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 57
Temperature: 1.200000
Total energy: -477.799620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.799620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.426964 (E_RNA)
where:
Base-Base interactions energy: -346.435
where: short stacking energy: -135.022
Base-Backbone interact. energy: -0.544
local terms energy: -131.737991
where:
bonds (distance) C4'-P energy: -19.616
bonds (distance) P-C4' energy: -26.906
flat angles C4'-P-C4' energy: -23.993
flat angles P-C4'-P energy: -23.219
tors. eta vs tors. theta energy: -38.005
Dist. restrs. and SS energy: 0.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 57
Temperature: 1.250000
Total energy: -458.859186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.859186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.175215 (E_RNA)
where:
Base-Base interactions energy: -323.302
where: short stacking energy: -124.128
Base-Backbone interact. energy: -2.060
local terms energy: -135.812940
where:
bonds (distance) C4'-P energy: -23.781
bonds (distance) P-C4' energy: -21.048
flat angles C4'-P-C4' energy: -29.794
flat angles P-C4'-P energy: -22.414
tors. eta vs tors. theta energy: -38.776
Dist. restrs. and SS energy: 2.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 57
Temperature: 1.300000
Total energy: -430.044103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.044103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.179416 (E_RNA)
where:
Base-Base interactions energy: -312.378
where: short stacking energy: -118.786
Base-Backbone interact. energy: 0.419
local terms energy: -120.219551
where:
bonds (distance) C4'-P energy: -25.441
bonds (distance) P-C4' energy: -17.420
flat angles C4'-P-C4' energy: -25.916
flat angles P-C4'-P energy: -13.964
tors. eta vs tors. theta energy: -37.480
Dist. restrs. and SS energy: 2.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 57
Temperature: 1.350000
Total energy: -333.614990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.614990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.825385 (E_RNA)
where:
Base-Base interactions energy: -244.106
where: short stacking energy: -73.593
Base-Backbone interact. energy: -0.144
local terms energy: -93.575107
where:
bonds (distance) C4'-P energy: -24.438
bonds (distance) P-C4' energy: -25.123
flat angles C4'-P-C4' energy: -19.284
flat angles P-C4'-P energy: -7.108
tors. eta vs tors. theta energy: -17.622
Dist. restrs. and SS energy: 4.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 58
Temperature: 0.900000
Total energy: -557.376818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.376818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.299037 (E_RNA)
where:
Base-Base interactions energy: -396.547
where: short stacking energy: -160.828
Base-Backbone interact. energy: -0.002
local terms energy: -161.750605
where:
bonds (distance) C4'-P energy: -28.672
bonds (distance) P-C4' energy: -25.680
flat angles C4'-P-C4' energy: -32.579
flat angles P-C4'-P energy: -25.723
tors. eta vs tors. theta energy: -49.096
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: 5
=====================================
Write number: 58
Temperature: 0.950000
Total energy: -538.010484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.010484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.139276 (E_RNA)
where:
Base-Base interactions energy: -383.175
where: short stacking energy: -151.553
Base-Backbone interact. energy: -0.815
local terms energy: -154.149271
where:
bonds (distance) C4'-P energy: -25.870
bonds (distance) P-C4' energy: -28.909
flat angles C4'-P-C4' energy: -28.761
flat angles P-C4'-P energy: -22.549
tors. eta vs tors. theta energy: -48.060
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 58
Temperature: 1.000000
Total energy: -533.952557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.952557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.030757 (E_RNA)
where:
Base-Base interactions energy: -382.560
where: short stacking energy: -150.613
Base-Backbone interact. energy: -0.016
local terms energy: -152.320077
where:
bonds (distance) C4'-P energy: -23.722
bonds (distance) P-C4' energy: -24.543
flat angles C4'-P-C4' energy: -31.524
flat angles P-C4'-P energy: -24.769
tors. eta vs tors. theta energy: -47.762
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 58
Temperature: 1.050000
Total energy: -497.117623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.117623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.277117 (E_RNA)
where:
Base-Base interactions energy: -362.615
where: short stacking energy: -130.680
Base-Backbone interact. energy: -0.270
local terms energy: -134.707507
where:
bonds (distance) C4'-P energy: -25.330
bonds (distance) P-C4' energy: -24.188
flat angles C4'-P-C4' energy: -31.842
flat angles P-C4'-P energy: -11.109
tors. eta vs tors. theta energy: -42.239
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 58
Temperature: 1.100000
Total energy: -512.272914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.272914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.459126 (E_RNA)
where:
Base-Base interactions energy: -360.431
where: short stacking energy: -138.847
Base-Backbone interact. energy: -0.002
local terms energy: -152.026497
where:
bonds (distance) C4'-P energy: -20.290
bonds (distance) P-C4' energy: -25.913
flat angles C4'-P-C4' energy: -34.350
flat angles P-C4'-P energy: -22.066
tors. eta vs tors. theta energy: -49.407
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 58
Temperature: 1.150000
Total energy: -501.460450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.460450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.936923 (E_RNA)
where:
Base-Base interactions energy: -362.526
where: short stacking energy: -146.997
Base-Backbone interact. energy: -0.152
local terms energy: -139.258416
where:
bonds (distance) C4'-P energy: -19.189
bonds (distance) P-C4' energy: -22.891
flat angles C4'-P-C4' energy: -28.785
flat angles P-C4'-P energy: -22.241
tors. eta vs tors. theta energy: -46.152
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: 2
=====================================
Write number: 58
Temperature: 1.200000
Total energy: -486.979938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.979938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.064868 (E_RNA)
where:
Base-Base interactions energy: -358.881
where: short stacking energy: -132.223
Base-Backbone interact. energy: -0.370
local terms energy: -128.814049
where:
bonds (distance) C4'-P energy: -21.618
bonds (distance) P-C4' energy: -16.955
flat angles C4'-P-C4' energy: -30.079
flat angles P-C4'-P energy: -18.989
tors. eta vs tors. theta energy: -41.173
Dist. restrs. and SS energy: 1.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 58
Temperature: 1.250000
Total energy: -452.489085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.489085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.216474 (E_RNA)
where:
Base-Base interactions energy: -329.664
where: short stacking energy: -121.234
Base-Backbone interact. energy: 0.540
local terms energy: -124.092331
where:
bonds (distance) C4'-P energy: -24.790
bonds (distance) P-C4' energy: -26.319
flat angles C4'-P-C4' energy: -24.654
flat angles P-C4'-P energy: -13.583
tors. eta vs tors. theta energy: -34.747
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: 9, replica: 8
=====================================
Write number: 58
Temperature: 1.300000
Total energy: -430.312164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.312164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.748786 (E_RNA)
where:
Base-Base interactions energy: -321.004
where: short stacking energy: -120.562
Base-Backbone interact. energy: 1.759
local terms energy: -116.915489
where:
bonds (distance) C4'-P energy: -22.475
bonds (distance) P-C4' energy: -18.829
flat angles C4'-P-C4' energy: -21.735
flat angles P-C4'-P energy: -19.455
tors. eta vs tors. theta energy: -34.421
Dist. restrs. and SS energy: 2.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.411 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 58
Temperature: 1.350000
Total energy: -309.167992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.167992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.927000 (E_RNA)
where:
Base-Base interactions energy: -230.277
where: short stacking energy: -84.631
Base-Backbone interact. energy: 1.292
local terms energy: -91.941822
where:
bonds (distance) C4'-P energy: -18.336
bonds (distance) P-C4' energy: -19.637
flat angles C4'-P-C4' energy: -26.173
flat angles P-C4'-P energy: -13.008
tors. eta vs tors. theta energy: -14.789
Dist. restrs. and SS energy: 11.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 59
Temperature: 0.900000
Total energy: -540.714012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.714012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.861568 (E_RNA)
where:
Base-Base interactions energy: -383.307
where: short stacking energy: -146.315
Base-Backbone interact. energy: -0.131
local terms energy: -157.790078
where:
bonds (distance) C4'-P energy: -30.719
bonds (distance) P-C4' energy: -30.984
flat angles C4'-P-C4' energy: -30.336
flat angles P-C4'-P energy: -16.918
tors. eta vs tors. theta energy: -48.834
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 59
Temperature: 0.950000
Total energy: -537.201572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.201572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.540043 (E_RNA)
where:
Base-Base interactions energy: -387.541
where: short stacking energy: -149.016
Base-Backbone interact. energy: -0.004
local terms energy: -151.089198
where:
bonds (distance) C4'-P energy: -21.838
bonds (distance) P-C4' energy: -27.320
flat angles C4'-P-C4' energy: -32.852
flat angles P-C4'-P energy: -20.416
tors. eta vs tors. theta energy: -48.663
Dist. restrs. and SS energy: 1.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 59
Temperature: 1.000000
Total energy: -534.320925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.320925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.690279 (E_RNA)
where:
Base-Base interactions energy: -387.467
where: short stacking energy: -153.078
Base-Backbone interact. energy: -0.032
local terms energy: -147.191776
where:
bonds (distance) C4'-P energy: -19.455
bonds (distance) P-C4' energy: -28.190
flat angles C4'-P-C4' energy: -28.157
flat angles P-C4'-P energy: -22.816
tors. eta vs tors. theta energy: -48.573
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: 4, replica: 10
=====================================
Write number: 59
Temperature: 1.050000
Total energy: -520.198068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.198068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.336440 (E_RNA)
where:
Base-Base interactions energy: -364.450
where: short stacking energy: -140.600
Base-Backbone interact. energy: -0.034
local terms energy: -157.067068
where:
bonds (distance) C4'-P energy: -26.238
bonds (distance) P-C4' energy: -30.303
flat angles C4'-P-C4' energy: -30.842
flat angles P-C4'-P energy: -25.769
tors. eta vs tors. theta energy: -43.915
Dist. restrs. and SS energy: 1.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 59
Temperature: 1.100000
Total energy: -504.205827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.205827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.008425 (E_RNA)
where:
Base-Base interactions energy: -363.616
where: short stacking energy: -136.902
Base-Backbone interact. energy: 1.592
local terms energy: -143.877175
where:
bonds (distance) C4'-P energy: -26.982
bonds (distance) P-C4' energy: -22.157
flat angles C4'-P-C4' energy: -34.346
flat angles P-C4'-P energy: -14.481
tors. eta vs tors. theta energy: -45.912
Dist. restrs. and SS energy: 0.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.892 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 59
Temperature: 1.150000
Total energy: -519.296363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.296363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.787292 (E_RNA)
where:
Base-Base interactions energy: -374.344
where: short stacking energy: -148.670
Base-Backbone interact. energy: -0.006
local terms energy: -145.437174
where:
bonds (distance) C4'-P energy: -26.537
bonds (distance) P-C4' energy: -28.850
flat angles C4'-P-C4' energy: -24.862
flat angles P-C4'-P energy: -14.847
tors. eta vs tors. theta energy: -50.342
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 59
Temperature: 1.200000
Total energy: -486.680632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.680632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.926885 (E_RNA)
where:
Base-Base interactions energy: -349.397
where: short stacking energy: -135.307
Base-Backbone interact. energy: -0.395
local terms energy: -137.134940
where:
bonds (distance) C4'-P energy: -22.281
bonds (distance) P-C4' energy: -24.956
flat angles C4'-P-C4' energy: -27.317
flat angles P-C4'-P energy: -18.461
tors. eta vs tors. theta energy: -44.121
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 59
Temperature: 1.250000
Total energy: -452.392843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.392843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.128668 (E_RNA)
where:
Base-Base interactions energy: -319.750
where: short stacking energy: -116.034
Base-Backbone interact. energy: 0.543
local terms energy: -133.922010
where:
bonds (distance) C4'-P energy: -19.576
bonds (distance) P-C4' energy: -25.223
flat angles C4'-P-C4' energy: -30.213
flat angles P-C4'-P energy: -20.416
tors. eta vs tors. theta energy: -38.494
Dist. restrs. and SS energy: 0.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 59
Temperature: 1.300000
Total energy: -425.941779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.941779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.149917 (E_RNA)
where:
Base-Base interactions energy: -309.784
where: short stacking energy: -108.017
Base-Backbone interact. energy: -0.706
local terms energy: -116.660231
where:
bonds (distance) C4'-P energy: -13.513
bonds (distance) P-C4' energy: -31.045
flat angles C4'-P-C4' energy: -20.453
flat angles P-C4'-P energy: -22.895
tors. eta vs tors. theta energy: -28.753
Dist. restrs. and SS energy: 1.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 59
Temperature: 1.350000
Total energy: -355.140684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.140684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.621812 (E_RNA)
where:
Base-Base interactions energy: -255.368
where: short stacking energy: -93.731
Base-Backbone interact. energy: 0.087
local terms energy: -111.340837
where:
bonds (distance) C4'-P energy: -24.793
bonds (distance) P-C4' energy: -26.617
flat angles C4'-P-C4' energy: -24.983
flat angles P-C4'-P energy: -12.507
tors. eta vs tors. theta energy: -22.439
Dist. restrs. and SS energy: 11.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 60
Temperature: 0.900000
Total energy: -549.686080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.686080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.938703 (E_RNA)
where:
Base-Base interactions energy: -389.412
where: short stacking energy: -151.327
Base-Backbone interact. energy: -0.003
local terms energy: -161.222722
where:
bonds (distance) C4'-P energy: -26.411
bonds (distance) P-C4' energy: -27.300
flat angles C4'-P-C4' energy: -34.266
flat angles P-C4'-P energy: -21.846
tors. eta vs tors. theta energy: -51.399
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 60
Temperature: 0.950000
Total energy: -549.349235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.349235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.904591 (E_RNA)
where:
Base-Base interactions energy: -384.327
where: short stacking energy: -159.884
Base-Backbone interact. energy: -0.281
local terms energy: -165.296245
where:
bonds (distance) C4'-P energy: -23.109
bonds (distance) P-C4' energy: -30.213
flat angles C4'-P-C4' energy: -34.310
flat angles P-C4'-P energy: -27.663
tors. eta vs tors. theta energy: -50.001
Dist. restrs. and SS energy: 0.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 60
Temperature: 1.000000
Total energy: -534.059605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.059605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.652034 (E_RNA)
where:
Base-Base interactions energy: -376.883
where: short stacking energy: -152.556
Base-Backbone interact. energy: -0.001
local terms energy: -157.767361
where:
bonds (distance) C4'-P energy: -26.695
bonds (distance) P-C4' energy: -32.060
flat angles C4'-P-C4' energy: -28.992
flat angles P-C4'-P energy: -24.129
tors. eta vs tors. theta energy: -45.891
Dist. restrs. and SS energy: 0.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 60
Temperature: 1.050000
Total energy: -524.315373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.315373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.562740 (E_RNA)
where:
Base-Base interactions energy: -369.130
where: short stacking energy: -149.718
Base-Backbone interact. energy: -0.009
local terms energy: -155.423873
where:
bonds (distance) C4'-P energy: -28.115
bonds (distance) P-C4' energy: -25.499
flat angles C4'-P-C4' energy: -31.791
flat angles P-C4'-P energy: -24.390
tors. eta vs tors. theta energy: -45.629
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 60
Temperature: 1.100000
Total energy: -518.583423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.583423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.809830 (E_RNA)
where:
Base-Base interactions energy: -374.380
where: short stacking energy: -148.478
Base-Backbone interact. energy: -0.001
local terms energy: -145.429383
where:
bonds (distance) C4'-P energy: -25.880
bonds (distance) P-C4' energy: -24.560
flat angles C4'-P-C4' energy: -30.038
flat angles P-C4'-P energy: -18.062
tors. eta vs tors. theta energy: -46.890
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: 6, replica: 9
=====================================
Write number: 60
Temperature: 1.150000
Total energy: -499.799898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.799898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.173501 (E_RNA)
where:
Base-Base interactions energy: -357.011
where: short stacking energy: -135.402
Base-Backbone interact. energy: -0.027
local terms energy: -143.135583
where:
bonds (distance) C4'-P energy: -18.120
bonds (distance) P-C4' energy: -27.896
flat angles C4'-P-C4' energy: -32.722
flat angles P-C4'-P energy: -22.283
tors. eta vs tors. theta energy: -42.114
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 60
Temperature: 1.200000
Total energy: -491.220457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.220457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.050857 (E_RNA)
where:
Base-Base interactions energy: -349.745
where: short stacking energy: -137.065
Base-Backbone interact. energy: 0.335
local terms energy: -142.640632
where:
bonds (distance) C4'-P energy: -28.309
bonds (distance) P-C4' energy: -21.778
flat angles C4'-P-C4' energy: -28.467
flat angles P-C4'-P energy: -20.739
tors. eta vs tors. theta energy: -43.347
Dist. restrs. and SS energy: 0.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 60
Temperature: 1.250000
Total energy: -478.612639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.612639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.779377 (E_RNA)
where:
Base-Base interactions energy: -345.486
where: short stacking energy: -129.435
Base-Backbone interact. energy: -0.005
local terms energy: -133.288616
where:
bonds (distance) C4'-P energy: -13.310
bonds (distance) P-C4' energy: -28.414
flat angles C4'-P-C4' energy: -24.494
flat angles P-C4'-P energy: -23.787
tors. eta vs tors. theta energy: -43.285
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 60
Temperature: 1.300000
Total energy: -436.947873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.947873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.649669 (E_RNA)
where:
Base-Base interactions energy: -307.261
where: short stacking energy: -118.925
Base-Backbone interact. energy: -0.887
local terms energy: -131.500746
where:
bonds (distance) C4'-P energy: -25.833
bonds (distance) P-C4' energy: -20.227
flat angles C4'-P-C4' energy: -29.379
flat angles P-C4'-P energy: -18.556
tors. eta vs tors. theta energy: -37.505
Dist. restrs. and SS energy: 2.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 60
Temperature: 1.350000
Total energy: -381.533465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.533465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.389435 (E_RNA)
where:
Base-Base interactions energy: -271.511
where: short stacking energy: -100.135
Base-Backbone interact. energy: 1.000
local terms energy: -112.877778
where:
bonds (distance) C4'-P energy: -18.741
bonds (distance) P-C4' energy: -26.242
flat angles C4'-P-C4' energy: -21.563
flat angles P-C4'-P energy: -20.767
tors. eta vs tors. theta energy: -25.566
Dist. restrs. and SS energy: 1.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 61
Temperature: 0.900000
Total energy: -536.888112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.888112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.196812 (E_RNA)
where:
Base-Base interactions energy: -389.213
where: short stacking energy: -148.174
Base-Backbone interact. energy: -0.090
local terms energy: -147.893585
where:
bonds (distance) C4'-P energy: -18.802
bonds (distance) P-C4' energy: -28.799
flat angles C4'-P-C4' energy: -28.418
flat angles P-C4'-P energy: -23.609
tors. eta vs tors. theta energy: -48.266
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 61
Temperature: 0.950000
Total energy: -535.919010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.919010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.018821 (E_RNA)
where:
Base-Base interactions energy: -380.719
where: short stacking energy: -144.074
Base-Backbone interact. energy: -0.015
local terms energy: -155.693795
where:
bonds (distance) C4'-P energy: -26.691
bonds (distance) P-C4' energy: -25.193
flat angles C4'-P-C4' energy: -33.225
flat angles P-C4'-P energy: -25.364
tors. eta vs tors. theta energy: -45.220
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 61
Temperature: 1.000000
Total energy: -530.038346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.038346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.358052 (E_RNA)
where:
Base-Base interactions energy: -377.505
where: short stacking energy: -141.772
Base-Backbone interact. energy: -0.007
local terms energy: -152.846424
where:
bonds (distance) C4'-P energy: -26.280
bonds (distance) P-C4' energy: -23.878
flat angles C4'-P-C4' energy: -28.006
flat angles P-C4'-P energy: -26.971
tors. eta vs tors. theta energy: -47.712
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 61
Temperature: 1.050000
Total energy: -513.364139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.364139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.571445 (E_RNA)
where:
Base-Base interactions energy: -370.755
where: short stacking energy: -144.119
Base-Backbone interact. energy: -0.001
local terms energy: -142.815088
where:
bonds (distance) C4'-P energy: -18.479
bonds (distance) P-C4' energy: -29.430
flat angles C4'-P-C4' energy: -30.849
flat angles P-C4'-P energy: -18.011
tors. eta vs tors. theta energy: -46.045
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 61
Temperature: 1.100000
Total energy: -508.990435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.990435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.074828 (E_RNA)
where:
Base-Base interactions energy: -378.422
where: short stacking energy: -145.881
Base-Backbone interact. energy: -0.066
local terms energy: -130.586627
where:
bonds (distance) C4'-P energy: -20.693
bonds (distance) P-C4' energy: -21.539
flat angles C4'-P-C4' energy: -26.086
flat angles P-C4'-P energy: -18.265
tors. eta vs tors. theta energy: -44.004
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 61
Temperature: 1.150000
Total energy: -489.066328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.066328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.382804 (E_RNA)
where:
Base-Base interactions energy: -348.464
where: short stacking energy: -138.403
Base-Backbone interact. energy: -0.938
local terms energy: -142.385135
where:
bonds (distance) C4'-P energy: -28.501
bonds (distance) P-C4' energy: -26.845
flat angles C4'-P-C4' energy: -25.390
flat angles P-C4'-P energy: -21.084
tors. eta vs tors. theta energy: -40.565
Dist. restrs. and SS energy: 2.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 61
Temperature: 1.200000
Total energy: -492.194913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.194913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.586644 (E_RNA)
where:
Base-Base interactions energy: -364.588
where: short stacking energy: -136.181
Base-Backbone interact. energy: 1.020
local terms energy: -129.018487
where:
bonds (distance) C4'-P energy: -19.209
bonds (distance) P-C4' energy: -21.383
flat angles C4'-P-C4' energy: -21.475
flat angles P-C4'-P energy: -19.091
tors. eta vs tors. theta energy: -47.859
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: 8, replica: 8
=====================================
Write number: 61
Temperature: 1.250000
Total energy: -478.289655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.289655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.495125 (E_RNA)
where:
Base-Base interactions energy: -353.988
where: short stacking energy: -133.997
Base-Backbone interact. energy: -0.005
local terms energy: -125.804821
where:
bonds (distance) C4'-P energy: -18.857
bonds (distance) P-C4' energy: -23.327
flat angles C4'-P-C4' energy: -24.543
flat angles P-C4'-P energy: -15.174
tors. eta vs tors. theta energy: -43.904
Dist. restrs. and SS energy: 1.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 61
Temperature: 1.300000
Total energy: -430.533931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.533931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.214557 (E_RNA)
where:
Base-Base interactions energy: -302.584
where: short stacking energy: -117.078
Base-Backbone interact. energy: 0.150
local terms energy: -128.779642
where:
bonds (distance) C4'-P energy: -24.925
bonds (distance) P-C4' energy: -22.834
flat angles C4'-P-C4' energy: -29.039
flat angles P-C4'-P energy: -17.702
tors. eta vs tors. theta energy: -34.280
Dist. restrs. and SS energy: 0.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 61
Temperature: 1.350000
Total energy: -348.127129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.127129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.470747 (E_RNA)
where:
Base-Base interactions energy: -253.591
where: short stacking energy: -92.198
Base-Backbone interact. energy: -0.100
local terms energy: -102.809497
where:
bonds (distance) C4'-P energy: -24.427
bonds (distance) P-C4' energy: -19.540
flat angles C4'-P-C4' energy: -24.012
flat angles P-C4'-P energy: -13.034
tors. eta vs tors. theta energy: -21.798
Dist. restrs. and SS energy: 8.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 62
Temperature: 0.900000
Total energy: -548.499088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.499088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.941140 (E_RNA)
where:
Base-Base interactions energy: -384.764
where: short stacking energy: -147.324
Base-Backbone interact. energy: -0.002
local terms energy: -164.175120
where:
bonds (distance) C4'-P energy: -25.102
bonds (distance) P-C4' energy: -26.367
flat angles C4'-P-C4' energy: -33.772
flat angles P-C4'-P energy: -30.083
tors. eta vs tors. theta energy: -48.852
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 62
Temperature: 0.950000
Total energy: -536.243223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.243223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.757887 (E_RNA)
where:
Base-Base interactions energy: -380.474
where: short stacking energy: -152.861
Base-Backbone interact. energy: -0.003
local terms energy: -156.281754
where:
bonds (distance) C4'-P energy: -28.519
bonds (distance) P-C4' energy: -23.976
flat angles C4'-P-C4' energy: -28.964
flat angles P-C4'-P energy: -25.391
tors. eta vs tors. theta energy: -49.432
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 62
Temperature: 1.000000
Total energy: -530.558377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.558377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.204834 (E_RNA)
where:
Base-Base interactions energy: -379.148
where: short stacking energy: -153.190
Base-Backbone interact. energy: -0.010
local terms energy: -152.739658
where:
bonds (distance) C4'-P energy: -21.483
bonds (distance) P-C4' energy: -27.458
flat angles C4'-P-C4' energy: -31.906
flat angles P-C4'-P energy: -24.017
tors. eta vs tors. theta energy: -47.875
Dist. restrs. and SS energy: 0.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 62
Temperature: 1.050000
Total energy: -505.536028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.536028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.010952 (E_RNA)
where:
Base-Base interactions energy: -357.404
where: short stacking energy: -134.390
Base-Backbone interact. energy: -0.977
local terms energy: -147.692615
where:
bonds (distance) C4'-P energy: -30.471
bonds (distance) P-C4' energy: -25.687
flat angles C4'-P-C4' energy: -28.463
flat angles P-C4'-P energy: -20.614
tors. eta vs tors. theta energy: -42.457
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 62
Temperature: 1.100000
Total energy: -492.033917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.033917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.457699 (E_RNA)
where:
Base-Base interactions energy: -354.025
where: short stacking energy: -131.864
Base-Backbone interact. energy: -0.358
local terms energy: -138.075581
where:
bonds (distance) C4'-P energy: -27.532
bonds (distance) P-C4' energy: -28.472
flat angles C4'-P-C4' energy: -25.937
flat angles P-C4'-P energy: -17.823
tors. eta vs tors. theta energy: -38.312
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 62
Temperature: 1.150000
Total energy: -502.287495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.287495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.488678 (E_RNA)
where:
Base-Base interactions energy: -356.930
where: short stacking energy: -132.460
Base-Backbone interact. energy: -0.770
local terms energy: -147.511822
where:
bonds (distance) C4'-P energy: -24.360
bonds (distance) P-C4' energy: -32.100
flat angles C4'-P-C4' energy: -28.378
flat angles P-C4'-P energy: -19.662
tors. eta vs tors. theta energy: -43.011
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.723 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 62
Temperature: 1.200000
Total energy: -495.136677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.136677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.821269 (E_RNA)
where:
Base-Base interactions energy: -355.996
where: short stacking energy: -134.165
Base-Backbone interact. energy: -0.260
local terms energy: -139.565236
where:
bonds (distance) C4'-P energy: -23.351
bonds (distance) P-C4' energy: -25.483
flat angles C4'-P-C4' energy: -30.606
flat angles P-C4'-P energy: -15.238
tors. eta vs tors. theta energy: -44.887
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: 8, replica: 9
=====================================
Write number: 62
Temperature: 1.250000
Total energy: -503.634924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.634924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.000078 (E_RNA)
where:
Base-Base interactions energy: -367.527
where: short stacking energy: -142.560
Base-Backbone interact. energy: -0.778
local terms energy: -137.437766
where:
bonds (distance) C4'-P energy: -22.243
bonds (distance) P-C4' energy: -24.450
flat angles C4'-P-C4' energy: -22.510
flat angles P-C4'-P energy: -18.990
tors. eta vs tors. theta energy: -49.244
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.742 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 62
Temperature: 1.300000
Total energy: -442.056037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.056037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.782390 (E_RNA)
where:
Base-Base interactions energy: -321.075
where: short stacking energy: -111.089
Base-Backbone interact. energy: -1.376
local terms energy: -120.331873
where:
bonds (distance) C4'-P energy: -17.915
bonds (distance) P-C4' energy: -20.613
flat angles C4'-P-C4' energy: -29.672
flat angles P-C4'-P energy: -16.437
tors. eta vs tors. theta energy: -35.696
Dist. restrs. and SS energy: 0.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 62
Temperature: 1.350000
Total energy: -355.680839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.680839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.980717 (E_RNA)
where:
Base-Base interactions energy: -274.326
where: short stacking energy: -91.810
Base-Backbone interact. energy: 7.974
local terms energy: -96.629312
where:
bonds (distance) C4'-P energy: -14.098
bonds (distance) P-C4' energy: -17.307
flat angles C4'-P-C4' energy: -24.094
flat angles P-C4'-P energy: -12.911
tors. eta vs tors. theta energy: -28.220
Dist. restrs. and SS energy: 7.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 63
Temperature: 0.900000
Total energy: -552.713386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.713386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.090245 (E_RNA)
where:
Base-Base interactions energy: -388.881
where: short stacking energy: -155.598
Base-Backbone interact. energy: -0.011
local terms energy: -164.198334
where:
bonds (distance) C4'-P energy: -23.130
bonds (distance) P-C4' energy: -32.827
flat angles C4'-P-C4' energy: -34.396
flat angles P-C4'-P energy: -24.989
tors. eta vs tors. theta energy: -48.856
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 63
Temperature: 0.950000
Total energy: -553.245234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.245234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.270246 (E_RNA)
where:
Base-Base interactions energy: -383.038
where: short stacking energy: -149.097
Base-Backbone interact. energy: -0.296
local terms energy: -169.936488
where:
bonds (distance) C4'-P energy: -25.991
bonds (distance) P-C4' energy: -30.656
flat angles C4'-P-C4' energy: -37.033
flat angles P-C4'-P energy: -26.309
tors. eta vs tors. theta energy: -49.949
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 63
Temperature: 1.000000
Total energy: -542.036569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.036569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.611842 (E_RNA)
where:
Base-Base interactions energy: -384.454
where: short stacking energy: -154.997
Base-Backbone interact. energy: -0.042
local terms energy: -158.115664
where:
bonds (distance) C4'-P energy: -27.183
bonds (distance) P-C4' energy: -25.787
flat angles C4'-P-C4' energy: -32.212
flat angles P-C4'-P energy: -24.272
tors. eta vs tors. theta energy: -48.662
Dist. restrs. and SS energy: 0.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 63
Temperature: 1.050000
Total energy: -526.344798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.344798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.748625 (E_RNA)
where:
Base-Base interactions energy: -370.824
where: short stacking energy: -142.422
Base-Backbone interact. energy: -0.256
local terms energy: -156.046990
where:
bonds (distance) C4'-P energy: -25.585
bonds (distance) P-C4' energy: -31.077
flat angles C4'-P-C4' energy: -32.880
flat angles P-C4'-P energy: -24.613
tors. eta vs tors. theta energy: -41.892
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 63
Temperature: 1.100000
Total energy: -491.098916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.098916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.522723 (E_RNA)
where:
Base-Base interactions energy: -356.109
where: short stacking energy: -137.216
Base-Backbone interact. energy: -0.272
local terms energy: -135.733367
where:
bonds (distance) C4'-P energy: -24.210
bonds (distance) P-C4' energy: -23.714
flat angles C4'-P-C4' energy: -23.627
flat angles P-C4'-P energy: -22.085
tors. eta vs tors. theta energy: -42.097
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 63
Temperature: 1.150000
Total energy: -500.093106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.093106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.784373 (E_RNA)
where:
Base-Base interactions energy: -362.068
where: short stacking energy: -145.150
Base-Backbone interact. energy: -0.004
local terms energy: -138.712478
where:
bonds (distance) C4'-P energy: -18.476
bonds (distance) P-C4' energy: -26.101
flat angles C4'-P-C4' energy: -30.727
flat angles P-C4'-P energy: -18.184
tors. eta vs tors. theta energy: -45.224
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: 5
=====================================
Write number: 63
Temperature: 1.200000
Total energy: -490.970550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.970550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.739911 (E_RNA)
where:
Base-Base interactions energy: -346.032
where: short stacking energy: -136.003
Base-Backbone interact. energy: -0.001
local terms energy: -145.706754
where:
bonds (distance) C4'-P energy: -20.713
bonds (distance) P-C4' energy: -31.045
flat angles C4'-P-C4' energy: -27.862
flat angles P-C4'-P energy: -22.900
tors. eta vs tors. theta energy: -43.186
Dist. restrs. and SS energy: 0.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 63
Temperature: 1.250000
Total energy: -487.287656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.287656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.880097 (E_RNA)
where:
Base-Base interactions energy: -362.514
where: short stacking energy: -127.497
Base-Backbone interact. energy: -0.020
local terms energy: -126.428011
where:
bonds (distance) C4'-P energy: -18.462
bonds (distance) P-C4' energy: -24.424
flat angles C4'-P-C4' energy: -26.469
flat angles P-C4'-P energy: -12.763
tors. eta vs tors. theta energy: -44.311
Dist. restrs. and SS energy: 1.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 63
Temperature: 1.300000
Total energy: -452.677335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.677335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.120358 (E_RNA)
where:
Base-Base interactions energy: -322.320
where: short stacking energy: -113.844
Base-Backbone interact. energy: -0.046
local terms energy: -130.753621
where:
bonds (distance) C4'-P energy: -16.452
bonds (distance) P-C4' energy: -28.732
flat angles C4'-P-C4' energy: -32.621
flat angles P-C4'-P energy: -13.950
tors. eta vs tors. theta energy: -38.998
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: 10, replica: 4
=====================================
Write number: 63
Temperature: 1.350000
Total energy: -409.620384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.620384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.407829 (E_RNA)
where:
Base-Base interactions energy: -299.424
where: short stacking energy: -107.787
Base-Backbone interact. energy: -0.292
local terms energy: -112.830277
where:
bonds (distance) C4'-P energy: -25.213
bonds (distance) P-C4' energy: -22.924
flat angles C4'-P-C4' energy: -18.656
flat angles P-C4'-P energy: -18.897
tors. eta vs tors. theta energy: -27.141
Dist. restrs. and SS energy: 1.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.139 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 64
Temperature: 0.900000
Total energy: -545.438323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.438323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.693448 (E_RNA)
where:
Base-Base interactions energy: -383.528
where: short stacking energy: -146.566
Base-Backbone interact. energy: -0.002
local terms energy: -162.164714
where:
bonds (distance) C4'-P energy: -21.945
bonds (distance) P-C4' energy: -33.015
flat angles C4'-P-C4' energy: -32.553
flat angles P-C4'-P energy: -24.577
tors. eta vs tors. theta energy: -50.075
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 64
Temperature: 0.950000
Total energy: -543.028364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.028364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.438795 (E_RNA)
where:
Base-Base interactions energy: -378.756
where: short stacking energy: -143.180
Base-Backbone interact. energy: -0.004
local terms energy: -164.679130
where:
bonds (distance) C4'-P energy: -29.898
bonds (distance) P-C4' energy: -29.249
flat angles C4'-P-C4' energy: -31.442
flat angles P-C4'-P energy: -25.735
tors. eta vs tors. theta energy: -48.356
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 64
Temperature: 1.000000
Total energy: -536.912107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.912107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.410084 (E_RNA)
where:
Base-Base interactions energy: -378.440
where: short stacking energy: -149.006
Base-Backbone interact. energy: -0.002
local terms energy: -158.968141
where:
bonds (distance) C4'-P energy: -24.513
bonds (distance) P-C4' energy: -30.107
flat angles C4'-P-C4' energy: -30.049
flat angles P-C4'-P energy: -27.449
tors. eta vs tors. theta energy: -46.850
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 64
Temperature: 1.050000
Total energy: -516.346246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.346246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.295051 (E_RNA)
where:
Base-Base interactions energy: -365.108
where: short stacking energy: -139.667
Base-Backbone interact. energy: -0.054
local terms energy: -152.133233
where:
bonds (distance) C4'-P energy: -27.522
bonds (distance) P-C4' energy: -28.599
flat angles C4'-P-C4' energy: -26.115
flat angles P-C4'-P energy: -24.951
tors. eta vs tors. theta energy: -44.947
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: 5, replica: 2
=====================================
Write number: 64
Temperature: 1.100000
Total energy: -507.737742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.737742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.888560 (E_RNA)
where:
Base-Base interactions energy: -365.556
where: short stacking energy: -134.372
Base-Backbone interact. energy: -0.753
local terms energy: -142.437758
where:
bonds (distance) C4'-P energy: -24.433
bonds (distance) P-C4' energy: -26.525
flat angles C4'-P-C4' energy: -27.575
flat angles P-C4'-P energy: -22.752
tors. eta vs tors. theta energy: -41.152
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 64
Temperature: 1.150000
Total energy: -506.048307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.048307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.577906 (E_RNA)
where:
Base-Base interactions energy: -361.343
where: short stacking energy: -145.640
Base-Backbone interact. energy: -0.003
local terms energy: -145.231947
where:
bonds (distance) C4'-P energy: -21.284
bonds (distance) P-C4' energy: -20.292
flat angles C4'-P-C4' energy: -31.550
flat angles P-C4'-P energy: -24.458
tors. eta vs tors. theta energy: -47.648
Dist. restrs. and SS energy: 0.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 64
Temperature: 1.200000
Total energy: -494.435738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.435738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.100758 (E_RNA)
where:
Base-Base interactions energy: -352.216
where: short stacking energy: -130.766
Base-Backbone interact. energy: -0.002
local terms energy: -142.882482
where:
bonds (distance) C4'-P energy: -27.300
bonds (distance) P-C4' energy: -25.939
flat angles C4'-P-C4' energy: -30.403
flat angles P-C4'-P energy: -17.639
tors. eta vs tors. theta energy: -41.602
Dist. restrs. and SS energy: 0.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 64
Temperature: 1.250000
Total energy: -479.125937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.125937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.576595 (E_RNA)
where:
Base-Base interactions energy: -352.441
where: short stacking energy: -133.300
Base-Backbone interact. energy: -0.326
local terms energy: -127.809643
where:
bonds (distance) C4'-P energy: -18.457
bonds (distance) P-C4' energy: -21.084
flat angles C4'-P-C4' energy: -25.834
flat angles P-C4'-P energy: -16.832
tors. eta vs tors. theta energy: -45.602
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: 9, replica: 4
=====================================
Write number: 64
Temperature: 1.300000
Total energy: -417.128745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.128745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.482611 (E_RNA)
where:
Base-Base interactions energy: -285.576
where: short stacking energy: -106.894
Base-Backbone interact. energy: 0.803
local terms energy: -134.709752
where:
bonds (distance) C4'-P energy: -28.139
bonds (distance) P-C4' energy: -26.741
flat angles C4'-P-C4' energy: -29.405
flat angles P-C4'-P energy: -17.696
tors. eta vs tors. theta energy: -32.729
Dist. restrs. and SS energy: 2.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 64
Temperature: 1.350000
Total energy: -417.225966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.225966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.986585 (E_RNA)
where:
Base-Base interactions energy: -301.570
where: short stacking energy: -104.587
Base-Backbone interact. energy: -1.084
local terms energy: -115.332910
where:
bonds (distance) C4'-P energy: -17.574
bonds (distance) P-C4' energy: -23.300
flat angles C4'-P-C4' energy: -27.049
flat angles P-C4'-P energy: -14.331
tors. eta vs tors. theta energy: -33.079
Dist. restrs. and SS energy: 0.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 65
Temperature: 0.900000
Total energy: -561.277004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.277004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.599230 (E_RNA)
where:
Base-Base interactions energy: -393.745
where: short stacking energy: -159.229
Base-Backbone interact. energy: -0.001
local terms energy: -167.853190
where:
bonds (distance) C4'-P energy: -27.847
bonds (distance) P-C4' energy: -29.484
flat angles C4'-P-C4' energy: -33.995
flat angles P-C4'-P energy: -26.034
tors. eta vs tors. theta energy: -50.493
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 65
Temperature: 0.950000
Total energy: -530.038804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.038804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.742539 (E_RNA)
where:
Base-Base interactions energy: -371.658
where: short stacking energy: -147.806
Base-Backbone interact. energy: -0.001
local terms energy: -159.083593
where:
bonds (distance) C4'-P energy: -25.986
bonds (distance) P-C4' energy: -29.326
flat angles C4'-P-C4' energy: -32.474
flat angles P-C4'-P energy: -23.572
tors. eta vs tors. theta energy: -47.726
Dist. restrs. and SS energy: 0.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 65
Temperature: 1.000000
Total energy: -524.691489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.691489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.890224 (E_RNA)
where:
Base-Base interactions energy: -371.436
where: short stacking energy: -144.232
Base-Backbone interact. energy: -0.004
local terms energy: -153.450442
where:
bonds (distance) C4'-P energy: -25.485
bonds (distance) P-C4' energy: -30.363
flat angles C4'-P-C4' energy: -31.272
flat angles P-C4'-P energy: -21.985
tors. eta vs tors. theta energy: -44.345
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: 4, replica: 3
=====================================
Write number: 65
Temperature: 1.050000
Total energy: -523.941691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.941691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.357637 (E_RNA)
where:
Base-Base interactions energy: -386.395
where: short stacking energy: -151.778
Base-Backbone interact. energy: -0.002
local terms energy: -138.053431
where:
bonds (distance) C4'-P energy: -22.361
bonds (distance) P-C4' energy: -18.794
flat angles C4'-P-C4' energy: -29.999
flat angles P-C4'-P energy: -23.438
tors. eta vs tors. theta energy: -43.462
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 65
Temperature: 1.100000
Total energy: -490.761542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.761542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.486360 (E_RNA)
where:
Base-Base interactions energy: -355.535
where: short stacking energy: -131.473
Base-Backbone interact. energy: -0.340
local terms energy: -135.611549
where:
bonds (distance) C4'-P energy: -18.305
bonds (distance) P-C4' energy: -25.992
flat angles C4'-P-C4' energy: -26.670
flat angles P-C4'-P energy: -25.304
tors. eta vs tors. theta energy: -39.340
Dist. restrs. and SS energy: 0.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 65
Temperature: 1.150000
Total energy: -517.772189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.772189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.278979 (E_RNA)
where:
Base-Base interactions energy: -373.666
where: short stacking energy: -148.442
Base-Backbone interact. energy: -0.222
local terms energy: -144.391555
where:
bonds (distance) C4'-P energy: -22.575
bonds (distance) P-C4' energy: -24.878
flat angles C4'-P-C4' energy: -28.964
flat angles P-C4'-P energy: -21.812
tors. eta vs tors. theta energy: -46.163
Dist. restrs. and SS energy: 0.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 65
Temperature: 1.200000
Total energy: -500.667991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.667991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.504030 (E_RNA)
where:
Base-Base interactions energy: -349.793
where: short stacking energy: -144.248
Base-Backbone interact. energy: -0.235
local terms energy: -151.476063
where:
bonds (distance) C4'-P energy: -24.540
bonds (distance) P-C4' energy: -26.983
flat angles C4'-P-C4' energy: -30.963
flat angles P-C4'-P energy: -26.264
tors. eta vs tors. theta energy: -42.726
Dist. restrs. and SS energy: 0.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 65
Temperature: 1.250000
Total energy: -495.567181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.567181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.557388 (E_RNA)
where:
Base-Base interactions energy: -362.011
where: short stacking energy: -140.424
Base-Backbone interact. energy: 1.288
local terms energy: -135.834955
where:
bonds (distance) C4'-P energy: -22.997
bonds (distance) P-C4' energy: -20.764
flat angles C4'-P-C4' energy: -27.783
flat angles P-C4'-P energy: -17.404
tors. eta vs tors. theta energy: -46.888
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: 9, replica: 4
=====================================
Write number: 65
Temperature: 1.300000
Total energy: -428.804672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.804672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.343463 (E_RNA)
where:
Base-Base interactions energy: -308.181
where: short stacking energy: -106.875
Base-Backbone interact. energy: -0.211
local terms energy: -121.951747
where:
bonds (distance) C4'-P energy: -22.696
bonds (distance) P-C4' energy: -16.379
flat angles C4'-P-C4' energy: -31.414
flat angles P-C4'-P energy: -20.642
tors. eta vs tors. theta energy: -30.821
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: 10, replica: 7
=====================================
Write number: 65
Temperature: 1.350000
Total energy: -423.085990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.085990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.257485 (E_RNA)
where:
Base-Base interactions energy: -292.402
where: short stacking energy: -100.543
Base-Backbone interact. energy: -0.262
local terms energy: -131.593570
where:
bonds (distance) C4'-P energy: -26.737
bonds (distance) P-C4' energy: -30.470
flat angles C4'-P-C4' energy: -24.795
flat angles P-C4'-P energy: -17.185
tors. eta vs tors. theta energy: -32.406
Dist. restrs. and SS energy: 1.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 66
Temperature: 0.900000
Total energy: -554.150470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.150470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.763058 (E_RNA)
where:
Base-Base interactions energy: -395.969
where: short stacking energy: -161.592
Base-Backbone interact. energy: -0.032
local terms energy: -158.762415
where:
bonds (distance) C4'-P energy: -30.852
bonds (distance) P-C4' energy: -28.042
flat angles C4'-P-C4' energy: -26.467
flat angles P-C4'-P energy: -23.077
tors. eta vs tors. theta energy: -50.324
Dist. restrs. and SS energy: 0.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 66
Temperature: 0.950000
Total energy: -539.852058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.852058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.687920 (E_RNA)
where:
Base-Base interactions energy: -386.697
where: short stacking energy: -151.878
Base-Backbone interact. energy: -0.017
local terms energy: -154.179139
where:
bonds (distance) C4'-P energy: -26.308
bonds (distance) P-C4' energy: -25.109
flat angles C4'-P-C4' energy: -31.972
flat angles P-C4'-P energy: -22.870
tors. eta vs tors. theta energy: -47.919
Dist. restrs. and SS energy: 0.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 66
Temperature: 1.000000
Total energy: -530.668074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.668074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.959356 (E_RNA)
where:
Base-Base interactions energy: -378.977
where: short stacking energy: -151.457
Base-Backbone interact. energy: -0.070
local terms energy: -151.913084
where:
bonds (distance) C4'-P energy: -28.731
bonds (distance) P-C4' energy: -28.022
flat angles C4'-P-C4' energy: -28.397
flat angles P-C4'-P energy: -21.746
tors. eta vs tors. theta energy: -45.017
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: 4, replica: 3
=====================================
Write number: 66
Temperature: 1.050000
Total energy: -516.629051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.629051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.934164 (E_RNA)
where:
Base-Base interactions energy: -365.862
where: short stacking energy: -149.058
Base-Backbone interact. energy: -0.234
local terms energy: -150.838853
where:
bonds (distance) C4'-P energy: -24.478
bonds (distance) P-C4' energy: -26.213
flat angles C4'-P-C4' energy: -33.829
flat angles P-C4'-P energy: -19.472
tors. eta vs tors. theta energy: -46.847
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 66
Temperature: 1.100000
Total energy: -506.489108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.489108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.592680 (E_RNA)
where:
Base-Base interactions energy: -369.185
where: short stacking energy: -139.742
Base-Backbone interact. energy: -0.031
local terms energy: -137.376702
where:
bonds (distance) C4'-P energy: -21.636
bonds (distance) P-C4' energy: -24.970
flat angles C4'-P-C4' energy: -28.544
flat angles P-C4'-P energy: -20.615
tors. eta vs tors. theta energy: -41.612
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 66
Temperature: 1.150000
Total energy: -478.859503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.859503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.150715 (E_RNA)
where:
Base-Base interactions energy: -357.292
where: short stacking energy: -135.212
Base-Backbone interact. energy: -0.313
local terms energy: -121.545711
where:
bonds (distance) C4'-P energy: -23.689
bonds (distance) P-C4' energy: -21.716
flat angles C4'-P-C4' energy: -20.314
flat angles P-C4'-P energy: -14.221
tors. eta vs tors. theta energy: -41.606
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 66
Temperature: 1.200000
Total energy: -509.753064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.753064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.318911 (E_RNA)
where:
Base-Base interactions energy: -361.552
where: short stacking energy: -135.386
Base-Backbone interact. energy: -0.003
local terms energy: -148.763587
where:
bonds (distance) C4'-P energy: -26.815
bonds (distance) P-C4' energy: -21.400
flat angles C4'-P-C4' energy: -33.711
flat angles P-C4'-P energy: -19.716
tors. eta vs tors. theta energy: -47.122
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: 8
=====================================
Write number: 66
Temperature: 1.250000
Total energy: -496.528129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.528129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.016210 (E_RNA)
where:
Base-Base interactions energy: -353.875
where: short stacking energy: -143.634
Base-Backbone interact. energy: -0.022
local terms energy: -143.119079
where:
bonds (distance) C4'-P energy: -25.605
bonds (distance) P-C4' energy: -19.441
flat angles C4'-P-C4' energy: -32.314
flat angles P-C4'-P energy: -19.191
tors. eta vs tors. theta energy: -46.568
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 66
Temperature: 1.300000
Total energy: -435.801616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.801616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.426994 (E_RNA)
where:
Base-Base interactions energy: -316.094
where: short stacking energy: -116.160
Base-Backbone interact. energy: 1.744
local terms energy: -122.076600
where:
bonds (distance) C4'-P energy: -18.062
bonds (distance) P-C4' energy: -25.992
flat angles C4'-P-C4' energy: -23.453
flat angles P-C4'-P energy: -21.165
tors. eta vs tors. theta energy: -33.405
Dist. restrs. and SS energy: 0.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 66
Temperature: 1.350000
Total energy: -411.150357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.150357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.090100 (E_RNA)
where:
Base-Base interactions energy: -312.624
where: short stacking energy: -97.628
Base-Backbone interact. energy: 3.652
local terms energy: -106.118965
where:
bonds (distance) C4'-P energy: -15.002
bonds (distance) P-C4' energy: -24.321
flat angles C4'-P-C4' energy: -23.681
flat angles P-C4'-P energy: -15.868
tors. eta vs tors. theta energy: -27.247
Dist. restrs. and SS energy: 3.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 67
Temperature: 0.900000
Total energy: -546.497454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.497454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.606665 (E_RNA)
where:
Base-Base interactions energy: -393.994
where: short stacking energy: -155.620
Base-Backbone interact. energy: -0.003
local terms energy: -152.749982
where:
bonds (distance) C4'-P energy: -24.574
bonds (distance) P-C4' energy: -28.598
flat angles C4'-P-C4' energy: -30.098
flat angles P-C4'-P energy: -19.958
tors. eta vs tors. theta energy: -49.522
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 67
Temperature: 0.950000
Total energy: -546.862226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.862226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.911017 (E_RNA)
where:
Base-Base interactions energy: -395.018
where: short stacking energy: -153.305
Base-Backbone interact. energy: -0.003
local terms energy: -152.890229
where:
bonds (distance) C4'-P energy: -24.234
bonds (distance) P-C4' energy: -28.402
flat angles C4'-P-C4' energy: -29.424
flat angles P-C4'-P energy: -22.892
tors. eta vs tors. theta energy: -47.937
Dist. restrs. and SS energy: 1.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 67
Temperature: 1.000000
Total energy: -543.546057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.546057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.760770 (E_RNA)
where:
Base-Base interactions energy: -383.084
where: short stacking energy: -153.132
Base-Backbone interact. energy: -0.013
local terms energy: -160.664008
where:
bonds (distance) C4'-P energy: -23.835
bonds (distance) P-C4' energy: -27.007
flat angles C4'-P-C4' energy: -33.993
flat angles P-C4'-P energy: -27.136
tors. eta vs tors. theta energy: -48.693
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 67
Temperature: 1.050000
Total energy: -509.059225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.059225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.386737 (E_RNA)
where:
Base-Base interactions energy: -362.931
where: short stacking energy: -137.661
Base-Backbone interact. energy: -0.029
local terms energy: -146.983521
where:
bonds (distance) C4'-P energy: -22.645
bonds (distance) P-C4' energy: -23.881
flat angles C4'-P-C4' energy: -31.576
flat angles P-C4'-P energy: -24.613
tors. eta vs tors. theta energy: -44.268
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 67
Temperature: 1.100000
Total energy: -504.645734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.645734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.839714 (E_RNA)
where:
Base-Base interactions energy: -359.800
where: short stacking energy: -140.879
Base-Backbone interact. energy: -0.079
local terms energy: -145.096260
where:
bonds (distance) C4'-P energy: -22.988
bonds (distance) P-C4' energy: -26.389
flat angles C4'-P-C4' energy: -32.474
flat angles P-C4'-P energy: -17.546
tors. eta vs tors. theta energy: -45.700
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 67
Temperature: 1.150000
Total energy: -503.269898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.269898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.696543 (E_RNA)
where:
Base-Base interactions energy: -356.436
where: short stacking energy: -138.201
Base-Backbone interact. energy: -0.005
local terms energy: -149.117409
where:
bonds (distance) C4'-P energy: -28.049
bonds (distance) P-C4' energy: -24.144
flat angles C4'-P-C4' energy: -30.240
flat angles P-C4'-P energy: -22.310
tors. eta vs tors. theta energy: -44.375
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.862 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 67
Temperature: 1.200000
Total energy: -479.200444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.200444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.195562 (E_RNA)
where:
Base-Base interactions energy: -345.342
where: short stacking energy: -133.523
Base-Backbone interact. energy: -0.747
local terms energy: -134.218644
where:
bonds (distance) C4'-P energy: -26.216
bonds (distance) P-C4' energy: -26.243
flat angles C4'-P-C4' energy: -21.416
flat angles P-C4'-P energy: -22.225
tors. eta vs tors. theta energy: -38.118
Dist. restrs. and SS energy: 0.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 67
Temperature: 1.250000
Total energy: -475.214494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.214494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.158237 (E_RNA)
where:
Base-Base interactions energy: -350.182
where: short stacking energy: -132.635
Base-Backbone interact. energy: -0.033
local terms energy: -125.943270
where:
bonds (distance) C4'-P energy: -20.848
bonds (distance) P-C4' energy: -18.046
flat angles C4'-P-C4' energy: -29.428
flat angles P-C4'-P energy: -19.902
tors. eta vs tors. theta energy: -37.719
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: 9, replica: 7
=====================================
Write number: 67
Temperature: 1.300000
Total energy: -447.140811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.140811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.124223 (E_RNA)
where:
Base-Base interactions energy: -330.498
where: short stacking energy: -122.233
Base-Backbone interact. energy: 1.505
local terms energy: -119.131140
where:
bonds (distance) C4'-P energy: -12.299
bonds (distance) P-C4' energy: -16.955
flat angles C4'-P-C4' energy: -27.674
flat angles P-C4'-P energy: -25.303
tors. eta vs tors. theta energy: -36.899
Dist. restrs. and SS energy: 0.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 67
Temperature: 1.350000
Total energy: -397.132916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.132916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.862175 (E_RNA)
where:
Base-Base interactions energy: -284.704
where: short stacking energy: -106.143
Base-Backbone interact. energy: -0.478
local terms energy: -117.680306
where:
bonds (distance) C4'-P energy: -24.574
bonds (distance) P-C4' energy: -16.232
flat angles C4'-P-C4' energy: -24.131
flat angles P-C4'-P energy: -22.405
tors. eta vs tors. theta energy: -30.338
Dist. restrs. and SS energy: 5.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 68
Temperature: 0.900000
Total energy: -559.925750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.925750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.173500 (E_RNA)
where:
Base-Base interactions energy: -392.887
where: short stacking energy: -156.786
Base-Backbone interact. energy: -0.002
local terms energy: -167.284678
where:
bonds (distance) C4'-P energy: -27.436
bonds (distance) P-C4' energy: -29.265
flat angles C4'-P-C4' energy: -31.750
flat angles P-C4'-P energy: -27.073
tors. eta vs tors. theta energy: -51.760
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 68
Temperature: 0.950000
Total energy: -547.028390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.028390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.599425 (E_RNA)
where:
Base-Base interactions energy: -381.904
where: short stacking energy: -147.025
Base-Backbone interact. energy: -0.534
local terms energy: -165.160733
where:
bonds (distance) C4'-P energy: -29.617
bonds (distance) P-C4' energy: -34.006
flat angles C4'-P-C4' energy: -31.112
flat angles P-C4'-P energy: -20.160
tors. eta vs tors. theta energy: -50.266
Dist. restrs. and SS energy: 0.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 68
Temperature: 1.000000
Total energy: -534.376383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.376383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.129436 (E_RNA)
where:
Base-Base interactions energy: -382.334
where: short stacking energy: -148.374
Base-Backbone interact. energy: -0.003
local terms energy: -152.792047
where:
bonds (distance) C4'-P energy: -26.224
bonds (distance) P-C4' energy: -29.481
flat angles C4'-P-C4' energy: -27.822
flat angles P-C4'-P energy: -25.018
tors. eta vs tors. theta energy: -44.247
Dist. restrs. and SS energy: 0.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 68
Temperature: 1.050000
Total energy: -515.615607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.615607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.922334 (E_RNA)
where:
Base-Base interactions energy: -363.764
where: short stacking energy: -141.408
Base-Backbone interact. energy: -0.005
local terms energy: -152.154037
where:
bonds (distance) C4'-P energy: -25.809
bonds (distance) P-C4' energy: -32.236
flat angles C4'-P-C4' energy: -29.823
flat angles P-C4'-P energy: -21.387
tors. eta vs tors. theta energy: -42.899
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 68
Temperature: 1.100000
Total energy: -514.855831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.855831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.352983 (E_RNA)
where:
Base-Base interactions energy: -364.344
where: short stacking energy: -148.165
Base-Backbone interact. energy: -0.003
local terms energy: -151.666637
where:
bonds (distance) C4'-P energy: -23.412
bonds (distance) P-C4' energy: -20.467
flat angles C4'-P-C4' energy: -33.397
flat angles P-C4'-P energy: -25.411
tors. eta vs tors. theta energy: -48.980
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 68
Temperature: 1.150000
Total energy: -509.017786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.017786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.135847 (E_RNA)
where:
Base-Base interactions energy: -359.062
where: short stacking energy: -145.252
Base-Backbone interact. energy: -0.061
local terms energy: -151.013140
where:
bonds (distance) C4'-P energy: -25.950
bonds (distance) P-C4' energy: -26.870
flat angles C4'-P-C4' energy: -31.365
flat angles P-C4'-P energy: -21.774
tors. eta vs tors. theta energy: -45.055
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: 7, replica: 8
=====================================
Write number: 68
Temperature: 1.200000
Total energy: -499.930564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.930564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.629829 (E_RNA)
where:
Base-Base interactions energy: -350.204
where: short stacking energy: -139.175
Base-Backbone interact. energy: -0.347
local terms energy: -150.078255
where:
bonds (distance) C4'-P energy: -27.272
bonds (distance) P-C4' energy: -22.258
flat angles C4'-P-C4' energy: -32.640
flat angles P-C4'-P energy: -18.797
tors. eta vs tors. theta energy: -49.111
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: 8, replica: 2
=====================================
Write number: 68
Temperature: 1.250000
Total energy: -466.977012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.977012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.511098 (E_RNA)
where:
Base-Base interactions energy: -340.990
where: short stacking energy: -131.330
Base-Backbone interact. energy: -0.334
local terms energy: -126.187305
where:
bonds (distance) C4'-P energy: -21.897
bonds (distance) P-C4' energy: -28.509
flat angles C4'-P-C4' energy: -20.563
flat angles P-C4'-P energy: -15.911
tors. eta vs tors. theta energy: -39.307
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: 9, replica: 7
=====================================
Write number: 68
Temperature: 1.300000
Total energy: -436.034200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.034200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.948813 (E_RNA)
where:
Base-Base interactions energy: -308.042
where: short stacking energy: -109.752
Base-Backbone interact. energy: -1.081
local terms energy: -128.825794
where:
bonds (distance) C4'-P energy: -24.545
bonds (distance) P-C4' energy: -27.119
flat angles C4'-P-C4' energy: -26.377
flat angles P-C4'-P energy: -14.773
tors. eta vs tors. theta energy: -36.012
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: 10, replica: 4
=====================================
Write number: 68
Temperature: 1.350000
Total energy: -390.314989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.314989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.747914 (E_RNA)
where:
Base-Base interactions energy: -275.853
where: short stacking energy: -97.001
Base-Backbone interact. energy: 0.436
local terms energy: -118.331121
where:
bonds (distance) C4'-P energy: -14.554
bonds (distance) P-C4' energy: -29.914
flat angles C4'-P-C4' energy: -24.650
flat angles P-C4'-P energy: -18.596
tors. eta vs tors. theta energy: -30.616
Dist. restrs. and SS energy: 3.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 69
Temperature: 0.900000
Total energy: -555.689071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.689071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.815099 (E_RNA)
where:
Base-Base interactions energy: -388.558
where: short stacking energy: -150.364
Base-Backbone interact. energy: -0.166
local terms energy: -167.090838
where:
bonds (distance) C4'-P energy: -23.704
bonds (distance) P-C4' energy: -33.390
flat angles C4'-P-C4' energy: -36.321
flat angles P-C4'-P energy: -24.945
tors. eta vs tors. theta energy: -48.731
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 69
Temperature: 0.950000
Total energy: -557.716946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.716946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.832512 (E_RNA)
where:
Base-Base interactions energy: -393.961
where: short stacking energy: -160.194
Base-Backbone interact. energy: -0.001
local terms energy: -163.870517
where:
bonds (distance) C4'-P energy: -26.848
bonds (distance) P-C4' energy: -25.431
flat angles C4'-P-C4' energy: -36.606
flat angles P-C4'-P energy: -26.163
tors. eta vs tors. theta energy: -48.823
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 69
Temperature: 1.000000
Total energy: -541.326519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.326519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.520528 (E_RNA)
where:
Base-Base interactions energy: -380.853
where: short stacking energy: -151.147
Base-Backbone interact. energy: -0.001
local terms energy: -160.666619
where:
bonds (distance) C4'-P energy: -25.887
bonds (distance) P-C4' energy: -29.153
flat angles C4'-P-C4' energy: -32.764
flat angles P-C4'-P energy: -23.940
tors. eta vs tors. theta energy: -48.924
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 69
Temperature: 1.050000
Total energy: -527.216858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.216858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.931894 (E_RNA)
where:
Base-Base interactions energy: -367.337
where: short stacking energy: -144.163
Base-Backbone interact. energy: 0.783
local terms energy: -162.065042
where:
bonds (distance) C4'-P energy: -23.279
bonds (distance) P-C4' energy: -30.485
flat angles C4'-P-C4' energy: -34.550
flat angles P-C4'-P energy: -25.932
tors. eta vs tors. theta energy: -47.819
Dist. restrs. and SS energy: 0.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 69
Temperature: 1.100000
Total energy: -518.328562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.328562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.509914 (E_RNA)
where:
Base-Base interactions energy: -368.041
where: short stacking energy: -144.980
Base-Backbone interact. energy: -0.002
local terms energy: -150.466945
where:
bonds (distance) C4'-P energy: -23.700
bonds (distance) P-C4' energy: -29.013
flat angles C4'-P-C4' energy: -28.832
flat angles P-C4'-P energy: -21.919
tors. eta vs tors. theta energy: -47.003
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 69
Temperature: 1.150000
Total energy: -492.411499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.411499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.556313 (E_RNA)
where:
Base-Base interactions energy: -364.411
where: short stacking energy: -142.769
Base-Backbone interact. energy: -0.058
local terms energy: -128.087515
where:
bonds (distance) C4'-P energy: -23.303
bonds (distance) P-C4' energy: -22.499
flat angles C4'-P-C4' energy: -23.842
flat angles P-C4'-P energy: -16.523
tors. eta vs tors. theta energy: -41.920
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 69
Temperature: 1.200000
Total energy: -492.379187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.379187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.757094 (E_RNA)
where:
Base-Base interactions energy: -347.170
where: short stacking energy: -130.537
Base-Backbone interact. energy: -0.006
local terms energy: -145.581233
where:
bonds (distance) C4'-P energy: -23.867
bonds (distance) P-C4' energy: -30.475
flat angles C4'-P-C4' energy: -31.286
flat angles P-C4'-P energy: -13.591
tors. eta vs tors. theta energy: -46.362
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 69
Temperature: 1.250000
Total energy: -437.347729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.347729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.264947 (E_RNA)
where:
Base-Base interactions energy: -315.400
where: short stacking energy: -115.301
Base-Backbone interact. energy: -2.044
local terms energy: -122.820361
where:
bonds (distance) C4'-P energy: -18.312
bonds (distance) P-C4' energy: -22.345
flat angles C4'-P-C4' energy: -28.645
flat angles P-C4'-P energy: -14.022
tors. eta vs tors. theta energy: -39.497
Dist. restrs. and SS energy: 2.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 69
Temperature: 1.300000
Total energy: -461.437937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.437937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.443312 (E_RNA)
where:
Base-Base interactions energy: -339.211
where: short stacking energy: -134.893
Base-Backbone interact. energy: -0.102
local terms energy: -124.565204
where:
bonds (distance) C4'-P energy: -21.316
bonds (distance) P-C4' energy: -15.578
flat angles C4'-P-C4' energy: -29.441
flat angles P-C4'-P energy: -13.154
tors. eta vs tors. theta energy: -45.076
Dist. restrs. and SS energy: 1.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.435 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 69
Temperature: 1.350000
Total energy: -420.100254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.100254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.609864 (E_RNA)
where:
Base-Base interactions energy: -295.547
where: short stacking energy: -112.072
Base-Backbone interact. energy: -0.109
local terms energy: -126.954344
where:
bonds (distance) C4'-P energy: -26.197
bonds (distance) P-C4' energy: -23.990
flat angles C4'-P-C4' energy: -29.015
flat angles P-C4'-P energy: -17.823
tors. eta vs tors. theta energy: -29.929
Dist. restrs. and SS energy: 2.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 70
Temperature: 0.900000
Total energy: -555.969967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.969967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.453897 (E_RNA)
where:
Base-Base interactions energy: -396.234
where: short stacking energy: -154.134
Base-Backbone interact. energy: 0.169
local terms energy: -160.431410
where:
bonds (distance) C4'-P energy: -23.960
bonds (distance) P-C4' energy: -31.513
flat angles C4'-P-C4' energy: -30.675
flat angles P-C4'-P energy: -25.795
tors. eta vs tors. theta energy: -48.489
Dist. restrs. and SS energy: 0.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 70
Temperature: 0.950000
Total energy: -548.689289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.689289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.959931 (E_RNA)
where:
Base-Base interactions energy: -385.036
where: short stacking energy: -154.735
Base-Backbone interact. energy: -0.000
local terms energy: -163.923275
where:
bonds (distance) C4'-P energy: -25.892
bonds (distance) P-C4' energy: -29.405
flat angles C4'-P-C4' energy: -34.744
flat angles P-C4'-P energy: -24.378
tors. eta vs tors. theta energy: -49.505
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 70
Temperature: 1.000000
Total energy: -530.736930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.736930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.778333 (E_RNA)
where:
Base-Base interactions energy: -381.451
where: short stacking energy: -146.398
Base-Backbone interact. energy: -0.156
local terms energy: -149.171489
where:
bonds (distance) C4'-P energy: -18.340
bonds (distance) P-C4' energy: -31.548
flat angles C4'-P-C4' energy: -32.371
flat angles P-C4'-P energy: -18.118
tors. eta vs tors. theta energy: -48.793
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 70
Temperature: 1.050000
Total energy: -527.612502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.612502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.065099 (E_RNA)
where:
Base-Base interactions energy: -371.805
where: short stacking energy: -145.082
Base-Backbone interact. energy: -0.030
local terms energy: -156.695170
where:
bonds (distance) C4'-P energy: -22.380
bonds (distance) P-C4' energy: -28.667
flat angles C4'-P-C4' energy: -33.837
flat angles P-C4'-P energy: -26.053
tors. eta vs tors. theta energy: -45.758
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 70
Temperature: 1.100000
Total energy: -516.516533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.516533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.414150 (E_RNA)
where:
Base-Base interactions energy: -370.356
where: short stacking energy: -142.314
Base-Backbone interact. energy: -0.004
local terms energy: -147.053928
where:
bonds (distance) C4'-P energy: -19.900
bonds (distance) P-C4' energy: -23.838
flat angles C4'-P-C4' energy: -30.702
flat angles P-C4'-P energy: -23.331
tors. eta vs tors. theta energy: -49.283
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: 5
=====================================
Write number: 70
Temperature: 1.150000
Total energy: -510.922352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.922352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.311029 (E_RNA)
where:
Base-Base interactions energy: -360.728
where: short stacking energy: -141.743
Base-Backbone interact. energy: -0.013
local terms energy: -150.570509
where:
bonds (distance) C4'-P energy: -23.569
bonds (distance) P-C4' energy: -27.316
flat angles C4'-P-C4' energy: -31.160
flat angles P-C4'-P energy: -21.878
tors. eta vs tors. theta energy: -46.649
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 70
Temperature: 1.200000
Total energy: -487.460375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.460375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.966760 (E_RNA)
where:
Base-Base interactions energy: -341.608
where: short stacking energy: -132.716
Base-Backbone interact. energy: -0.265
local terms energy: -146.093986
where:
bonds (distance) C4'-P energy: -20.789
bonds (distance) P-C4' energy: -30.183
flat angles C4'-P-C4' energy: -33.801
flat angles P-C4'-P energy: -18.660
tors. eta vs tors. theta energy: -42.661
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: 8, replica: 7
=====================================
Write number: 70
Temperature: 1.250000
Total energy: -454.212522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.212522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.988411 (E_RNA)
where:
Base-Base interactions energy: -329.949
where: short stacking energy: -124.484
Base-Backbone interact. energy: 0.855
local terms energy: -125.894975
where:
bonds (distance) C4'-P energy: -28.924
bonds (distance) P-C4' energy: -21.949
flat angles C4'-P-C4' energy: -26.468
flat angles P-C4'-P energy: -15.435
tors. eta vs tors. theta energy: -33.119
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: 9, replica: 2
=====================================
Write number: 70
Temperature: 1.300000
Total energy: -480.002899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.002899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.454238 (E_RNA)
where:
Base-Base interactions energy: -341.776
where: short stacking energy: -129.377
Base-Backbone interact. energy: -0.262
local terms energy: -138.416085
where:
bonds (distance) C4'-P energy: -19.833
bonds (distance) P-C4' energy: -28.114
flat angles C4'-P-C4' energy: -27.917
flat angles P-C4'-P energy: -22.313
tors. eta vs tors. theta energy: -40.240
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 70
Temperature: 1.350000
Total energy: -405.875812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.875812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.650911 (E_RNA)
where:
Base-Base interactions energy: -299.309
where: short stacking energy: -107.648
Base-Backbone interact. energy: 2.100
local terms energy: -115.442161
where:
bonds (distance) C4'-P energy: -23.756
bonds (distance) P-C4' energy: -19.575
flat angles C4'-P-C4' energy: -26.257
flat angles P-C4'-P energy: -15.003
tors. eta vs tors. theta energy: -30.851
Dist. restrs. and SS energy: 6.775 (S_DIST_RNA)
chem. 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: -546.237843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.237843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.535513 (E_RNA)
where:
Base-Base interactions energy: -380.122
where: short stacking energy: -150.781
Base-Backbone interact. energy: 0.227
local terms energy: -166.641092
where:
bonds (distance) C4'-P energy: -26.120
bonds (distance) P-C4' energy: -30.370
flat angles C4'-P-C4' energy: -34.968
flat angles P-C4'-P energy: -28.098
tors. eta vs tors. theta energy: -47.085
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 71
Temperature: 0.950000
Total energy: -549.668908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.668908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.802933 (E_RNA)
where:
Base-Base interactions energy: -392.590
where: short stacking energy: -155.851
Base-Backbone interact. energy: -0.002
local terms energy: -157.210974
where:
bonds (distance) C4'-P energy: -27.956
bonds (distance) P-C4' energy: -22.601
flat angles C4'-P-C4' energy: -29.954
flat angles P-C4'-P energy: -24.412
tors. eta vs tors. theta energy: -52.288
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 71
Temperature: 1.000000
Total energy: -533.079313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.079313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.354953 (E_RNA)
where:
Base-Base interactions energy: -379.341
where: short stacking energy: -150.982
Base-Backbone interact. energy: 0.561
local terms energy: -154.574523
where:
bonds (distance) C4'-P energy: -25.195
bonds (distance) P-C4' energy: -24.105
flat angles C4'-P-C4' energy: -32.995
flat angles P-C4'-P energy: -23.089
tors. eta vs tors. theta energy: -49.191
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 71
Temperature: 1.050000
Total energy: -530.932152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.932152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.177239 (E_RNA)
where:
Base-Base interactions energy: -375.045
where: short stacking energy: -151.070
Base-Backbone interact. energy: -0.002
local terms energy: -157.130088
where:
bonds (distance) C4'-P energy: -25.428
bonds (distance) P-C4' energy: -26.865
flat angles C4'-P-C4' energy: -36.604
flat angles P-C4'-P energy: -19.378
tors. eta vs tors. theta energy: -48.856
Dist. restrs. and SS energy: 1.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 71
Temperature: 1.100000
Total energy: -527.221081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.221081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.766933 (E_RNA)
where:
Base-Base interactions energy: -369.965
where: short stacking energy: -142.400
Base-Backbone interact. energy: -0.045
local terms energy: -157.756478
where:
bonds (distance) C4'-P energy: -29.244
bonds (distance) P-C4' energy: -26.510
flat angles C4'-P-C4' energy: -27.546
flat angles P-C4'-P energy: -24.401
tors. eta vs tors. theta energy: -50.055
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: 6, replica: 5
=====================================
Write number: 71
Temperature: 1.150000
Total energy: -508.336158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.336158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.836078 (E_RNA)
where:
Base-Base interactions energy: -362.997
where: short stacking energy: -146.226
Base-Backbone interact. energy: -0.795
local terms energy: -145.043696
where:
bonds (distance) C4'-P energy: -18.733
bonds (distance) P-C4' energy: -27.129
flat angles C4'-P-C4' energy: -31.144
flat angles P-C4'-P energy: -21.708
tors. eta vs tors. theta energy: -46.331
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: 3
=====================================
Write number: 71
Temperature: 1.200000
Total energy: -500.230357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.230357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.568153 (E_RNA)
where:
Base-Base interactions energy: -360.084
where: short stacking energy: -141.005
Base-Backbone interact. energy: 0.673
local terms energy: -142.157131
where:
bonds (distance) C4'-P energy: -22.072
bonds (distance) P-C4' energy: -27.899
flat angles C4'-P-C4' energy: -23.860
flat angles P-C4'-P energy: -22.673
tors. eta vs tors. theta energy: -45.654
Dist. restrs. and SS energy: 1.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 71
Temperature: 1.250000
Total energy: -476.600191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.600191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.788505 (E_RNA)
where:
Base-Base interactions energy: -344.852
where: short stacking energy: -133.986
Base-Backbone interact. energy: -0.537
local terms energy: -131.399988
where:
bonds (distance) C4'-P energy: -28.556
bonds (distance) P-C4' energy: -21.419
flat angles C4'-P-C4' energy: -21.835
flat angles P-C4'-P energy: -15.696
tors. eta vs tors. theta energy: -43.894
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 71
Temperature: 1.300000
Total energy: -444.013773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.013773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.766750 (E_RNA)
where:
Base-Base interactions energy: -323.861
where: short stacking energy: -114.493
Base-Backbone interact. energy: 1.851
local terms energy: -122.757479
where:
bonds (distance) C4'-P energy: -22.285
bonds (distance) P-C4' energy: -17.787
flat angles C4'-P-C4' energy: -28.838
flat angles P-C4'-P energy: -20.140
tors. eta vs tors. theta energy: -33.707
Dist. restrs. and SS energy: 0.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 71
Temperature: 1.350000
Total energy: -421.334594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.334594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.793031 (E_RNA)
where:
Base-Base interactions energy: -308.854
where: short stacking energy: -112.365
Base-Backbone interact. energy: -0.538
local terms energy: -116.401578
where:
bonds (distance) C4'-P energy: -21.466
bonds (distance) P-C4' energy: -18.580
flat angles C4'-P-C4' energy: -27.980
flat angles P-C4'-P energy: -14.719
tors. eta vs tors. theta energy: -33.656
Dist. restrs. and SS energy: 4.458 (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: 6
=====================================
Write number: 72
Temperature: 0.900000
Total energy: -553.245254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.245254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.593015 (E_RNA)
where:
Base-Base interactions energy: -396.112
where: short stacking energy: -158.547
Base-Backbone interact. energy: -0.004
local terms energy: -158.476336
where:
bonds (distance) C4'-P energy: -25.586
bonds (distance) P-C4' energy: -28.419
flat angles C4'-P-C4' energy: -29.830
flat angles P-C4'-P energy: -23.732
tors. eta vs tors. theta energy: -50.909
Dist. restrs. and SS energy: 1.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 72
Temperature: 0.950000
Total energy: -554.830231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.830231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.079961 (E_RNA)
where:
Base-Base interactions energy: -391.668
where: short stacking energy: -157.482
Base-Backbone interact. energy: -0.001
local terms energy: -163.411450
where:
bonds (distance) C4'-P energy: -28.828
bonds (distance) P-C4' energy: -24.110
flat angles C4'-P-C4' energy: -34.078
flat angles P-C4'-P energy: -27.818
tors. eta vs tors. theta energy: -48.577
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 72
Temperature: 1.000000
Total energy: -538.246448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.246448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.313903 (E_RNA)
where:
Base-Base interactions energy: -378.271
where: short stacking energy: -155.161
Base-Backbone interact. energy: -0.005
local terms energy: -160.037607
where:
bonds (distance) C4'-P energy: -25.308
bonds (distance) P-C4' energy: -27.625
flat angles C4'-P-C4' energy: -32.215
flat angles P-C4'-P energy: -24.352
tors. eta vs tors. theta energy: -50.537
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 72
Temperature: 1.050000
Total energy: -526.407289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.407289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.535681 (E_RNA)
where:
Base-Base interactions energy: -384.377
where: short stacking energy: -150.998
Base-Backbone interact. energy: -0.294
local terms energy: -141.865336
where:
bonds (distance) C4'-P energy: -21.382
bonds (distance) P-C4' energy: -25.463
flat angles C4'-P-C4' energy: -31.800
flat angles P-C4'-P energy: -15.388
tors. eta vs tors. theta energy: -47.833
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 72
Temperature: 1.100000
Total energy: -520.470790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.470790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.829044 (E_RNA)
where:
Base-Base interactions energy: -379.106
where: short stacking energy: -149.645
Base-Backbone interact. energy: -0.002
local terms energy: -141.720675
where:
bonds (distance) C4'-P energy: -18.650
bonds (distance) P-C4' energy: -22.008
flat angles C4'-P-C4' energy: -31.370
flat angles P-C4'-P energy: -22.451
tors. eta vs tors. theta energy: -47.242
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 72
Temperature: 1.150000
Total energy: -518.768425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.768425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.225064 (E_RNA)
where:
Base-Base interactions energy: -375.747
where: short stacking energy: -145.402
Base-Backbone interact. energy: -0.026
local terms energy: -143.452242
where:
bonds (distance) C4'-P energy: -22.705
bonds (distance) P-C4' energy: -25.490
flat angles C4'-P-C4' energy: -26.911
flat angles P-C4'-P energy: -19.969
tors. eta vs tors. theta energy: -48.378
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 72
Temperature: 1.200000
Total energy: -499.893696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.893696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.127635 (E_RNA)
where:
Base-Base interactions energy: -353.399
where: short stacking energy: -130.890
Base-Backbone interact. energy: -0.567
local terms energy: -146.161170
where:
bonds (distance) C4'-P energy: -28.627
bonds (distance) P-C4' energy: -28.805
flat angles C4'-P-C4' energy: -22.660
flat angles P-C4'-P energy: -18.550
tors. eta vs tors. theta energy: -47.520
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 72
Temperature: 1.250000
Total energy: -490.641618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.641618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.291143 (E_RNA)
where:
Base-Base interactions energy: -347.734
where: short stacking energy: -130.388
Base-Backbone interact. energy: -0.024
local terms energy: -144.201961
where:
bonds (distance) C4'-P energy: -25.841
bonds (distance) P-C4' energy: -27.423
flat angles C4'-P-C4' energy: -27.171
flat angles P-C4'-P energy: -21.857
tors. eta vs tors. theta energy: -41.910
Dist. restrs. and SS energy: 0.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 72
Temperature: 1.300000
Total energy: -442.738424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.738424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.278443 (E_RNA)
where:
Base-Base interactions energy: -322.021
where: short stacking energy: -117.980
Base-Backbone interact. energy: 3.486
local terms energy: -124.743991
where:
bonds (distance) C4'-P energy: -20.877
bonds (distance) P-C4' energy: -22.341
flat angles C4'-P-C4' energy: -29.724
flat angles P-C4'-P energy: -18.307
tors. eta vs tors. theta energy: -33.495
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: 10, replica: 4
=====================================
Write number: 72
Temperature: 1.350000
Total energy: -391.201693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.201693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.539967 (E_RNA)
where:
Base-Base interactions energy: -273.015
where: short stacking energy: -112.919
Base-Backbone interact. energy: -0.121
local terms energy: -122.404245
where:
bonds (distance) C4'-P energy: -22.801
bonds (distance) P-C4' energy: -27.167
flat angles C4'-P-C4' energy: -22.369
flat angles P-C4'-P energy: -12.530
tors. eta vs tors. theta energy: -37.538
Dist. restrs. and SS energy: 4.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 73
Temperature: 0.900000
Total energy: -547.521237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.521237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.825328 (E_RNA)
where:
Base-Base interactions energy: -386.376
where: short stacking energy: -151.229
Base-Backbone interact. energy: -0.535
local terms energy: -160.913930
where:
bonds (distance) C4'-P energy: -26.177
bonds (distance) P-C4' energy: -30.473
flat angles C4'-P-C4' energy: -32.336
flat angles P-C4'-P energy: -23.945
tors. eta vs tors. theta energy: -47.984
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 73
Temperature: 0.950000
Total energy: -542.134051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.134051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.443117 (E_RNA)
where:
Base-Base interactions energy: -387.033
where: short stacking energy: -155.390
Base-Backbone interact. energy: -0.012
local terms energy: -157.230102
where:
bonds (distance) C4'-P energy: -25.959
bonds (distance) P-C4' energy: -30.995
flat angles C4'-P-C4' energy: -28.917
flat angles P-C4'-P energy: -23.681
tors. eta vs tors. theta energy: -47.678
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.832 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 73
Temperature: 1.000000
Total energy: -539.963946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.963946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.343149 (E_RNA)
where:
Base-Base interactions energy: -385.432
where: short stacking energy: -154.356
Base-Backbone interact. energy: -0.001
local terms energy: -154.910491
where:
bonds (distance) C4'-P energy: -23.048
bonds (distance) P-C4' energy: -31.565
flat angles C4'-P-C4' energy: -30.811
flat angles P-C4'-P energy: -22.326
tors. eta vs tors. theta energy: -47.161
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: 5
=====================================
Write number: 73
Temperature: 1.050000
Total energy: -533.953046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.953046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.503868 (E_RNA)
where:
Base-Base interactions energy: -369.232
where: short stacking energy: -147.848
Base-Backbone interact. energy: -0.004
local terms energy: -165.267880
where:
bonds (distance) C4'-P energy: -29.223
bonds (distance) P-C4' energy: -26.697
flat angles C4'-P-C4' energy: -34.228
flat angles P-C4'-P energy: -25.154
tors. eta vs tors. theta energy: -49.965
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: 10
=====================================
Write number: 73
Temperature: 1.100000
Total energy: -510.790272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.790272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.457580 (E_RNA)
where:
Base-Base interactions energy: -365.551
where: short stacking energy: -139.661
Base-Backbone interact. energy: -0.010
local terms energy: -145.896459
where:
bonds (distance) C4'-P energy: -22.711
bonds (distance) P-C4' energy: -31.694
flat angles C4'-P-C4' energy: -26.491
flat angles P-C4'-P energy: -20.236
tors. eta vs tors. theta energy: -44.764
Dist. restrs. and SS energy: 0.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 73
Temperature: 1.150000
Total energy: -511.316774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.316774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.938742 (E_RNA)
where:
Base-Base interactions energy: -362.195
where: short stacking energy: -139.823
Base-Backbone interact. energy: -0.208
local terms energy: -149.536074
where:
bonds (distance) C4'-P energy: -17.005
bonds (distance) P-C4' energy: -34.279
flat angles C4'-P-C4' energy: -31.399
flat angles P-C4'-P energy: -22.590
tors. eta vs tors. theta energy: -44.263
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: 2
=====================================
Write number: 73
Temperature: 1.200000
Total energy: -492.159671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.159671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.169057 (E_RNA)
where:
Base-Base interactions energy: -364.904
where: short stacking energy: -137.476
Base-Backbone interact. energy: -0.006
local terms energy: -130.814364
where:
bonds (distance) C4'-P energy: -21.207
bonds (distance) P-C4' energy: -24.425
flat angles C4'-P-C4' energy: -24.103
flat angles P-C4'-P energy: -14.282
tors. eta vs tors. theta energy: -46.798
Dist. restrs. and SS energy: 1.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.556 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 73
Temperature: 1.250000
Total energy: -484.229285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.229285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.878106 (E_RNA)
where:
Base-Base interactions energy: -346.008
where: short stacking energy: -137.351
Base-Backbone interact. energy: -0.064
local terms energy: -139.964647
where:
bonds (distance) C4'-P energy: -20.347
bonds (distance) P-C4' energy: -27.117
flat angles C4'-P-C4' energy: -26.712
flat angles P-C4'-P energy: -24.091
tors. eta vs tors. theta energy: -41.697
Dist. restrs. and SS energy: 1.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 73
Temperature: 1.300000
Total energy: -439.910975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.910975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.577809 (E_RNA)
where:
Base-Base interactions energy: -328.451
where: short stacking energy: -121.131
Base-Backbone interact. energy: 0.419
local terms energy: -112.545607
where:
bonds (distance) C4'-P energy: -24.125
bonds (distance) P-C4' energy: -21.445
flat angles C4'-P-C4' energy: -25.413
flat angles P-C4'-P energy: -11.516
tors. eta vs tors. theta energy: -30.047
Dist. restrs. and SS energy: 0.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 73
Temperature: 1.350000
Total energy: -418.027217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.027217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.954422 (E_RNA)
where:
Base-Base interactions energy: -294.930
where: short stacking energy: -110.639
Base-Backbone interact. energy: -0.008
local terms energy: -128.015512
where:
bonds (distance) C4'-P energy: -21.138
bonds (distance) P-C4' energy: -21.944
flat angles C4'-P-C4' energy: -27.391
flat angles P-C4'-P energy: -19.832
tors. eta vs tors. theta energy: -37.711
Dist. restrs. and SS energy: 4.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 74
Temperature: 0.900000
Total energy: -556.458392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.458392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.813269 (E_RNA)
where:
Base-Base interactions energy: -387.554
where: short stacking energy: -161.279
Base-Backbone interact. energy: -0.100
local terms energy: -169.158802
where:
bonds (distance) C4'-P energy: -25.039
bonds (distance) P-C4' energy: -33.553
flat angles C4'-P-C4' energy: -33.850
flat angles P-C4'-P energy: -27.044
tors. eta vs tors. theta energy: -49.673
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: 2, replica: 6
=====================================
Write number: 74
Temperature: 0.950000
Total energy: -543.834073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.834073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.297605 (E_RNA)
where:
Base-Base interactions energy: -391.325
where: short stacking energy: -155.730
Base-Backbone interact. energy: -0.042
local terms energy: -152.930587
where:
bonds (distance) C4'-P energy: -22.110
bonds (distance) P-C4' energy: -24.859
flat angles C4'-P-C4' energy: -29.869
flat angles P-C4'-P energy: -26.351
tors. eta vs tors. theta energy: -49.741
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 74
Temperature: 1.000000
Total energy: -535.464050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.464050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.625848 (E_RNA)
where:
Base-Base interactions energy: -380.415
where: short stacking energy: -153.104
Base-Backbone interact. energy: -0.004
local terms energy: -155.207301
where:
bonds (distance) C4'-P energy: -22.964
bonds (distance) P-C4' energy: -31.015
flat angles C4'-P-C4' energy: -26.738
flat angles P-C4'-P energy: -23.022
tors. eta vs tors. theta energy: -51.468
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 74
Temperature: 1.050000
Total energy: -525.532012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.532012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.197072 (E_RNA)
where:
Base-Base interactions energy: -369.203
where: short stacking energy: -133.851
Base-Backbone interact. energy: -0.078
local terms energy: -156.916276
where:
bonds (distance) C4'-P energy: -25.365
bonds (distance) P-C4' energy: -26.826
flat angles C4'-P-C4' energy: -30.004
flat angles P-C4'-P energy: -24.830
tors. eta vs tors. theta energy: -49.891
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: 5, replica: 9
=====================================
Write number: 74
Temperature: 1.100000
Total energy: -503.466763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.466763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.662513 (E_RNA)
where:
Base-Base interactions energy: -370.535
where: short stacking energy: -142.395
Base-Backbone interact. energy: -0.002
local terms energy: -133.125799
where:
bonds (distance) C4'-P energy: -19.285
bonds (distance) P-C4' energy: -24.225
flat angles C4'-P-C4' energy: -23.668
flat angles P-C4'-P energy: -18.135
tors. eta vs tors. theta energy: -47.812
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 74
Temperature: 1.150000
Total energy: -505.749680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.749680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.026960 (E_RNA)
where:
Base-Base interactions energy: -353.153
where: short stacking energy: -136.896
Base-Backbone interact. energy: -0.279
local terms energy: -152.594829
where:
bonds (distance) C4'-P energy: -26.463
bonds (distance) P-C4' energy: -30.411
flat angles C4'-P-C4' energy: -25.879
flat angles P-C4'-P energy: -22.962
tors. eta vs tors. theta energy: -46.880
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 74
Temperature: 1.200000
Total energy: -497.841498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.841498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.223568 (E_RNA)
where:
Base-Base interactions energy: -362.049
where: short stacking energy: -139.107
Base-Backbone interact. energy: 1.480
local terms energy: -137.654944
where:
bonds (distance) C4'-P energy: -18.580
bonds (distance) P-C4' energy: -29.057
flat angles C4'-P-C4' energy: -27.565
flat angles P-C4'-P energy: -16.027
tors. eta vs tors. theta energy: -46.426
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 74
Temperature: 1.250000
Total energy: -493.645025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.645025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.356885 (E_RNA)
where:
Base-Base interactions energy: -360.375
where: short stacking energy: -144.180
Base-Backbone interact. energy: -0.003
local terms energy: -138.051185
where:
bonds (distance) C4'-P energy: -27.220
bonds (distance) P-C4' energy: -14.407
flat angles C4'-P-C4' energy: -26.476
flat angles P-C4'-P energy: -23.276
tors. eta vs tors. theta energy: -46.672
Dist. restrs. and SS energy: 1.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.073 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 74
Temperature: 1.300000
Total energy: -424.997663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.997663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.783662 (E_RNA)
where:
Base-Base interactions energy: -309.241
where: short stacking energy: -115.303
Base-Backbone interact. energy: 1.372
local terms energy: -117.914772
where:
bonds (distance) C4'-P energy: -24.177
bonds (distance) P-C4' energy: -14.442
flat angles C4'-P-C4' energy: -26.166
flat angles P-C4'-P energy: -19.738
tors. eta vs tors. theta energy: -33.391
Dist. restrs. and SS energy: 0.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 74
Temperature: 1.350000
Total energy: -421.961979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.961979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.616368 (E_RNA)
where:
Base-Base interactions energy: -315.186
where: short stacking energy: -124.571
Base-Backbone interact. energy: -0.005
local terms energy: -109.513587
where:
bonds (distance) C4'-P energy: -7.707
bonds (distance) P-C4' energy: -23.628
flat angles C4'-P-C4' energy: -23.982
flat angles P-C4'-P energy: -14.631
tors. eta vs tors. theta energy: -39.567
Dist. restrs. and SS energy: 2.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 75
Temperature: 0.900000
Total energy: -556.082792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.082792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.849721 (E_RNA)
where:
Base-Base interactions energy: -391.450
where: short stacking energy: -156.881
Base-Backbone interact. energy: -0.029
local terms energy: -165.551955
where:
bonds (distance) C4'-P energy: -25.577
bonds (distance) P-C4' energy: -31.772
flat angles C4'-P-C4' energy: -31.606
flat angles P-C4'-P energy: -26.385
tors. eta vs tors. theta energy: -50.213
Dist. restrs. and SS energy: 0.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 75
Temperature: 0.950000
Total energy: -539.080853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.080853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.627734 (E_RNA)
where:
Base-Base interactions energy: -383.055
where: short stacking energy: -154.065
Base-Backbone interact. energy: -0.001
local terms energy: -156.572315
where:
bonds (distance) C4'-P energy: -31.351
bonds (distance) P-C4' energy: -26.146
flat angles C4'-P-C4' energy: -31.297
flat angles P-C4'-P energy: -19.508
tors. eta vs tors. theta energy: -48.270
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: 3, replica: 8
=====================================
Write number: 75
Temperature: 1.000000
Total energy: -531.342607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.342607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.792743 (E_RNA)
where:
Base-Base interactions energy: -372.409
where: short stacking energy: -143.061
Base-Backbone interact. energy: -0.007
local terms energy: -159.376754
where:
bonds (distance) C4'-P energy: -31.683
bonds (distance) P-C4' energy: -27.649
flat angles C4'-P-C4' energy: -32.767
flat angles P-C4'-P energy: -19.589
tors. eta vs tors. theta energy: -47.689
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 75
Temperature: 1.050000
Total energy: -530.954840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.954840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.528496 (E_RNA)
where:
Base-Base interactions energy: -372.653
where: short stacking energy: -153.930
Base-Backbone interact. energy: -0.169
local terms energy: -158.706575
where:
bonds (distance) C4'-P energy: -23.231
bonds (distance) P-C4' energy: -23.491
flat angles C4'-P-C4' energy: -34.440
flat angles P-C4'-P energy: -28.705
tors. eta vs tors. theta energy: -48.839
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: 5, replica: 9
=====================================
Write number: 75
Temperature: 1.100000
Total energy: -507.291137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.291137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.588404 (E_RNA)
where:
Base-Base interactions energy: -365.441
where: short stacking energy: -140.512
Base-Backbone interact. energy: -0.074
local terms energy: -142.072715
where:
bonds (distance) C4'-P energy: -24.409
bonds (distance) P-C4' energy: -26.595
flat angles C4'-P-C4' energy: -26.381
flat angles P-C4'-P energy: -18.666
tors. eta vs tors. theta energy: -46.021
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 75
Temperature: 1.150000
Total energy: -499.183300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.183300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.525219 (E_RNA)
where:
Base-Base interactions energy: -360.081
where: short stacking energy: -141.491
Base-Backbone interact. energy: 0.221
local terms energy: -140.146642
where:
bonds (distance) C4'-P energy: -24.323
bonds (distance) P-C4' energy: -18.988
flat angles C4'-P-C4' energy: -32.567
flat angles P-C4'-P energy: -20.222
tors. eta vs tors. theta energy: -44.046
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 75
Temperature: 1.200000
Total energy: -500.320589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.320589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.805878 (E_RNA)
where:
Base-Base interactions energy: -360.340
where: short stacking energy: -140.545
Base-Backbone interact. energy: -0.050
local terms energy: -140.926350
where:
bonds (distance) C4'-P energy: -23.473
bonds (distance) P-C4' energy: -29.759
flat angles C4'-P-C4' energy: -26.626
flat angles P-C4'-P energy: -16.147
tors. eta vs tors. theta energy: -44.922
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 75
Temperature: 1.250000
Total energy: -493.234692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.234692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.458261 (E_RNA)
where:
Base-Base interactions energy: -362.182
where: short stacking energy: -135.804
Base-Backbone interact. energy: -0.067
local terms energy: -132.025381
where:
bonds (distance) C4'-P energy: -24.543
bonds (distance) P-C4' energy: -17.083
flat angles C4'-P-C4' energy: -28.605
flat angles P-C4'-P energy: -18.466
tors. eta vs tors. theta energy: -43.329
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 75
Temperature: 1.300000
Total energy: -420.423987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.423987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.670234 (E_RNA)
where:
Base-Base interactions energy: -305.272
where: short stacking energy: -110.824
Base-Backbone interact. energy: -1.015
local terms energy: -117.383835
where:
bonds (distance) C4'-P energy: -16.378
bonds (distance) P-C4' energy: -22.208
flat angles C4'-P-C4' energy: -27.788
flat angles P-C4'-P energy: -20.535
tors. eta vs tors. theta energy: -30.474
Dist. restrs. and SS energy: 3.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 75
Temperature: 1.350000
Total energy: -401.071579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.071579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.037043 (E_RNA)
where:
Base-Base interactions energy: -290.323
where: short stacking energy: -109.421
Base-Backbone interact. energy: -0.100
local terms energy: -112.613636
where:
bonds (distance) C4'-P energy: -19.189
bonds (distance) P-C4' energy: -19.078
flat angles C4'-P-C4' energy: -27.487
flat angles P-C4'-P energy: -15.349
tors. eta vs tors. theta energy: -31.510
Dist. restrs. and SS energy: 1.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 76
Temperature: 0.900000
Total energy: -553.850183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.850183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.025874 (E_RNA)
where:
Base-Base interactions energy: -390.190
where: short stacking energy: -158.989
Base-Backbone interact. energy: -0.116
local terms energy: -163.719892
where:
bonds (distance) C4'-P energy: -29.627
bonds (distance) P-C4' energy: -29.592
flat angles C4'-P-C4' energy: -30.132
flat angles P-C4'-P energy: -22.848
tors. eta vs tors. theta energy: -51.522
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 76
Temperature: 0.950000
Total energy: -547.052998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.052998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.402654 (E_RNA)
where:
Base-Base interactions energy: -394.188
where: short stacking energy: -152.877
Base-Backbone interact. energy: -0.005
local terms energy: -153.383528
where:
bonds (distance) C4'-P energy: -24.588
bonds (distance) P-C4' energy: -28.983
flat angles C4'-P-C4' energy: -34.197
flat angles P-C4'-P energy: -18.128
tors. eta vs tors. theta energy: -47.488
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 76
Temperature: 1.000000
Total energy: -538.532280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.532280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.949206 (E_RNA)
where:
Base-Base interactions energy: -380.069
where: short stacking energy: -149.878
Base-Backbone interact. energy: -0.017
local terms energy: -158.862622
where:
bonds (distance) C4'-P energy: -29.789
bonds (distance) P-C4' energy: -24.783
flat angles C4'-P-C4' energy: -32.702
flat angles P-C4'-P energy: -22.075
tors. eta vs tors. theta energy: -49.513
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 76
Temperature: 1.050000
Total energy: -533.408751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.408751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.034761 (E_RNA)
where:
Base-Base interactions energy: -375.390
where: short stacking energy: -149.917
Base-Backbone interact. energy: -0.067
local terms energy: -158.577355
where:
bonds (distance) C4'-P energy: -27.716
bonds (distance) P-C4' energy: -29.140
flat angles C4'-P-C4' energy: -32.264
flat angles P-C4'-P energy: -19.142
tors. eta vs tors. theta energy: -50.317
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: 9
=====================================
Write number: 76
Temperature: 1.100000
Total energy: -514.598237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.598237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.795122 (E_RNA)
where:
Base-Base interactions energy: -364.252
where: short stacking energy: -139.358
Base-Backbone interact. energy: -0.118
local terms energy: -150.424850
where:
bonds (distance) C4'-P energy: -21.301
bonds (distance) P-C4' energy: -27.612
flat angles C4'-P-C4' energy: -30.267
flat angles P-C4'-P energy: -25.303
tors. eta vs tors. theta energy: -45.942
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 76
Temperature: 1.150000
Total energy: -504.302483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.302483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.500248 (E_RNA)
where:
Base-Base interactions energy: -371.818
where: short stacking energy: -145.087
Base-Backbone interact. energy: -0.207
local terms energy: -133.032873
where:
bonds (distance) C4'-P energy: -13.826
bonds (distance) P-C4' energy: -26.422
flat angles C4'-P-C4' energy: -29.678
flat angles P-C4'-P energy: -18.462
tors. eta vs tors. theta energy: -44.644
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 76
Temperature: 1.200000
Total energy: -487.832191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.832191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.220444 (E_RNA)
where:
Base-Base interactions energy: -358.083
where: short stacking energy: -134.027
Base-Backbone interact. energy: -0.050
local terms energy: -130.485939
where:
bonds (distance) C4'-P energy: -16.618
bonds (distance) P-C4' energy: -15.983
flat angles C4'-P-C4' energy: -27.803
flat angles P-C4'-P energy: -25.428
tors. eta vs tors. theta energy: -44.654
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 76
Temperature: 1.250000
Total energy: -475.021568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.021568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.450948 (E_RNA)
where:
Base-Base interactions energy: -341.733
where: short stacking energy: -130.504
Base-Backbone interact. energy: 1.554
local terms energy: -135.271526
where:
bonds (distance) C4'-P energy: -18.724
bonds (distance) P-C4' energy: -27.450
flat angles C4'-P-C4' energy: -29.470
flat angles P-C4'-P energy: -13.662
tors. eta vs tors. theta energy: -45.965
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 76
Temperature: 1.300000
Total energy: -439.237011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.237011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.310283 (E_RNA)
where:
Base-Base interactions energy: -312.916
where: short stacking energy: -114.781
Base-Backbone interact. energy: 0.247
local terms energy: -127.640737
where:
bonds (distance) C4'-P energy: -21.377
bonds (distance) P-C4' energy: -23.876
flat angles C4'-P-C4' energy: -29.424
flat angles P-C4'-P energy: -18.963
tors. eta vs tors. theta energy: -34.001
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: 10, replica: 4
=====================================
Write number: 76
Temperature: 1.350000
Total energy: -410.813016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.813016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.158831 (E_RNA)
where:
Base-Base interactions energy: -290.322
where: short stacking energy: -105.449
Base-Backbone interact. energy: -0.740
local terms energy: -127.578834
where:
bonds (distance) C4'-P energy: -29.189
bonds (distance) P-C4' energy: -24.456
flat angles C4'-P-C4' energy: -23.180
flat angles P-C4'-P energy: -15.348
tors. eta vs tors. theta energy: -35.405
Dist. restrs. and SS energy: 4.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.482 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 77
Temperature: 0.900000
Total energy: -546.334314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.334314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.913836 (E_RNA)
where:
Base-Base interactions energy: -389.863
where: short stacking energy: -147.771
Base-Backbone interact. energy: -0.001
local terms energy: -158.443199
where:
bonds (distance) C4'-P energy: -26.517
bonds (distance) P-C4' energy: -28.289
flat angles C4'-P-C4' energy: -32.944
flat angles P-C4'-P energy: -21.307
tors. eta vs tors. theta energy: -49.386
Dist. restrs. and SS energy: 1.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 77
Temperature: 0.950000
Total energy: -536.309094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.309094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.542631 (E_RNA)
where:
Base-Base interactions energy: -373.749
where: short stacking energy: -144.769
Base-Backbone interact. energy: 0.582
local terms energy: -163.376240
where:
bonds (distance) C4'-P energy: -26.924
bonds (distance) P-C4' energy: -33.799
flat angles C4'-P-C4' energy: -33.133
flat angles P-C4'-P energy: -23.810
tors. eta vs tors. theta energy: -45.710
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 77
Temperature: 1.000000
Total energy: -530.968608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.968608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.358321 (E_RNA)
where:
Base-Base interactions energy: -382.567
where: short stacking energy: -151.715
Base-Backbone interact. energy: -0.216
local terms energy: -148.575515
where:
bonds (distance) C4'-P energy: -28.325
bonds (distance) P-C4' energy: -22.771
flat angles C4'-P-C4' energy: -29.949
flat angles P-C4'-P energy: -20.169
tors. eta vs tors. theta energy: -47.361
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 77
Temperature: 1.050000
Total energy: -538.989083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.989083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.078031 (E_RNA)
where:
Base-Base interactions energy: -381.110
where: short stacking energy: -149.930
Base-Backbone interact. energy: -0.292
local terms energy: -157.675764
where:
bonds (distance) C4'-P energy: -27.237
bonds (distance) P-C4' energy: -24.801
flat angles C4'-P-C4' energy: -31.592
flat angles P-C4'-P energy: -26.138
tors. eta vs tors. theta energy: -47.907
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 77
Temperature: 1.100000
Total energy: -513.829815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.829815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.211369 (E_RNA)
where:
Base-Base interactions energy: -370.713
where: short stacking energy: -140.001
Base-Backbone interact. energy: -0.138
local terms energy: -143.517312
where:
bonds (distance) C4'-P energy: -21.376
bonds (distance) P-C4' energy: -24.104
flat angles C4'-P-C4' energy: -29.933
flat angles P-C4'-P energy: -19.509
tors. eta vs tors. theta energy: -48.595
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 77
Temperature: 1.150000
Total energy: -489.402332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.402332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.848082 (E_RNA)
where:
Base-Base interactions energy: -350.146
where: short stacking energy: -134.953
Base-Backbone interact. energy: -0.003
local terms energy: -139.699425
where:
bonds (distance) C4'-P energy: -22.061
bonds (distance) P-C4' energy: -30.211
flat angles C4'-P-C4' energy: -27.547
flat angles P-C4'-P energy: -16.318
tors. eta vs tors. theta energy: -43.563
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: 2
=====================================
Write number: 77
Temperature: 1.200000
Total energy: -499.170051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.170051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.939139 (E_RNA)
where:
Base-Base interactions energy: -354.049
where: short stacking energy: -139.755
Base-Backbone interact. energy: -0.221
local terms energy: -145.668980
where:
bonds (distance) C4'-P energy: -25.124
bonds (distance) P-C4' energy: -25.457
flat angles C4'-P-C4' energy: -29.452
flat angles P-C4'-P energy: -17.172
tors. eta vs tors. theta energy: -48.464
Dist. restrs. and SS energy: 0.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 77
Temperature: 1.250000
Total energy: -490.858624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.858624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.769887 (E_RNA)
where:
Base-Base interactions energy: -357.268
where: short stacking energy: -139.010
Base-Backbone interact. energy: -0.069
local terms energy: -134.433000
where:
bonds (distance) C4'-P energy: -18.399
bonds (distance) P-C4' energy: -22.361
flat angles C4'-P-C4' energy: -26.034
flat angles P-C4'-P energy: -20.247
tors. eta vs tors. theta energy: -47.392
Dist. restrs. and SS energy: 0.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 77
Temperature: 1.300000
Total energy: -412.497148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.497148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.674612 (E_RNA)
where:
Base-Base interactions energy: -298.619
where: short stacking energy: -100.675
Base-Backbone interact. energy: -0.429
local terms energy: -114.626661
where:
bonds (distance) C4'-P energy: -23.236
bonds (distance) P-C4' energy: -18.542
flat angles C4'-P-C4' energy: -21.852
flat angles P-C4'-P energy: -22.912
tors. eta vs tors. theta energy: -28.084
Dist. restrs. and SS energy: 1.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 77
Temperature: 1.350000
Total energy: -386.145880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.145880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.549610 (E_RNA)
where:
Base-Base interactions energy: -290.917
where: short stacking energy: -101.273
Base-Backbone interact. energy: -0.329
local terms energy: -99.543007
where:
bonds (distance) C4'-P energy: -19.707
bonds (distance) P-C4' energy: -18.732
flat angles C4'-P-C4' energy: -17.235
flat angles P-C4'-P energy: -11.483
tors. eta vs tors. theta energy: -32.385
Dist. restrs. and SS energy: 3.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.239 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 78
Temperature: 0.900000
Total energy: -552.963518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.963518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.363784 (E_RNA)
where:
Base-Base interactions energy: -391.105
where: short stacking energy: -151.540
Base-Backbone interact. energy: -0.123
local terms energy: -162.293395
where:
bonds (distance) C4'-P energy: -25.276
bonds (distance) P-C4' energy: -28.701
flat angles C4'-P-C4' energy: -31.545
flat angles P-C4'-P energy: -26.063
tors. eta vs tors. theta energy: -50.708
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 78
Temperature: 0.950000
Total energy: -545.574162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.574162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.262688 (E_RNA)
where:
Base-Base interactions energy: -390.479
where: short stacking energy: -152.334
Base-Backbone interact. energy: -0.001
local terms energy: -155.782888
where:
bonds (distance) C4'-P energy: -26.850
bonds (distance) P-C4' energy: -30.573
flat angles C4'-P-C4' energy: -29.525
flat angles P-C4'-P energy: -21.194
tors. eta vs tors. theta energy: -47.640
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: 3, replica: 1
=====================================
Write number: 78
Temperature: 1.000000
Total energy: -527.750753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.750753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.106529 (E_RNA)
where:
Base-Base interactions energy: -372.337
where: short stacking energy: -148.155
Base-Backbone interact. energy: -0.032
local terms energy: -157.284769
where:
bonds (distance) C4'-P energy: -30.805
bonds (distance) P-C4' energy: -30.605
flat angles C4'-P-C4' energy: -28.399
flat angles P-C4'-P energy: -24.785
tors. eta vs tors. theta energy: -42.691
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.548 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 78
Temperature: 1.050000
Total energy: -522.291461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.291461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.587665 (E_RNA)
where:
Base-Base interactions energy: -367.351
where: short stacking energy: -143.229
Base-Backbone interact. energy: -0.001
local terms energy: -155.235729
where:
bonds (distance) C4'-P energy: -26.604
bonds (distance) P-C4' energy: -33.035
flat angles C4'-P-C4' energy: -30.192
flat angles P-C4'-P energy: -17.560
tors. eta vs tors. theta energy: -47.843
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 78
Temperature: 1.100000
Total energy: -504.775854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.775854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.865288 (E_RNA)
where:
Base-Base interactions energy: -365.643
where: short stacking energy: -140.759
Base-Backbone interact. energy: -0.539
local terms energy: -141.128780
where:
bonds (distance) C4'-P energy: -23.274
bonds (distance) P-C4' energy: -28.343
flat angles C4'-P-C4' energy: -25.491
flat angles P-C4'-P energy: -21.506
tors. eta vs tors. theta energy: -42.515
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.445 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 78
Temperature: 1.150000
Total energy: -497.769973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.769973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.592846 (E_RNA)
where:
Base-Base interactions energy: -352.225
where: short stacking energy: -136.962
Base-Backbone interact. energy: -0.166
local terms energy: -146.202596
where:
bonds (distance) C4'-P energy: -27.745
bonds (distance) P-C4' energy: -27.927
flat angles C4'-P-C4' energy: -22.783
flat angles P-C4'-P energy: -20.749
tors. eta vs tors. theta energy: -46.998
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: 10
=====================================
Write number: 78
Temperature: 1.200000
Total energy: -508.911614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.911614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.445355 (E_RNA)
where:
Base-Base interactions energy: -356.126
where: short stacking energy: -142.076
Base-Backbone interact. energy: -0.212
local terms energy: -153.107415
where:
bonds (distance) C4'-P energy: -25.564
bonds (distance) P-C4' energy: -30.939
flat angles C4'-P-C4' energy: -28.400
flat angles P-C4'-P energy: -24.103
tors. eta vs tors. theta energy: -44.101
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: 8, replica: 2
=====================================
Write number: 78
Temperature: 1.250000
Total energy: -489.496258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.496258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.029290 (E_RNA)
where:
Base-Base interactions energy: -349.793
where: short stacking energy: -129.897
Base-Backbone interact. energy: -0.060
local terms energy: -140.427740
where:
bonds (distance) C4'-P energy: -24.152
bonds (distance) P-C4' energy: -25.187
flat angles C4'-P-C4' energy: -26.743
flat angles P-C4'-P energy: -22.436
tors. eta vs tors. theta energy: -41.910
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 78
Temperature: 1.300000
Total energy: -433.674471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.674471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.182690 (E_RNA)
where:
Base-Base interactions energy: -322.126
where: short stacking energy: -110.353
Base-Backbone interact. energy: 3.782
local terms energy: -116.839152
where:
bonds (distance) C4'-P energy: -16.849
bonds (distance) P-C4' energy: -24.982
flat angles C4'-P-C4' energy: -22.695
flat angles P-C4'-P energy: -19.934
tors. eta vs tors. theta energy: -32.379
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: 10, replica: 4
=====================================
Write number: 78
Temperature: 1.350000
Total energy: -444.655721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.655721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.462904 (E_RNA)
where:
Base-Base interactions energy: -314.260
where: short stacking energy: -126.991
Base-Backbone interact. energy: -0.184
local terms energy: -137.497930
where:
bonds (distance) C4'-P energy: -25.592
bonds (distance) P-C4' energy: -26.023
flat angles C4'-P-C4' energy: -31.513
flat angles P-C4'-P energy: -18.705
tors. eta vs tors. theta energy: -35.666
Dist. restrs. and SS energy: 3.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.478 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 79
Temperature: 0.900000
Total energy: -551.946555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.946555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.147223 (E_RNA)
where:
Base-Base interactions energy: -387.275
where: short stacking energy: -151.731
Base-Backbone interact. energy: -0.044
local terms energy: -164.828699
where:
bonds (distance) C4'-P energy: -31.455
bonds (distance) P-C4' energy: -29.939
flat angles C4'-P-C4' energy: -33.387
flat angles P-C4'-P energy: -22.335
tors. eta vs tors. theta energy: -47.712
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 79
Temperature: 0.950000
Total energy: -537.207370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.207370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.626328 (E_RNA)
where:
Base-Base interactions energy: -381.053
where: short stacking energy: -154.094
Base-Backbone interact. energy: -0.001
local terms energy: -156.980395
where:
bonds (distance) C4'-P energy: -21.220
bonds (distance) P-C4' energy: -27.714
flat angles C4'-P-C4' energy: -33.210
flat angles P-C4'-P energy: -26.169
tors. eta vs tors. theta energy: -48.668
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 79
Temperature: 1.000000
Total energy: -532.120489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.120489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.495002 (E_RNA)
where:
Base-Base interactions energy: -378.123
where: short stacking energy: -148.781
Base-Backbone interact. energy: -0.001
local terms energy: -154.371229
where:
bonds (distance) C4'-P energy: -28.339
bonds (distance) P-C4' energy: -24.125
flat angles C4'-P-C4' energy: -31.046
flat angles P-C4'-P energy: -22.621
tors. eta vs tors. theta energy: -48.240
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 79
Temperature: 1.050000
Total energy: -529.473374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.473374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.054970 (E_RNA)
where:
Base-Base interactions energy: -380.540
where: short stacking energy: -147.003
Base-Backbone interact. energy: -0.007
local terms energy: -150.473753
where:
bonds (distance) C4'-P energy: -21.676
bonds (distance) P-C4' energy: -23.955
flat angles C4'-P-C4' energy: -33.752
flat angles P-C4'-P energy: -23.009
tors. eta vs tors. theta energy: -48.081
Dist. restrs. and SS energy: 0.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 79
Temperature: 1.100000
Total energy: -519.498119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.498119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.803430 (E_RNA)
where:
Base-Base interactions energy: -365.561
where: short stacking energy: -140.972
Base-Backbone interact. energy: -0.006
local terms energy: -154.236115
where:
bonds (distance) C4'-P energy: -30.523
bonds (distance) P-C4' energy: -27.278
flat angles C4'-P-C4' energy: -30.284
flat angles P-C4'-P energy: -21.508
tors. eta vs tors. theta energy: -44.644
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: 9
=====================================
Write number: 79
Temperature: 1.150000
Total energy: -510.499730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.499730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.668221 (E_RNA)
where:
Base-Base interactions energy: -368.745
where: short stacking energy: -146.744
Base-Backbone interact. energy: -0.009
local terms energy: -141.913582
where:
bonds (distance) C4'-P energy: -20.676
bonds (distance) P-C4' energy: -22.996
flat angles C4'-P-C4' energy: -29.978
flat angles P-C4'-P energy: -20.496
tors. eta vs tors. theta energy: -47.768
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 79
Temperature: 1.200000
Total energy: -498.659282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.659282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.730494 (E_RNA)
where:
Base-Base interactions energy: -360.089
where: short stacking energy: -147.595
Base-Backbone interact. energy: -0.097
local terms energy: -138.544823
where:
bonds (distance) C4'-P energy: -19.474
bonds (distance) P-C4' energy: -22.525
flat angles C4'-P-C4' energy: -26.126
flat angles P-C4'-P energy: -25.046
tors. eta vs tors. theta energy: -45.374
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 79
Temperature: 1.250000
Total energy: -486.790885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.790885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.763756 (E_RNA)
where:
Base-Base interactions energy: -342.248
where: short stacking energy: -135.757
Base-Backbone interact. energy: -0.084
local terms energy: -147.907838
where:
bonds (distance) C4'-P energy: -24.036
bonds (distance) P-C4' energy: -32.653
flat angles C4'-P-C4' energy: -27.462
flat angles P-C4'-P energy: -18.786
tors. eta vs tors. theta energy: -44.971
Dist. restrs. and SS energy: 0.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.476 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 79
Temperature: 1.300000
Total energy: -444.690147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.690147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.894410 (E_RNA)
where:
Base-Base interactions energy: -325.208
where: short stacking energy: -119.577
Base-Backbone interact. energy: 0.321
local terms energy: -121.007194
where:
bonds (distance) C4'-P energy: -22.588
bonds (distance) P-C4' energy: -24.267
flat angles C4'-P-C4' energy: -23.821
flat angles P-C4'-P energy: -16.335
tors. eta vs tors. theta energy: -33.996
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: 10, replica: 4
=====================================
Write number: 79
Temperature: 1.350000
Total energy: -406.692722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.692722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.712426 (E_RNA)
where:
Base-Base interactions energy: -306.409
where: short stacking energy: -112.919
Base-Backbone interact. energy: -0.138
local terms energy: -105.165360
where:
bonds (distance) C4'-P energy: -15.656
bonds (distance) P-C4' energy: -23.254
flat angles C4'-P-C4' energy: -27.951
flat angles P-C4'-P energy: -5.997
tors. eta vs tors. theta energy: -32.308
Dist. restrs. and SS energy: 5.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 80
Temperature: 0.900000
Total energy: -548.324159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.324159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.595103 (E_RNA)
where:
Base-Base interactions energy: -386.391
where: short stacking energy: -153.606
Base-Backbone interact. energy: -0.035
local terms energy: -162.168847
where:
bonds (distance) C4'-P energy: -29.655
bonds (distance) P-C4' energy: -24.237
flat angles C4'-P-C4' energy: -34.958
flat angles P-C4'-P energy: -24.942
tors. eta vs tors. theta energy: -48.377
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 80
Temperature: 0.950000
Total energy: -539.060113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.060113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.448169 (E_RNA)
where:
Base-Base interactions energy: -373.927
where: short stacking energy: -149.755
Base-Backbone interact. energy: -0.020
local terms energy: -165.501297
where:
bonds (distance) C4'-P energy: -27.619
bonds (distance) P-C4' energy: -33.066
flat angles C4'-P-C4' energy: -31.061
flat angles P-C4'-P energy: -23.418
tors. eta vs tors. theta energy: -50.337
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: 3, replica: 1
=====================================
Write number: 80
Temperature: 1.000000
Total energy: -528.099742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.099742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.405556 (E_RNA)
where:
Base-Base interactions energy: -368.332
where: short stacking energy: -141.738
Base-Backbone interact. energy: -0.001
local terms energy: -160.072641
where:
bonds (distance) C4'-P energy: -30.536
bonds (distance) P-C4' energy: -29.886
flat angles C4'-P-C4' energy: -28.453
flat angles P-C4'-P energy: -25.646
tors. eta vs tors. theta energy: -45.551
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 80
Temperature: 1.050000
Total energy: -528.343738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.343738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.866730 (E_RNA)
where:
Base-Base interactions energy: -377.239
where: short stacking energy: -145.473
Base-Backbone interact. energy: -0.179
local terms energy: -151.825854
where:
bonds (distance) C4'-P energy: -23.637
bonds (distance) P-C4' energy: -29.892
flat angles C4'-P-C4' energy: -31.078
flat angles P-C4'-P energy: -21.215
tors. eta vs tors. theta energy: -46.003
Dist. restrs. and SS energy: 0.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 80
Temperature: 1.100000
Total energy: -519.812929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.812929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.464141 (E_RNA)
where:
Base-Base interactions energy: -375.287
where: short stacking energy: -151.470
Base-Backbone interact. energy: -0.004
local terms energy: -145.173600
where:
bonds (distance) C4'-P energy: -23.460
bonds (distance) P-C4' energy: -22.096
flat angles C4'-P-C4' energy: -28.551
flat angles P-C4'-P energy: -20.431
tors. eta vs tors. theta energy: -50.636
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: 8
=====================================
Write number: 80
Temperature: 1.150000
Total energy: -512.922700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.922700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.898290 (E_RNA)
where:
Base-Base interactions energy: -359.370
where: short stacking energy: -142.963
Base-Backbone interact. energy: -0.004
local terms energy: -154.524032
where:
bonds (distance) C4'-P energy: -29.837
bonds (distance) P-C4' energy: -27.760
flat angles C4'-P-C4' energy: -30.842
flat angles P-C4'-P energy: -22.150
tors. eta vs tors. theta energy: -43.935
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: 10
=====================================
Write number: 80
Temperature: 1.200000
Total energy: -506.140829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.140829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.658254 (E_RNA)
where:
Base-Base interactions energy: -362.221
where: short stacking energy: -140.118
Base-Backbone interact. energy: -0.003
local terms energy: -144.434058
where:
bonds (distance) C4'-P energy: -28.894
bonds (distance) P-C4' energy: -20.656
flat angles C4'-P-C4' energy: -28.858
flat angles P-C4'-P energy: -21.804
tors. eta vs tors. theta energy: -44.223
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: 2
=====================================
Write number: 80
Temperature: 1.250000
Total energy: -482.428114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.428114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.760910 (E_RNA)
where:
Base-Base interactions energy: -351.406
where: short stacking energy: -139.271
Base-Backbone interact. energy: -0.050
local terms energy: -131.433500
where:
bonds (distance) C4'-P energy: -15.718
bonds (distance) P-C4' energy: -21.390
flat angles C4'-P-C4' energy: -30.779
flat angles P-C4'-P energy: -22.978
tors. eta vs tors. theta energy: -40.568
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 80
Temperature: 1.300000
Total energy: -426.834138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.834138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.835152 (E_RNA)
where:
Base-Base interactions energy: -313.738
where: short stacking energy: -103.515
Base-Backbone interact. energy: 2.564
local terms energy: -116.661630
where:
bonds (distance) C4'-P energy: -19.448
bonds (distance) P-C4' energy: -21.511
flat angles C4'-P-C4' energy: -23.812
flat angles P-C4'-P energy: -20.164
tors. eta vs tors. theta energy: -31.727
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: 10, replica: 4
=====================================
Write number: 80
Temperature: 1.350000
Total energy: -419.274547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.274547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.440861 (E_RNA)
where:
Base-Base interactions energy: -298.319
where: short stacking energy: -114.069
Base-Backbone interact. energy: -0.184
local terms energy: -123.645601
where:
bonds (distance) C4'-P energy: -15.764
bonds (distance) P-C4' energy: -22.863
flat angles C4'-P-C4' energy: -27.611
flat angles P-C4'-P energy: -18.397
tors. eta vs tors. theta energy: -39.010
Dist. restrs. and SS energy: 2.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 81
Temperature: 0.900000
Total energy: -553.950932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.950932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.313739 (E_RNA)
where:
Base-Base interactions energy: -391.068
where: short stacking energy: -154.835
Base-Backbone interact. energy: -0.002
local terms energy: -163.739958
where:
bonds (distance) C4'-P energy: -30.817
bonds (distance) P-C4' energy: -26.350
flat angles C4'-P-C4' energy: -33.553
flat angles P-C4'-P energy: -22.037
tors. eta vs tors. theta energy: -50.982
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 81
Temperature: 0.950000
Total energy: -531.338684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.338684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.709437 (E_RNA)
where:
Base-Base interactions energy: -376.944
where: short stacking energy: -152.490
Base-Backbone interact. energy: -0.013
local terms energy: -154.752302
where:
bonds (distance) C4'-P energy: -30.196
bonds (distance) P-C4' energy: -26.124
flat angles C4'-P-C4' energy: -29.596
flat angles P-C4'-P energy: -18.440
tors. eta vs tors. theta energy: -50.396
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 81
Temperature: 1.000000
Total energy: -542.415137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.415137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.101425 (E_RNA)
where:
Base-Base interactions energy: -377.331
where: short stacking energy: -151.042
Base-Backbone interact. energy: -0.164
local terms energy: -165.606145
where:
bonds (distance) C4'-P energy: -28.581
bonds (distance) P-C4' energy: -29.578
flat angles C4'-P-C4' energy: -35.130
flat angles P-C4'-P energy: -23.899
tors. eta vs tors. theta energy: -48.418
Dist. restrs. and SS energy: 0.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 81
Temperature: 1.050000
Total energy: -526.530974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.530974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.950043 (E_RNA)
where:
Base-Base interactions energy: -374.548
where: short stacking energy: -147.115
Base-Backbone interact. energy: -0.100
local terms energy: -152.301323
where:
bonds (distance) C4'-P energy: -21.743
bonds (distance) P-C4' energy: -27.041
flat angles C4'-P-C4' energy: -29.622
flat angles P-C4'-P energy: -25.758
tors. eta vs tors. theta energy: -48.136
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: 5, replica: 3
=====================================
Write number: 81
Temperature: 1.100000
Total energy: -525.698118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.698118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.632633 (E_RNA)
where:
Base-Base interactions energy: -381.429
where: short stacking energy: -145.522
Base-Backbone interact. energy: -0.021
local terms energy: -145.182828
where:
bonds (distance) C4'-P energy: -23.809
bonds (distance) P-C4' energy: -27.709
flat angles C4'-P-C4' energy: -28.735
flat angles P-C4'-P energy: -18.702
tors. eta vs tors. theta energy: -46.228
Dist. restrs. and SS energy: 0.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 81
Temperature: 1.150000
Total energy: -495.281716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.281716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.194915 (E_RNA)
where:
Base-Base interactions energy: -351.669
where: short stacking energy: -133.061
Base-Backbone interact. energy: -0.009
local terms energy: -144.516679
where:
bonds (distance) C4'-P energy: -27.642
bonds (distance) P-C4' energy: -25.238
flat angles C4'-P-C4' energy: -30.137
flat angles P-C4'-P energy: -18.134
tors. eta vs tors. theta energy: -43.367
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: 81
Temperature: 1.200000
Total energy: -505.981845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.981845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.137912 (E_RNA)
where:
Base-Base interactions energy: -364.808
where: short stacking energy: -139.023
Base-Backbone interact. energy: -0.001
local terms energy: -141.328894
where:
bonds (distance) C4'-P energy: -19.412
bonds (distance) P-C4' energy: -28.062
flat angles C4'-P-C4' energy: -30.069
flat angles P-C4'-P energy: -19.453
tors. eta vs tors. theta energy: -44.332
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 81
Temperature: 1.250000
Total energy: -443.312773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.312773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.762393 (E_RNA)
where:
Base-Base interactions energy: -320.822
where: short stacking energy: -120.336
Base-Backbone interact. energy: 0.841
local terms energy: -125.781087
where:
bonds (distance) C4'-P energy: -19.349
bonds (distance) P-C4' energy: -30.039
flat angles C4'-P-C4' energy: -26.081
flat angles P-C4'-P energy: -16.506
tors. eta vs tors. theta energy: -33.806
Dist. restrs. and SS energy: 2.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 81
Temperature: 1.300000
Total energy: -481.848008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.848008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.299697 (E_RNA)
where:
Base-Base interactions energy: -334.723
where: short stacking energy: -131.057
Base-Backbone interact. energy: -0.007
local terms energy: -147.569000
where:
bonds (distance) C4'-P energy: -23.945
bonds (distance) P-C4' energy: -31.763
flat angles C4'-P-C4' energy: -24.457
flat angles P-C4'-P energy: -24.930
tors. eta vs tors. theta energy: -42.474
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 81
Temperature: 1.350000
Total energy: -456.727732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.727732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.583163 (E_RNA)
where:
Base-Base interactions energy: -323.610
where: short stacking energy: -121.916
Base-Backbone interact. energy: -0.010
local terms energy: -133.962923
where:
bonds (distance) C4'-P energy: -22.071
bonds (distance) P-C4' energy: -30.069
flat angles C4'-P-C4' energy: -28.148
flat angles P-C4'-P energy: -14.591
tors. eta vs tors. theta energy: -39.083
Dist. restrs. and SS energy: 0.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 82
Temperature: 0.900000
Total energy: -552.664543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.664543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.297387 (E_RNA)
where:
Base-Base interactions energy: -388.995
where: short stacking energy: -161.368
Base-Backbone interact. energy: -0.002
local terms energy: -164.300444
where:
bonds (distance) C4'-P energy: -30.595
bonds (distance) P-C4' energy: -24.394
flat angles C4'-P-C4' energy: -34.643
flat angles P-C4'-P energy: -23.870
tors. eta vs tors. theta energy: -50.799
Dist. restrs. and SS energy: 0.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 82
Temperature: 0.950000
Total energy: -532.807150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.807150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.202566 (E_RNA)
where:
Base-Base interactions energy: -375.058
where: short stacking energy: -145.684
Base-Backbone interact. energy: -0.001
local terms energy: -158.143836
where:
bonds (distance) C4'-P energy: -27.852
bonds (distance) P-C4' energy: -26.088
flat angles C4'-P-C4' energy: -32.195
flat angles P-C4'-P energy: -24.875
tors. eta vs tors. theta energy: -47.133
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 82
Temperature: 1.000000
Total energy: -533.415085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.415085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.833769 (E_RNA)
where:
Base-Base interactions energy: -374.026
where: short stacking energy: -148.079
Base-Backbone interact. energy: -0.006
local terms energy: -159.801353
where:
bonds (distance) C4'-P energy: -28.370
bonds (distance) P-C4' energy: -27.833
flat angles C4'-P-C4' energy: -31.281
flat angles P-C4'-P energy: -26.108
tors. eta vs tors. theta energy: -46.210
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 82
Temperature: 1.050000
Total energy: -518.492754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.492754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.946479 (E_RNA)
where:
Base-Base interactions energy: -371.017
where: short stacking energy: -149.416
Base-Backbone interact. energy: -0.009
local terms energy: -147.919954
where:
bonds (distance) C4'-P energy: -23.857
bonds (distance) P-C4' energy: -30.421
flat angles C4'-P-C4' energy: -25.878
flat angles P-C4'-P energy: -21.393
tors. eta vs tors. theta energy: -46.371
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: 3
=====================================
Write number: 82
Temperature: 1.100000
Total energy: -508.359510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.359510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.934082 (E_RNA)
where:
Base-Base interactions energy: -357.371
where: short stacking energy: -137.997
Base-Backbone interact. energy: -0.079
local terms energy: -151.483595
where:
bonds (distance) C4'-P energy: -30.056
bonds (distance) P-C4' energy: -28.948
flat angles C4'-P-C4' energy: -27.828
flat angles P-C4'-P energy: -21.171
tors. eta vs tors. theta energy: -43.480
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: 6, replica: 10
=====================================
Write number: 82
Temperature: 1.150000
Total energy: -512.214384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.214384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.522181 (E_RNA)
where:
Base-Base interactions energy: -367.008
where: short stacking energy: -143.545
Base-Backbone interact. energy: -0.552
local terms energy: -145.620617
where:
bonds (distance) C4'-P energy: -22.919
bonds (distance) P-C4' energy: -27.575
flat angles C4'-P-C4' energy: -27.274
flat angles P-C4'-P energy: -18.400
tors. eta vs tors. theta energy: -49.453
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 82
Temperature: 1.200000
Total energy: -495.248743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.248743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.755147 (E_RNA)
where:
Base-Base interactions energy: -372.064
where: short stacking energy: -151.370
Base-Backbone interact. energy: 0.635
local terms energy: -124.326637
where:
bonds (distance) C4'-P energy: -11.398
bonds (distance) P-C4' energy: -24.393
flat angles C4'-P-C4' energy: -26.257
flat angles P-C4'-P energy: -16.711
tors. eta vs tors. theta energy: -45.568
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: 8, replica: 7
=====================================
Write number: 82
Temperature: 1.250000
Total energy: -443.396199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.396199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.670232 (E_RNA)
where:
Base-Base interactions energy: -321.910
where: short stacking energy: -112.777
Base-Backbone interact. energy: 1.476
local terms energy: -123.236520
where:
bonds (distance) C4'-P energy: -22.331
bonds (distance) P-C4' energy: -18.920
flat angles C4'-P-C4' energy: -27.967
flat angles P-C4'-P energy: -21.443
tors. eta vs tors. theta energy: -32.575
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: 9, replica: 4
=====================================
Write number: 82
Temperature: 1.300000
Total energy: -449.236355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.236355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.604309 (E_RNA)
where:
Base-Base interactions energy: -332.214
where: short stacking energy: -114.296
Base-Backbone interact. energy: -0.147
local terms energy: -117.243728
where:
bonds (distance) C4'-P energy: -16.987
bonds (distance) P-C4' energy: -28.187
flat angles C4'-P-C4' energy: -24.742
flat angles P-C4'-P energy: -12.544
tors. eta vs tors. theta energy: -34.785
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 82
Temperature: 1.350000
Total energy: -480.757152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.757152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.940559 (E_RNA)
where:
Base-Base interactions energy: -334.371
where: short stacking energy: -127.725
Base-Backbone interact. energy: -0.002
local terms energy: -146.751975
where:
bonds (distance) C4'-P energy: -26.635
bonds (distance) P-C4' energy: -32.718
flat angles C4'-P-C4' energy: -24.749
flat angles P-C4'-P energy: -19.547
tors. eta vs tors. theta energy: -43.103
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 83
Temperature: 0.900000
Total energy: -552.501643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.501643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.446762 (E_RNA)
where:
Base-Base interactions energy: -386.568
where: short stacking energy: -153.403
Base-Backbone interact. energy: -0.049
local terms energy: -166.830429
where:
bonds (distance) C4'-P energy: -29.968
bonds (distance) P-C4' energy: -29.173
flat angles C4'-P-C4' energy: -34.166
flat angles P-C4'-P energy: -25.308
tors. eta vs tors. theta energy: -48.215
Dist. restrs. and SS energy: 0.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 83
Temperature: 0.950000
Total energy: -543.814783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.814783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.850666 (E_RNA)
where:
Base-Base interactions energy: -383.561
where: short stacking energy: -152.032
Base-Backbone interact. energy: -0.635
local terms energy: -159.654882
where:
bonds (distance) C4'-P energy: -30.173
bonds (distance) P-C4' energy: -28.251
flat angles C4'-P-C4' energy: -33.552
flat angles P-C4'-P energy: -22.616
tors. eta vs tors. theta energy: -45.064
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 83
Temperature: 1.000000
Total energy: -537.473246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.473246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.990708 (E_RNA)
where:
Base-Base interactions energy: -372.238
where: short stacking energy: -150.486
Base-Backbone interact. energy: -0.007
local terms energy: -165.745475
where:
bonds (distance) C4'-P energy: -24.041
bonds (distance) P-C4' energy: -33.510
flat angles C4'-P-C4' energy: -36.386
flat angles P-C4'-P energy: -24.306
tors. eta vs tors. theta energy: -47.502
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 83
Temperature: 1.050000
Total energy: -520.920729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.920729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.123665 (E_RNA)
where:
Base-Base interactions energy: -373.226
where: short stacking energy: -136.618
Base-Backbone interact. energy: -0.560
local terms energy: -147.336990
where:
bonds (distance) C4'-P energy: -22.221
bonds (distance) P-C4' energy: -26.841
flat angles C4'-P-C4' energy: -28.686
flat angles P-C4'-P energy: -24.395
tors. eta vs tors. theta energy: -45.193
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 83
Temperature: 1.100000
Total energy: -517.013125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.013125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.343037 (E_RNA)
where:
Base-Base interactions energy: -364.187
where: short stacking energy: -140.820
Base-Backbone interact. energy: -0.587
local terms energy: -152.568445
where:
bonds (distance) C4'-P energy: -26.140
bonds (distance) P-C4' energy: -26.049
flat angles C4'-P-C4' energy: -33.295
flat angles P-C4'-P energy: -20.214
tors. eta vs tors. theta energy: -46.871
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: 6, replica: 8
=====================================
Write number: 83
Temperature: 1.150000
Total energy: -498.476563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.476563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.259055 (E_RNA)
where:
Base-Base interactions energy: -356.967
where: short stacking energy: -146.018
Base-Backbone interact. energy: -0.010
local terms energy: -143.556432
where:
bonds (distance) C4'-P energy: -22.750
bonds (distance) P-C4' energy: -27.321
flat angles C4'-P-C4' energy: -24.574
flat angles P-C4'-P energy: -23.056
tors. eta vs tors. theta energy: -45.856
Dist. restrs. and SS energy: 0.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.274 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 83
Temperature: 1.200000
Total energy: -500.945417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.945417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.425002 (E_RNA)
where:
Base-Base interactions energy: -349.079
where: short stacking energy: -147.400
Base-Backbone interact. energy: -0.001
local terms energy: -152.344545
where:
bonds (distance) C4'-P energy: -28.383
bonds (distance) P-C4' energy: -25.139
flat angles C4'-P-C4' energy: -25.789
flat angles P-C4'-P energy: -25.098
tors. eta vs tors. theta energy: -47.935
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 83
Temperature: 1.250000
Total energy: -452.652473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.652473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.823570 (E_RNA)
where:
Base-Base interactions energy: -331.377
where: short stacking energy: -115.841
Base-Backbone interact. energy: -0.005
local terms energy: -122.642568
where:
bonds (distance) C4'-P energy: -27.733
bonds (distance) P-C4' energy: -17.978
flat angles C4'-P-C4' energy: -25.429
flat angles P-C4'-P energy: -13.546
tors. eta vs tors. theta energy: -37.958
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.201 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 83
Temperature: 1.300000
Total energy: -448.984578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.984578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.263182 (E_RNA)
where:
Base-Base interactions energy: -328.462
where: short stacking energy: -119.141
Base-Backbone interact. energy: 2.044
local terms energy: -122.844731
where:
bonds (distance) C4'-P energy: -19.084
bonds (distance) P-C4' energy: -21.974
flat angles C4'-P-C4' energy: -27.425
flat angles P-C4'-P energy: -18.555
tors. eta vs tors. theta energy: -35.807
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 83
Temperature: 1.350000
Total energy: -483.453783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.453783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.838624 (E_RNA)
where:
Base-Base interactions energy: -337.463
where: short stacking energy: -130.250
Base-Backbone interact. energy: -0.017
local terms energy: -146.358163
where:
bonds (distance) C4'-P energy: -28.255
bonds (distance) P-C4' energy: -12.648
flat angles C4'-P-C4' energy: -34.187
flat angles P-C4'-P energy: -25.836
tors. eta vs tors. theta energy: -45.433
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: 1, replica: 6
=====================================
Write number: 84
Temperature: 0.900000
Total energy: -541.333626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.333626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.670866 (E_RNA)
where:
Base-Base interactions energy: -387.646
where: short stacking energy: -152.271
Base-Backbone interact. energy: -0.021
local terms energy: -154.004570
where:
bonds (distance) C4'-P energy: -21.841
bonds (distance) P-C4' energy: -30.883
flat angles C4'-P-C4' energy: -29.123
flat angles P-C4'-P energy: -22.428
tors. eta vs tors. theta energy: -49.729
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: 2, replica: 5
=====================================
Write number: 84
Temperature: 0.950000
Total energy: -539.490671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.490671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.749243 (E_RNA)
where:
Base-Base interactions energy: -379.534
where: short stacking energy: -150.321
Base-Backbone interact. energy: -0.017
local terms energy: -160.198614
where:
bonds (distance) C4'-P energy: -21.395
bonds (distance) P-C4' energy: -34.282
flat angles C4'-P-C4' energy: -31.183
flat angles P-C4'-P energy: -25.267
tors. eta vs tors. theta energy: -48.071
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 84
Temperature: 1.000000
Total energy: -527.901248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.901248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.107215 (E_RNA)
where:
Base-Base interactions energy: -371.803
where: short stacking energy: -142.269
Base-Backbone interact. energy: -0.000
local terms energy: -156.303623
where:
bonds (distance) C4'-P energy: -28.373
bonds (distance) P-C4' energy: -26.565
flat angles C4'-P-C4' energy: -30.499
flat angles P-C4'-P energy: -24.074
tors. eta vs tors. theta energy: -46.793
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: 4, replica: 3
=====================================
Write number: 84
Temperature: 1.050000
Total energy: -519.950782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.950782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.674007 (E_RNA)
where:
Base-Base interactions energy: -375.467
where: short stacking energy: -146.171
Base-Backbone interact. energy: -0.039
local terms energy: -145.168242
where:
bonds (distance) C4'-P energy: -28.300
bonds (distance) P-C4' energy: -20.980
flat angles C4'-P-C4' energy: -31.604
flat angles P-C4'-P energy: -19.372
tors. eta vs tors. theta energy: -44.911
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: 9
=====================================
Write number: 84
Temperature: 1.100000
Total energy: -509.564203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.564203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.880912 (E_RNA)
where:
Base-Base interactions energy: -370.073
where: short stacking energy: -144.447
Base-Backbone interact. energy: -0.587
local terms energy: -139.220886
where:
bonds (distance) C4'-P energy: -17.425
bonds (distance) P-C4' energy: -25.479
flat angles C4'-P-C4' energy: -29.593
flat angles P-C4'-P energy: -22.407
tors. eta vs tors. theta energy: -44.317
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 84
Temperature: 1.150000
Total energy: -500.275759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.275759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.543559 (E_RNA)
where:
Base-Base interactions energy: -367.700
where: short stacking energy: -139.940
Base-Backbone interact. energy: -0.158
local terms energy: -132.685166
where:
bonds (distance) C4'-P energy: -14.720
bonds (distance) P-C4' energy: -25.726
flat angles C4'-P-C4' energy: -25.175
flat angles P-C4'-P energy: -22.411
tors. eta vs tors. theta energy: -44.653
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 84
Temperature: 1.200000
Total energy: -512.529230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.529230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.464339 (E_RNA)
where:
Base-Base interactions energy: -363.391
where: short stacking energy: -138.776
Base-Backbone interact. energy: -0.043
local terms energy: -150.029840
where:
bonds (distance) C4'-P energy: -25.092
bonds (distance) P-C4' energy: -24.945
flat angles C4'-P-C4' energy: -32.563
flat angles P-C4'-P energy: -21.237
tors. eta vs tors. theta energy: -46.192
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: 8, replica: 4
=====================================
Write number: 84
Temperature: 1.250000
Total energy: -457.724601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.724601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.157070 (E_RNA)
where:
Base-Base interactions energy: -331.616
where: short stacking energy: -125.271
Base-Backbone interact. energy: -0.060
local terms energy: -126.481211
where:
bonds (distance) C4'-P energy: -24.667
bonds (distance) P-C4' energy: -18.568
flat angles C4'-P-C4' energy: -23.239
flat angles P-C4'-P energy: -18.462
tors. eta vs tors. theta energy: -41.546
Dist. restrs. and SS energy: 0.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 84
Temperature: 1.300000
Total energy: -496.760453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.760453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.951103 (E_RNA)
where:
Base-Base interactions energy: -354.890
where: short stacking energy: -144.971
Base-Backbone interact. energy: -0.261
local terms energy: -141.800549
where:
bonds (distance) C4'-P energy: -29.883
bonds (distance) P-C4' energy: -18.192
flat angles C4'-P-C4' energy: -29.189
flat angles P-C4'-P energy: -19.585
tors. eta vs tors. theta energy: -44.951
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 84
Temperature: 1.350000
Total energy: -436.574833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.574833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.402810 (E_RNA)
where:
Base-Base interactions energy: -311.437
where: short stacking energy: -112.756
Base-Backbone interact. energy: 0.789
local terms energy: -129.754144
where:
bonds (distance) C4'-P energy: -22.641
bonds (distance) P-C4' energy: -25.727
flat angles C4'-P-C4' energy: -29.641
flat angles P-C4'-P energy: -18.333
tors. eta vs tors. theta energy: -33.413
Dist. restrs. and SS energy: 3.828 (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: 6
=====================================
Write number: 85
Temperature: 0.900000
Total energy: -548.347490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.347490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.749170 (E_RNA)
where:
Base-Base interactions energy: -390.802
where: short stacking energy: -155.042
Base-Backbone interact. energy: -0.001
local terms energy: -158.119821
where:
bonds (distance) C4'-P energy: -29.762
bonds (distance) P-C4' energy: -22.574
flat angles C4'-P-C4' energy: -32.086
flat angles P-C4'-P energy: -24.507
tors. eta vs tors. theta energy: -49.191
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 85
Temperature: 0.950000
Total energy: -534.985969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.985969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.818372 (E_RNA)
where:
Base-Base interactions energy: -383.420
where: short stacking energy: -150.185
Base-Backbone interact. energy: 0.434
local terms energy: -152.832083
where:
bonds (distance) C4'-P energy: -27.518
bonds (distance) P-C4' energy: -26.569
flat angles C4'-P-C4' energy: -28.085
flat angles P-C4'-P energy: -19.336
tors. eta vs tors. theta energy: -51.324
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: 1
=====================================
Write number: 85
Temperature: 1.000000
Total energy: -532.690861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.690861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.419296 (E_RNA)
where:
Base-Base interactions energy: -379.747
where: short stacking energy: -148.096
Base-Backbone interact. energy: -0.002
local terms energy: -153.670765
where:
bonds (distance) C4'-P energy: -24.835
bonds (distance) P-C4' energy: -27.742
flat angles C4'-P-C4' energy: -30.594
flat angles P-C4'-P energy: -22.452
tors. eta vs tors. theta energy: -48.048
Dist. restrs. and SS energy: 0.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 85
Temperature: 1.050000
Total energy: -517.050513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.050513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.541460 (E_RNA)
where:
Base-Base interactions energy: -370.591
where: short stacking energy: -142.215
Base-Backbone interact. energy: -0.001
local terms energy: -147.024262
where:
bonds (distance) C4'-P energy: -24.165
bonds (distance) P-C4' energy: -22.795
flat angles C4'-P-C4' energy: -30.501
flat angles P-C4'-P energy: -20.587
tors. eta vs tors. theta energy: -48.976
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 85
Temperature: 1.100000
Total energy: -509.345369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.345369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.590197 (E_RNA)
where:
Base-Base interactions energy: -364.857
where: short stacking energy: -134.099
Base-Backbone interact. energy: -0.231
local terms energy: -144.964004
where:
bonds (distance) C4'-P energy: -22.852
bonds (distance) P-C4' energy: -30.282
flat angles C4'-P-C4' energy: -29.982
flat angles P-C4'-P energy: -16.226
tors. eta vs tors. theta energy: -45.622
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 85
Temperature: 1.150000
Total energy: -502.633326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.633326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.058767 (E_RNA)
where:
Base-Base interactions energy: -360.817
where: short stacking energy: -143.534
Base-Backbone interact. energy: -0.123
local terms energy: -142.118696
where:
bonds (distance) C4'-P energy: -25.441
bonds (distance) P-C4' energy: -16.676
flat angles C4'-P-C4' energy: -33.483
flat angles P-C4'-P energy: -16.806
tors. eta vs tors. theta energy: -49.713
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: 10
=====================================
Write number: 85
Temperature: 1.200000
Total energy: -503.153451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.153451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.545598 (E_RNA)
where:
Base-Base interactions energy: -356.571
where: short stacking energy: -141.574
Base-Backbone interact. energy: -0.002
local terms energy: -148.671516
where:
bonds (distance) C4'-P energy: -18.730
bonds (distance) P-C4' energy: -25.345
flat angles C4'-P-C4' energy: -29.347
flat angles P-C4'-P energy: -27.081
tors. eta vs tors. theta energy: -48.169
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.699 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 85
Temperature: 1.250000
Total energy: -471.860916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.860916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.302726 (E_RNA)
where:
Base-Base interactions energy: -346.195
where: short stacking energy: -135.481
Base-Backbone interact. energy: -0.134
local terms energy: -125.973261
where:
bonds (distance) C4'-P energy: -20.487
bonds (distance) P-C4' energy: -20.192
flat angles C4'-P-C4' energy: -29.823
flat angles P-C4'-P energy: -16.467
tors. eta vs tors. theta energy: -39.004
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 85
Temperature: 1.300000
Total energy: -503.121931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.121931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.336072 (E_RNA)
where:
Base-Base interactions energy: -368.533
where: short stacking energy: -146.708
Base-Backbone interact. energy: -0.012
local terms energy: -134.791254
where:
bonds (distance) C4'-P energy: -19.629
bonds (distance) P-C4' energy: -17.256
flat angles C4'-P-C4' energy: -31.790
flat angles P-C4'-P energy: -18.932
tors. eta vs tors. theta energy: -47.184
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 85
Temperature: 1.350000
Total energy: -426.251395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.251395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.105727 (E_RNA)
where:
Base-Base interactions energy: -304.459
where: short stacking energy: -117.315
Base-Backbone interact. energy: 1.242
local terms energy: -125.888717
where:
bonds (distance) C4'-P energy: -27.795
bonds (distance) P-C4' energy: -19.208
flat angles C4'-P-C4' energy: -29.250
flat angles P-C4'-P energy: -15.766
tors. eta vs tors. theta energy: -33.869
Dist. restrs. and SS energy: 2.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 86
Temperature: 0.900000
Total energy: -551.396848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.396848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.028968 (E_RNA)
where:
Base-Base interactions energy: -389.679
where: short stacking energy: -152.204
Base-Backbone interact. energy: -0.010
local terms energy: -162.898641
where:
bonds (distance) C4'-P energy: -29.646
bonds (distance) P-C4' energy: -26.458
flat angles C4'-P-C4' energy: -35.184
flat angles P-C4'-P energy: -26.069
tors. eta vs tors. theta energy: -45.541
Dist. restrs. and SS energy: 0.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 86
Temperature: 0.950000
Total energy: -535.813050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.813050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.187292 (E_RNA)
where:
Base-Base interactions energy: -377.073
where: short stacking energy: -148.994
Base-Backbone interact. energy: -0.242
local terms energy: -158.984280
where:
bonds (distance) C4'-P energy: -26.628
bonds (distance) P-C4' energy: -24.160
flat angles C4'-P-C4' energy: -33.574
flat angles P-C4'-P energy: -26.353
tors. eta vs tors. theta energy: -48.268
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 86
Temperature: 1.000000
Total energy: -529.622247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.622247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.002049 (E_RNA)
where:
Base-Base interactions energy: -367.857
where: short stacking energy: -147.773
Base-Backbone interact. energy: -0.009
local terms energy: -162.135761
where:
bonds (distance) C4'-P energy: -29.045
bonds (distance) P-C4' energy: -25.349
flat angles C4'-P-C4' energy: -31.905
flat angles P-C4'-P energy: -25.415
tors. eta vs tors. theta energy: -50.421
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 86
Temperature: 1.050000
Total energy: -521.859392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.859392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.010730 (E_RNA)
where:
Base-Base interactions energy: -370.681
where: short stacking energy: -138.724
Base-Backbone interact. energy: -0.010
local terms energy: -151.319738
where:
bonds (distance) C4'-P energy: -24.691
bonds (distance) P-C4' energy: -30.682
flat angles C4'-P-C4' energy: -29.809
flat angles P-C4'-P energy: -18.232
tors. eta vs tors. theta energy: -47.907
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: 5, replica: 3
=====================================
Write number: 86
Temperature: 1.100000
Total energy: -524.114858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.114858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.065483 (E_RNA)
where:
Base-Base interactions energy: -386.246
where: short stacking energy: -151.992
Base-Backbone interact. energy: -0.579
local terms energy: -138.827157
where:
bonds (distance) C4'-P energy: -26.012
bonds (distance) P-C4' energy: -17.996
flat angles C4'-P-C4' energy: -28.519
flat angles P-C4'-P energy: -19.643
tors. eta vs tors. theta energy: -46.657
Dist. restrs. and SS energy: 0.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 86
Temperature: 1.150000
Total energy: -502.016210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.016210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.267987 (E_RNA)
where:
Base-Base interactions energy: -359.543
where: short stacking energy: -139.887
Base-Backbone interact. energy: -0.620
local terms energy: -142.104960
where:
bonds (distance) C4'-P energy: -22.538
bonds (distance) P-C4' energy: -24.438
flat angles C4'-P-C4' energy: -30.628
flat angles P-C4'-P energy: -21.146
tors. eta vs tors. theta energy: -43.354
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 86
Temperature: 1.200000
Total energy: -500.409809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.409809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.777408 (E_RNA)
where:
Base-Base interactions energy: -357.395
where: short stacking energy: -134.389
Base-Backbone interact. energy: -0.086
local terms energy: -145.327853
where:
bonds (distance) C4'-P energy: -26.235
bonds (distance) P-C4' energy: -24.405
flat angles C4'-P-C4' energy: -26.965
flat angles P-C4'-P energy: -23.007
tors. eta vs tors. theta energy: -44.716
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.032 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 86
Temperature: 1.250000
Total energy: -477.105453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.105453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.936527 (E_RNA)
where:
Base-Base interactions energy: -334.859
where: short stacking energy: -125.549
Base-Backbone interact. energy: -0.390
local terms energy: -142.687259
where:
bonds (distance) C4'-P energy: -24.681
bonds (distance) P-C4' energy: -21.762
flat angles C4'-P-C4' energy: -30.701
flat angles P-C4'-P energy: -18.854
tors. eta vs tors. theta energy: -46.688
Dist. restrs. and SS energy: 0.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 86
Temperature: 1.300000
Total energy: -497.579027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.579027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.187704 (E_RNA)
where:
Base-Base interactions energy: -351.053
where: short stacking energy: -136.801
Base-Backbone interact. energy: -0.004
local terms energy: -147.131036
where:
bonds (distance) C4'-P energy: -26.370
bonds (distance) P-C4' energy: -24.913
flat angles C4'-P-C4' energy: -32.510
flat angles P-C4'-P energy: -18.862
tors. eta vs tors. theta energy: -44.476
Dist. restrs. and SS energy: 0.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 86
Temperature: 1.350000
Total energy: -434.835574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.835574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.943762 (E_RNA)
where:
Base-Base interactions energy: -323.932
where: short stacking energy: -120.391
Base-Backbone interact. energy: 0.254
local terms energy: -112.265741
where:
bonds (distance) C4'-P energy: -17.491
bonds (distance) P-C4' energy: -19.978
flat angles C4'-P-C4' energy: -28.774
flat angles P-C4'-P energy: -17.268
tors. eta vs tors. theta energy: -28.754
Dist. restrs. and SS energy: 1.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 87
Temperature: 0.900000
Total energy: -539.992594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.992594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.587150 (E_RNA)
where:
Base-Base interactions energy: -380.238
where: short stacking energy: -152.035
Base-Backbone interact. energy: -0.060
local terms energy: -160.289357
where:
bonds (distance) C4'-P energy: -26.832
bonds (distance) P-C4' energy: -27.511
flat angles C4'-P-C4' energy: -32.423
flat angles P-C4'-P energy: -26.087
tors. eta vs tors. theta energy: -47.437
Dist. restrs. and SS energy: 0.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 87
Temperature: 0.950000
Total energy: -537.743601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.743601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.781553 (E_RNA)
where:
Base-Base interactions energy: -372.531
where: short stacking energy: -145.416
Base-Backbone interact. energy: -0.588
local terms energy: -165.662576
where:
bonds (distance) C4'-P energy: -28.501
bonds (distance) P-C4' energy: -30.724
flat angles C4'-P-C4' energy: -33.133
flat angles P-C4'-P energy: -22.905
tors. eta vs tors. theta energy: -50.399
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: 5
=====================================
Write number: 87
Temperature: 1.000000
Total energy: -539.488648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.488648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.677942 (E_RNA)
where:
Base-Base interactions energy: -389.418
where: short stacking energy: -152.605
Base-Backbone interact. energy: -0.001
local terms energy: -151.322736
where:
bonds (distance) C4'-P energy: -22.734
bonds (distance) P-C4' energy: -23.812
flat angles C4'-P-C4' energy: -29.935
flat angles P-C4'-P energy: -26.741
tors. eta vs tors. theta energy: -48.101
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.064 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 87
Temperature: 1.050000
Total energy: -512.541243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.541243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.910842 (E_RNA)
where:
Base-Base interactions energy: -369.716
where: short stacking energy: -139.939
Base-Backbone interact. energy: 0.030
local terms energy: -143.224801
where:
bonds (distance) C4'-P energy: -20.364
bonds (distance) P-C4' energy: -27.027
flat angles C4'-P-C4' energy: -29.914
flat angles P-C4'-P energy: -20.133
tors. eta vs tors. theta energy: -45.787
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 87
Temperature: 1.100000
Total energy: -521.691406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.691406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.246138 (E_RNA)
where:
Base-Base interactions energy: -371.101
where: short stacking energy: -147.565
Base-Backbone interact. energy: -0.044
local terms energy: -152.581925
where:
bonds (distance) C4'-P energy: -23.103
bonds (distance) P-C4' energy: -21.206
flat angles C4'-P-C4' energy: -32.854
flat angles P-C4'-P energy: -26.296
tors. eta vs tors. theta energy: -49.123
Dist. restrs. and SS energy: 0.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.480 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 87
Temperature: 1.150000
Total energy: -510.412049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.412049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.912701 (E_RNA)
where:
Base-Base interactions energy: -359.016
where: short stacking energy: -139.289
Base-Backbone interact. energy: -0.024
local terms energy: -152.013902
where:
bonds (distance) C4'-P energy: -28.386
bonds (distance) P-C4' energy: -30.379
flat angles C4'-P-C4' energy: -29.310
flat angles P-C4'-P energy: -18.366
tors. eta vs tors. theta energy: -45.574
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 87
Temperature: 1.200000
Total energy: -505.212904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.212904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.832208 (E_RNA)
where:
Base-Base interactions energy: -360.945
where: short stacking energy: -144.708
Base-Backbone interact. energy: -0.003
local terms energy: -144.884268
where:
bonds (distance) C4'-P energy: -20.593
bonds (distance) P-C4' energy: -24.770
flat angles C4'-P-C4' energy: -28.340
flat angles P-C4'-P energy: -25.680
tors. eta vs tors. theta energy: -45.502
Dist. restrs. and SS energy: 0.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 87
Temperature: 1.250000
Total energy: -500.057364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.057364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.108839 (E_RNA)
where:
Base-Base interactions energy: -360.782
where: short stacking energy: -149.078
Base-Backbone interact. energy: -0.002
local terms energy: -139.325532
where:
bonds (distance) C4'-P energy: -24.281
bonds (distance) P-C4' energy: -23.146
flat angles C4'-P-C4' energy: -29.160
flat angles P-C4'-P energy: -16.280
tors. eta vs tors. theta energy: -46.459
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 87
Temperature: 1.300000
Total energy: -474.840163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.840163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.235979 (E_RNA)
where:
Base-Base interactions energy: -354.186
where: short stacking energy: -133.759
Base-Backbone interact. energy: -0.104
local terms energy: -120.946240
where:
bonds (distance) C4'-P energy: -19.463
bonds (distance) P-C4' energy: -19.333
flat angles C4'-P-C4' energy: -24.927
flat angles P-C4'-P energy: -16.456
tors. eta vs tors. theta energy: -40.768
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 87
Temperature: 1.350000
Total energy: -413.660577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.660577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.702659 (E_RNA)
where:
Base-Base interactions energy: -312.431
where: short stacking energy: -100.222
Base-Backbone interact. energy: 0.465
local terms energy: -102.736277
where:
bonds (distance) C4'-P energy: -19.409
bonds (distance) P-C4' energy: -23.793
flat angles C4'-P-C4' energy: -24.920
flat angles P-C4'-P energy: -6.598
tors. eta vs tors. theta energy: -28.017
Dist. restrs. and SS energy: 1.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 88
Temperature: 0.900000
Total energy: -550.925373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.925373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.609099 (E_RNA)
where:
Base-Base interactions energy: -393.799
where: short stacking energy: -155.084
Base-Backbone interact. energy: 0.079
local terms energy: -157.888802
where:
bonds (distance) C4'-P energy: -27.312
bonds (distance) P-C4' energy: -24.560
flat angles C4'-P-C4' energy: -32.755
flat angles P-C4'-P energy: -27.348
tors. eta vs tors. theta energy: -45.914
Dist. restrs. and SS energy: 0.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 88
Temperature: 0.950000
Total energy: -539.568164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.568164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.861220 (E_RNA)
where:
Base-Base interactions energy: -382.932
where: short stacking energy: -149.938
Base-Backbone interact. energy: -0.166
local terms energy: -156.763160
where:
bonds (distance) C4'-P energy: -23.250
bonds (distance) P-C4' energy: -31.229
flat angles C4'-P-C4' energy: -29.838
flat angles P-C4'-P energy: -24.255
tors. eta vs tors. theta energy: -48.191
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 88
Temperature: 1.000000
Total energy: -533.017141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.017141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.825624 (E_RNA)
where:
Base-Base interactions energy: -383.230
where: short stacking energy: -156.650
Base-Backbone interact. energy: -0.000
local terms energy: -150.594700
where:
bonds (distance) C4'-P energy: -26.835
bonds (distance) P-C4' energy: -25.234
flat angles C4'-P-C4' energy: -30.759
flat angles P-C4'-P energy: -18.755
tors. eta vs tors. theta energy: -49.012
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: 5
=====================================
Write number: 88
Temperature: 1.050000
Total energy: -518.278782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.278782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.144172 (E_RNA)
where:
Base-Base interactions energy: -365.904
where: short stacking energy: -143.454
Base-Backbone interact. energy: -0.033
local terms energy: -153.206980
where:
bonds (distance) C4'-P energy: -27.232
bonds (distance) P-C4' energy: -29.186
flat angles C4'-P-C4' energy: -31.978
flat angles P-C4'-P energy: -19.419
tors. eta vs tors. theta energy: -45.391
Dist. restrs. and SS energy: 0.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 88
Temperature: 1.100000
Total energy: -524.274812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.274812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.645756 (E_RNA)
where:
Base-Base interactions energy: -374.057
where: short stacking energy: -146.918
Base-Backbone interact. energy: -0.291
local terms energy: -150.821877
where:
bonds (distance) C4'-P energy: -23.776
bonds (distance) P-C4' energy: -28.818
flat angles C4'-P-C4' energy: -29.776
flat angles P-C4'-P energy: -20.882
tors. eta vs tors. theta energy: -47.570
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 88
Temperature: 1.150000
Total energy: -496.956799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.956799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.633906 (E_RNA)
where:
Base-Base interactions energy: -350.696
where: short stacking energy: -130.967
Base-Backbone interact. energy: -0.104
local terms energy: -149.093527
where:
bonds (distance) C4'-P energy: -29.382
bonds (distance) P-C4' energy: -26.792
flat angles C4'-P-C4' energy: -27.651
flat angles P-C4'-P energy: -23.679
tors. eta vs tors. theta energy: -41.590
Dist. restrs. and SS energy: 0.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.260 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 88
Temperature: 1.200000
Total energy: -500.277532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.277532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.312067 (E_RNA)
where:
Base-Base interactions energy: -363.917
where: short stacking energy: -144.602
Base-Backbone interact. energy: -0.003
local terms energy: -142.444293
where:
bonds (distance) C4'-P energy: -23.570
bonds (distance) P-C4' energy: -20.919
flat angles C4'-P-C4' energy: -29.523
flat angles P-C4'-P energy: -23.309
tors. eta vs tors. theta energy: -45.124
Dist. restrs. and SS energy: 6.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 88
Temperature: 1.250000
Total energy: -498.877214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.877214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.010030 (E_RNA)
where:
Base-Base interactions energy: -357.546
where: short stacking energy: -136.478
Base-Backbone interact. energy: -0.070
local terms energy: -141.394563
where:
bonds (distance) C4'-P energy: -22.962
bonds (distance) P-C4' energy: -26.264
flat angles C4'-P-C4' energy: -22.503
flat angles P-C4'-P energy: -23.784
tors. eta vs tors. theta energy: -45.882
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 88
Temperature: 1.300000
Total energy: -469.701861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.701861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.241455 (E_RNA)
where:
Base-Base interactions energy: -340.036
where: short stacking energy: -125.651
Base-Backbone interact. energy: -0.002
local terms energy: -130.432040
where:
bonds (distance) C4'-P energy: -17.698
bonds (distance) P-C4' energy: -24.350
flat angles C4'-P-C4' energy: -25.289
flat angles P-C4'-P energy: -23.825
tors. eta vs tors. theta energy: -39.270
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 88
Temperature: 1.350000
Total energy: -416.627678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.627678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.907614 (E_RNA)
where:
Base-Base interactions energy: -310.805
where: short stacking energy: -103.243
Base-Backbone interact. energy: -1.172
local terms energy: -105.930461
where:
bonds (distance) C4'-P energy: -18.894
bonds (distance) P-C4' energy: -15.893
flat angles C4'-P-C4' energy: -25.931
flat angles P-C4'-P energy: -18.002
tors. eta vs tors. theta energy: -27.210
Dist. restrs. and SS energy: 1.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 89
Temperature: 0.900000
Total energy: -545.153993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.153993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.777798 (E_RNA)
where:
Base-Base interactions energy: -388.051
where: short stacking energy: -151.406
Base-Backbone interact. energy: -0.002
local terms energy: -157.724018
where:
bonds (distance) C4'-P energy: -28.992
bonds (distance) P-C4' energy: -27.465
flat angles C4'-P-C4' energy: -31.298
flat angles P-C4'-P energy: -22.633
tors. eta vs tors. theta energy: -47.336
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: 9
=====================================
Write number: 89
Temperature: 0.950000
Total energy: -545.820492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.820492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.664385 (E_RNA)
where:
Base-Base interactions energy: -389.867
where: short stacking energy: -149.761
Base-Backbone interact. energy: -0.002
local terms energy: -156.794977
where:
bonds (distance) C4'-P energy: -26.528
bonds (distance) P-C4' energy: -28.748
flat angles C4'-P-C4' energy: -27.621
flat angles P-C4'-P energy: -25.866
tors. eta vs tors. theta energy: -48.031
Dist. restrs. and SS energy: 0.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 89
Temperature: 1.000000
Total energy: -526.292738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.292738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.716529 (E_RNA)
where:
Base-Base interactions energy: -374.278
where: short stacking energy: -144.436
Base-Backbone interact. energy: -0.003
local terms energy: -152.435364
where:
bonds (distance) C4'-P energy: -25.769
bonds (distance) P-C4' energy: -27.554
flat angles C4'-P-C4' energy: -30.689
flat angles P-C4'-P energy: -22.475
tors. eta vs tors. theta energy: -45.948
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 89
Temperature: 1.050000
Total energy: -530.793451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.793451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.114508 (E_RNA)
where:
Base-Base interactions energy: -364.464
where: short stacking energy: -144.982
Base-Backbone interact. energy: -0.038
local terms energy: -166.612533
where:
bonds (distance) C4'-P energy: -31.914
bonds (distance) P-C4' energy: -29.519
flat angles C4'-P-C4' energy: -33.925
flat angles P-C4'-P energy: -23.948
tors. eta vs tors. theta energy: -47.307
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: 5, replica: 5
=====================================
Write number: 89
Temperature: 1.100000
Total energy: -512.059002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.059002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.584417 (E_RNA)
where:
Base-Base interactions energy: -363.193
where: short stacking energy: -139.989
Base-Backbone interact. energy: -0.002
local terms energy: -149.388563
where:
bonds (distance) C4'-P energy: -19.104
bonds (distance) P-C4' energy: -27.490
flat angles C4'-P-C4' energy: -30.207
flat angles P-C4'-P energy: -23.136
tors. eta vs tors. theta energy: -49.451
Dist. restrs. and SS energy: 0.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 89
Temperature: 1.150000
Total energy: -514.638443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.638443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.000148 (E_RNA)
where:
Base-Base interactions energy: -368.765
where: short stacking energy: -148.434
Base-Backbone interact. energy: -0.003
local terms energy: -146.232364
where:
bonds (distance) C4'-P energy: -28.457
bonds (distance) P-C4' energy: -21.998
flat angles C4'-P-C4' energy: -27.740
flat angles P-C4'-P energy: -20.455
tors. eta vs tors. theta energy: -47.582
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: 10
=====================================
Write number: 89
Temperature: 1.200000
Total energy: -484.772642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.772642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.287050 (E_RNA)
where:
Base-Base interactions energy: -354.605
where: short stacking energy: -141.419
Base-Backbone interact. energy: -0.065
local terms energy: -130.617274
where:
bonds (distance) C4'-P energy: -21.869
bonds (distance) P-C4' energy: -15.395
flat angles C4'-P-C4' energy: -24.904
flat angles P-C4'-P energy: -26.175
tors. eta vs tors. theta energy: -42.275
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 89
Temperature: 1.250000
Total energy: -477.552842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.552842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.033075 (E_RNA)
where:
Base-Base interactions energy: -340.716
where: short stacking energy: -130.889
Base-Backbone interact. energy: -0.016
local terms energy: -137.300823
where:
bonds (distance) C4'-P energy: -24.249
bonds (distance) P-C4' energy: -21.327
flat angles C4'-P-C4' energy: -29.121
flat angles P-C4'-P energy: -18.519
tors. eta vs tors. theta energy: -44.085
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 89
Temperature: 1.300000
Total energy: -462.539350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.539350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.936763 (E_RNA)
where:
Base-Base interactions energy: -340.393
where: short stacking energy: -133.241
Base-Backbone interact. energy: -0.011
local terms energy: -122.533589
where:
bonds (distance) C4'-P energy: -15.098
bonds (distance) P-C4' energy: -26.662
flat angles C4'-P-C4' energy: -27.782
flat angles P-C4'-P energy: -9.374
tors. eta vs tors. theta energy: -43.616
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 89
Temperature: 1.350000
Total energy: -427.795494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.795494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.796931 (E_RNA)
where:
Base-Base interactions energy: -303.098
where: short stacking energy: -107.093
Base-Backbone interact. energy: -0.254
local terms energy: -125.444237
where:
bonds (distance) C4'-P energy: -25.371
bonds (distance) P-C4' energy: -20.702
flat angles C4'-P-C4' energy: -24.553
flat angles P-C4'-P energy: -20.619
tors. eta vs tors. theta energy: -34.198
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: 1, replica: 1
=====================================
Write number: 90
Temperature: 0.900000
Total energy: -548.430909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.430909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.798402 (E_RNA)
where:
Base-Base interactions energy: -382.590
where: short stacking energy: -155.750
Base-Backbone interact. energy: -0.594
local terms energy: -165.614329
where:
bonds (distance) C4'-P energy: -26.350
bonds (distance) P-C4' energy: -32.863
flat angles C4'-P-C4' energy: -32.608
flat angles P-C4'-P energy: -23.414
tors. eta vs tors. theta energy: -50.380
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 90
Temperature: 0.950000
Total energy: -544.572147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.572147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.339888 (E_RNA)
where:
Base-Base interactions energy: -385.120
where: short stacking energy: -157.359
Base-Backbone interact. energy: -0.055
local terms energy: -160.165162
where:
bonds (distance) C4'-P energy: -30.249
bonds (distance) P-C4' energy: -26.451
flat angles C4'-P-C4' energy: -31.627
flat angles P-C4'-P energy: -22.787
tors. eta vs tors. theta energy: -49.050
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: 3, replica: 6
=====================================
Write number: 90
Temperature: 1.000000
Total energy: -530.531861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.531861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.970594 (E_RNA)
where:
Base-Base interactions energy: -382.431
where: short stacking energy: -154.369
Base-Backbone interact. energy: -0.001
local terms energy: -149.413931
where:
bonds (distance) C4'-P energy: -24.007
bonds (distance) P-C4' energy: -20.932
flat angles C4'-P-C4' energy: -30.973
flat angles P-C4'-P energy: -22.995
tors. eta vs tors. theta energy: -50.506
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.875 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 90
Temperature: 1.050000
Total energy: -524.490974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.490974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.620850 (E_RNA)
where:
Base-Base interactions energy: -372.504
where: short stacking energy: -144.829
Base-Backbone interact. energy: -1.149
local terms energy: -152.439543
where:
bonds (distance) C4'-P energy: -26.897
bonds (distance) P-C4' energy: -23.378
flat angles C4'-P-C4' energy: -33.643
flat angles P-C4'-P energy: -23.158
tors. eta vs tors. theta energy: -45.363
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.472 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 90
Temperature: 1.100000
Total energy: -519.971742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.971742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.120963 (E_RNA)
where:
Base-Base interactions energy: -373.237
where: short stacking energy: -147.719
Base-Backbone interact. energy: -0.002
local terms energy: -146.881585
where:
bonds (distance) C4'-P energy: -28.697
bonds (distance) P-C4' energy: -19.565
flat angles C4'-P-C4' energy: -29.521
flat angles P-C4'-P energy: -22.692
tors. eta vs tors. theta energy: -46.407
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 90
Temperature: 1.150000
Total energy: -509.772018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.772018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.322549 (E_RNA)
where:
Base-Base interactions energy: -362.673
where: short stacking energy: -141.915
Base-Backbone interact. energy: -0.007
local terms energy: -149.432356
where:
bonds (distance) C4'-P energy: -25.828
bonds (distance) P-C4' energy: -26.836
flat angles C4'-P-C4' energy: -29.777
flat angles P-C4'-P energy: -18.637
tors. eta vs tors. theta energy: -48.355
Dist. restrs. and SS energy: 1.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 90
Temperature: 1.200000
Total energy: -504.604279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.604279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.749149 (E_RNA)
where:
Base-Base interactions energy: -369.368
where: short stacking energy: -147.259
Base-Backbone interact. energy: -0.025
local terms energy: -135.914241
where:
bonds (distance) C4'-P energy: -19.846
bonds (distance) P-C4' energy: -28.722
flat angles C4'-P-C4' energy: -27.030
flat angles P-C4'-P energy: -15.351
tors. eta vs tors. theta energy: -44.965
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 90
Temperature: 1.250000
Total energy: -476.585042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.585042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.039063 (E_RNA)
where:
Base-Base interactions energy: -368.243
where: short stacking energy: -143.716
Base-Backbone interact. energy: -0.004
local terms energy: -108.858337
where:
bonds (distance) C4'-P energy: -10.166
bonds (distance) P-C4' energy: -10.079
flat angles C4'-P-C4' energy: -21.901
flat angles P-C4'-P energy: -20.355
tors. eta vs tors. theta energy: -46.358
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 90
Temperature: 1.300000
Total energy: -474.221693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.221693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.691051 (E_RNA)
where:
Base-Base interactions energy: -346.415
where: short stacking energy: -132.854
Base-Backbone interact. energy: -0.120
local terms energy: -128.156277
where:
bonds (distance) C4'-P energy: -18.131
bonds (distance) P-C4' energy: -23.523
flat angles C4'-P-C4' energy: -25.095
flat angles P-C4'-P energy: -20.303
tors. eta vs tors. theta energy: -41.104
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 90
Temperature: 1.350000
Total energy: -426.430138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.430138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.099457 (E_RNA)
where:
Base-Base interactions energy: -296.049
where: short stacking energy: -102.010
Base-Backbone interact. energy: -2.002
local terms energy: -130.048979
where:
bonds (distance) C4'-P energy: -26.367
bonds (distance) P-C4' energy: -26.321
flat angles C4'-P-C4' energy: -29.472
flat angles P-C4'-P energy: -16.599
tors. eta vs tors. theta energy: -31.290
Dist. restrs. and SS energy: 1.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 91
Temperature: 0.900000
Total energy: -544.406944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.406944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.731610 (E_RNA)
where:
Base-Base interactions energy: -386.065
where: short stacking energy: -148.250
Base-Backbone interact. energy: -0.791
local terms energy: -157.876168
where:
bonds (distance) C4'-P energy: -26.484
bonds (distance) P-C4' energy: -28.039
flat angles C4'-P-C4' energy: -31.318
flat angles P-C4'-P energy: -26.805
tors. eta vs tors. theta energy: -45.230
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: 2, replica: 9
=====================================
Write number: 91
Temperature: 0.950000
Total energy: -541.468138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.468138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.905674 (E_RNA)
where:
Base-Base interactions energy: -375.550
where: short stacking energy: -140.611
Base-Backbone interact. energy: -0.281
local terms energy: -166.074705
where:
bonds (distance) C4'-P energy: -24.927
bonds (distance) P-C4' energy: -31.971
flat angles C4'-P-C4' energy: -33.454
flat angles P-C4'-P energy: -28.078
tors. eta vs tors. theta energy: -47.645
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: 6
=====================================
Write number: 91
Temperature: 1.000000
Total energy: -531.672397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.672397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.875424 (E_RNA)
where:
Base-Base interactions energy: -379.271
where: short stacking energy: -152.775
Base-Backbone interact. energy: -0.157
local terms energy: -154.588029
where:
bonds (distance) C4'-P energy: -26.281
bonds (distance) P-C4' energy: -25.301
flat angles C4'-P-C4' energy: -31.174
flat angles P-C4'-P energy: -21.779
tors. eta vs tors. theta energy: -50.052
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.141 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 91
Temperature: 1.050000
Total energy: -522.654001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.654001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.816266 (E_RNA)
where:
Base-Base interactions energy: -367.812
where: short stacking energy: -142.290
Base-Backbone interact. energy: -0.005
local terms energy: -155.219752
where:
bonds (distance) C4'-P energy: -23.703
bonds (distance) P-C4' energy: -22.933
flat angles C4'-P-C4' energy: -33.022
flat angles P-C4'-P energy: -25.622
tors. eta vs tors. theta energy: -49.940
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 91
Temperature: 1.100000
Total energy: -518.412559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.412559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.853621 (E_RNA)
where:
Base-Base interactions energy: -369.741
where: short stacking energy: -147.417
Base-Backbone interact. energy: -0.003
local terms energy: -149.110019
where:
bonds (distance) C4'-P energy: -23.614
bonds (distance) P-C4' energy: -28.823
flat angles C4'-P-C4' energy: -27.809
flat angles P-C4'-P energy: -24.248
tors. eta vs tors. theta energy: -44.616
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 91
Temperature: 1.150000
Total energy: -501.238011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.238011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.663060 (E_RNA)
where:
Base-Base interactions energy: -360.720
where: short stacking energy: -139.289
Base-Backbone interact. energy: -0.002
local terms energy: -140.940992
where:
bonds (distance) C4'-P energy: -19.643
bonds (distance) P-C4' energy: -33.226
flat angles C4'-P-C4' energy: -23.463
flat angles P-C4'-P energy: -21.142
tors. eta vs tors. theta energy: -43.467
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 91
Temperature: 1.200000
Total energy: -496.670383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.670383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.999448 (E_RNA)
where:
Base-Base interactions energy: -361.692
where: short stacking energy: -141.686
Base-Backbone interact. energy: -0.024
local terms energy: -135.283429
where:
bonds (distance) C4'-P energy: -14.025
bonds (distance) P-C4' energy: -22.741
flat angles C4'-P-C4' energy: -27.915
flat angles P-C4'-P energy: -21.256
tors. eta vs tors. theta energy: -49.346
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 91
Temperature: 1.250000
Total energy: -481.541385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.541385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.383276 (E_RNA)
where:
Base-Base interactions energy: -345.421
where: short stacking energy: -134.271
Base-Backbone interact. energy: -0.224
local terms energy: -136.738165
where:
bonds (distance) C4'-P energy: -16.152
bonds (distance) P-C4' energy: -28.547
flat angles C4'-P-C4' energy: -28.616
flat angles P-C4'-P energy: -17.640
tors. eta vs tors. theta energy: -45.782
Dist. restrs. and SS energy: 0.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 91
Temperature: 1.300000
Total energy: -461.740232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.740232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.671401 (E_RNA)
where:
Base-Base interactions energy: -349.899
where: short stacking energy: -131.534
Base-Backbone interact. energy: -0.375
local terms energy: -113.429887
where:
bonds (distance) C4'-P energy: -13.874
bonds (distance) P-C4' energy: -16.601
flat angles C4'-P-C4' energy: -23.871
flat angles P-C4'-P energy: -17.700
tors. eta vs tors. theta energy: -41.385
Dist. restrs. and SS energy: 0.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 91
Temperature: 1.350000
Total energy: -420.430997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.430997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.524551 (E_RNA)
where:
Base-Base interactions energy: -299.663
where: short stacking energy: -111.215
Base-Backbone interact. energy: -1.342
local terms energy: -125.519337
where:
bonds (distance) C4'-P energy: -23.460
bonds (distance) P-C4' energy: -25.313
flat angles C4'-P-C4' energy: -24.869
flat angles P-C4'-P energy: -19.902
tors. eta vs tors. theta energy: -31.976
Dist. restrs. and SS energy: 6.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 92
Temperature: 0.900000
Total energy: -552.063246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.063246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.468602 (E_RNA)
where:
Base-Base interactions energy: -392.376
where: short stacking energy: -157.126
Base-Backbone interact. energy: -0.004
local terms energy: -160.088373
where:
bonds (distance) C4'-P energy: -19.629
bonds (distance) P-C4' energy: -28.541
flat angles C4'-P-C4' energy: -33.941
flat angles P-C4'-P energy: -26.731
tors. eta vs tors. theta energy: -51.247
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 92
Temperature: 0.950000
Total energy: -551.301318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.301318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.887085 (E_RNA)
where:
Base-Base interactions energy: -386.256
where: short stacking energy: -150.573
Base-Backbone interact. energy: -0.002
local terms energy: -165.629385
where:
bonds (distance) C4'-P energy: -27.865
bonds (distance) P-C4' energy: -30.017
flat angles C4'-P-C4' energy: -28.165
flat angles P-C4'-P energy: -28.292
tors. eta vs tors. theta energy: -51.291
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: 3, replica: 6
=====================================
Write number: 92
Temperature: 1.000000
Total energy: -538.326754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.326754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.528863 (E_RNA)
where:
Base-Base interactions energy: -381.166
where: short stacking energy: -157.118
Base-Backbone interact. energy: -0.000
local terms energy: -158.588361
where:
bonds (distance) C4'-P energy: -26.600
bonds (distance) P-C4' energy: -28.987
flat angles C4'-P-C4' energy: -26.534
flat angles P-C4'-P energy: -26.695
tors. eta vs tors. theta energy: -49.772
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.225 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 92
Temperature: 1.050000
Total energy: -521.351202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.351202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.881877 (E_RNA)
where:
Base-Base interactions energy: -375.332
where: short stacking energy: -150.666
Base-Backbone interact. energy: -0.002
local terms energy: -146.547454
where:
bonds (distance) C4'-P energy: -26.794
bonds (distance) P-C4' energy: -21.619
flat angles C4'-P-C4' energy: -28.092
flat angles P-C4'-P energy: -23.335
tors. eta vs tors. theta energy: -46.708
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 92
Temperature: 1.100000
Total energy: -510.694011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.694011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.884966 (E_RNA)
where:
Base-Base interactions energy: -365.156
where: short stacking energy: -145.649
Base-Backbone interact. energy: -0.005
local terms energy: -145.723711
where:
bonds (distance) C4'-P energy: -27.226
bonds (distance) P-C4' energy: -22.851
flat angles C4'-P-C4' energy: -26.619
flat angles P-C4'-P energy: -24.232
tors. eta vs tors. theta energy: -44.795
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 92
Temperature: 1.150000
Total energy: -504.378286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.378286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.804789 (E_RNA)
where:
Base-Base interactions energy: -366.499
where: short stacking energy: -144.813
Base-Backbone interact. energy: -0.006
local terms energy: -138.299434
where:
bonds (distance) C4'-P energy: -17.416
bonds (distance) P-C4' energy: -24.858
flat angles C4'-P-C4' energy: -30.126
flat angles P-C4'-P energy: -18.220
tors. eta vs tors. theta energy: -47.681
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 92
Temperature: 1.200000
Total energy: -489.830240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.830240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.220464 (E_RNA)
where:
Base-Base interactions energy: -361.985
where: short stacking energy: -145.391
Base-Backbone interact. energy: -0.131
local terms energy: -128.104579
where:
bonds (distance) C4'-P energy: -20.983
bonds (distance) P-C4' energy: -23.132
flat angles C4'-P-C4' energy: -24.441
flat angles P-C4'-P energy: -14.851
tors. eta vs tors. theta energy: -44.696
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 92
Temperature: 1.250000
Total energy: -497.636033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.636033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.284928 (E_RNA)
where:
Base-Base interactions energy: -356.950
where: short stacking energy: -137.725
Base-Backbone interact. energy: -0.005
local terms energy: -141.835960
where:
bonds (distance) C4'-P energy: -22.435
bonds (distance) P-C4' energy: -20.540
flat angles C4'-P-C4' energy: -28.944
flat angles P-C4'-P energy: -24.585
tors. eta vs tors. theta energy: -45.333
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 92
Temperature: 1.300000
Total energy: -419.350063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.350063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.885113 (E_RNA)
where:
Base-Base interactions energy: -304.274
where: short stacking energy: -113.292
Base-Backbone interact. energy: 0.792
local terms energy: -118.403553
where:
bonds (distance) C4'-P energy: -20.701
bonds (distance) P-C4' energy: -25.672
flat angles C4'-P-C4' energy: -25.824
flat angles P-C4'-P energy: -16.196
tors. eta vs tors. theta energy: -30.010
Dist. restrs. and SS energy: 2.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 92
Temperature: 1.350000
Total energy: -458.161355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.161355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.022320 (E_RNA)
where:
Base-Base interactions energy: -340.195
where: short stacking energy: -128.575
Base-Backbone interact. energy: -0.084
local terms energy: -121.151735
where:
bonds (distance) C4'-P energy: -17.507
bonds (distance) P-C4' energy: -24.997
flat angles C4'-P-C4' energy: -24.213
flat angles P-C4'-P energy: -15.993
tors. eta vs tors. theta energy: -38.442
Dist. restrs. and SS energy: 0.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.409 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 93
Temperature: 0.900000
Total energy: -551.336102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.336102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.443430 (E_RNA)
where:
Base-Base interactions energy: -387.978
where: short stacking energy: -153.924
Base-Backbone interact. energy: -0.030
local terms energy: -163.436236
where:
bonds (distance) C4'-P energy: -25.540
bonds (distance) P-C4' energy: -28.662
flat angles C4'-P-C4' energy: -35.992
flat angles P-C4'-P energy: -23.731
tors. eta vs tors. theta energy: -49.512
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 93
Temperature: 0.950000
Total energy: -531.978480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.978480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.073621 (E_RNA)
where:
Base-Base interactions energy: -383.555
where: short stacking energy: -151.384
Base-Backbone interact. energy: -0.025
local terms energy: -148.494504
where:
bonds (distance) C4'-P energy: -26.166
bonds (distance) P-C4' energy: -21.057
flat angles C4'-P-C4' energy: -30.298
flat angles P-C4'-P energy: -21.961
tors. eta vs tors. theta energy: -49.011
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 93
Temperature: 1.000000
Total energy: -533.246672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.246672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.651261 (E_RNA)
where:
Base-Base interactions energy: -383.163
where: short stacking energy: -146.859
Base-Backbone interact. energy: -0.007
local terms energy: -150.481824
where:
bonds (distance) C4'-P energy: -24.640
bonds (distance) P-C4' energy: -30.802
flat angles C4'-P-C4' energy: -26.398
flat angles P-C4'-P energy: -23.298
tors. eta vs tors. theta energy: -45.344
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 93
Temperature: 1.050000
Total energy: -525.601038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.601038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.438666 (E_RNA)
where:
Base-Base interactions energy: -372.079
where: short stacking energy: -144.912
Base-Backbone interact. energy: -0.003
local terms energy: -154.357470
where:
bonds (distance) C4'-P energy: -25.412
bonds (distance) P-C4' energy: -30.411
flat angles C4'-P-C4' energy: -32.402
flat angles P-C4'-P energy: -20.438
tors. eta vs tors. theta energy: -45.695
Dist. restrs. and SS energy: 0.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 93
Temperature: 1.100000
Total energy: -518.305597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.305597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.492080 (E_RNA)
where:
Base-Base interactions energy: -367.784
where: short stacking energy: -146.816
Base-Backbone interact. energy: -0.023
local terms energy: -150.685402
where:
bonds (distance) C4'-P energy: -26.176
bonds (distance) P-C4' energy: -27.871
flat angles C4'-P-C4' energy: -30.590
flat angles P-C4'-P energy: -20.212
tors. eta vs tors. theta energy: -45.837
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 93
Temperature: 1.150000
Total energy: -509.821319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.821319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.196558 (E_RNA)
where:
Base-Base interactions energy: -367.599
where: short stacking energy: -148.859
Base-Backbone interact. energy: -0.275
local terms energy: -142.322475
where:
bonds (distance) C4'-P energy: -22.625
bonds (distance) P-C4' energy: -19.808
flat angles C4'-P-C4' energy: -28.257
flat angles P-C4'-P energy: -19.429
tors. eta vs tors. theta energy: -52.204
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 93
Temperature: 1.200000
Total energy: -521.745862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.745862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.037067 (E_RNA)
where:
Base-Base interactions energy: -378.264
where: short stacking energy: -148.525
Base-Backbone interact. energy: -0.099
local terms energy: -145.789928
where:
bonds (distance) C4'-P energy: -26.694
bonds (distance) P-C4' energy: -26.481
flat angles C4'-P-C4' energy: -27.447
flat angles P-C4'-P energy: -22.246
tors. eta vs tors. theta energy: -42.923
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.115 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 93
Temperature: 1.250000
Total energy: -486.155765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.155765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.879182 (E_RNA)
where:
Base-Base interactions energy: -353.368
where: short stacking energy: -133.347
Base-Backbone interact. energy: 2.437
local terms energy: -139.002901
where:
bonds (distance) C4'-P energy: -22.594
bonds (distance) P-C4' energy: -25.838
flat angles C4'-P-C4' energy: -20.071
flat angles P-C4'-P energy: -23.742
tors. eta vs tors. theta energy: -46.757
Dist. restrs. and SS energy: 0.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.055 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 93
Temperature: 1.300000
Total energy: -432.521186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.521186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.706139 (E_RNA)
where:
Base-Base interactions energy: -318.345
where: short stacking energy: -116.060
Base-Backbone interact. energy: -0.528
local terms energy: -115.832996
where:
bonds (distance) C4'-P energy: -21.559
bonds (distance) P-C4' energy: -20.951
flat angles C4'-P-C4' energy: -24.266
flat angles P-C4'-P energy: -15.002
tors. eta vs tors. theta energy: -34.055
Dist. restrs. and SS energy: 2.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 93
Temperature: 1.350000
Total energy: -457.676590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.676590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.072733 (E_RNA)
where:
Base-Base interactions energy: -330.936
where: short stacking energy: -129.657
Base-Backbone interact. energy: -0.009
local terms energy: -127.127328
where:
bonds (distance) C4'-P energy: -15.764
bonds (distance) P-C4' energy: -24.704
flat angles C4'-P-C4' energy: -25.718
flat angles P-C4'-P energy: -16.468
tors. eta vs tors. theta energy: -44.473
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 94
Temperature: 0.900000
Total energy: -537.048117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.048117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.075163 (E_RNA)
where:
Base-Base interactions energy: -388.387
where: short stacking energy: -152.214
Base-Backbone interact. energy: 5.213
local terms energy: -153.901703
where:
bonds (distance) C4'-P energy: -26.410
bonds (distance) P-C4' energy: -29.494
flat angles C4'-P-C4' energy: -27.932
flat angles P-C4'-P energy: -21.800
tors. eta vs tors. theta energy: -48.265
Dist. restrs. and SS energy: 0.027 (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: 1
=====================================
Write number: 94
Temperature: 0.950000
Total energy: -538.877396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.877396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.250964 (E_RNA)
where:
Base-Base interactions energy: -377.631
where: short stacking energy: -143.817
Base-Backbone interact. energy: -0.001
local terms energy: -162.317933
where:
bonds (distance) C4'-P energy: -26.195
bonds (distance) P-C4' energy: -28.968
flat angles C4'-P-C4' energy: -34.557
flat angles P-C4'-P energy: -23.946
tors. eta vs tors. theta energy: -48.652
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 94
Temperature: 1.000000
Total energy: -523.925373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.925373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.198193 (E_RNA)
where:
Base-Base interactions energy: -367.453
where: short stacking energy: -143.000
Base-Backbone interact. energy: -0.634
local terms energy: -156.199410
where:
bonds (distance) C4'-P energy: -29.746
bonds (distance) P-C4' energy: -25.654
flat angles C4'-P-C4' energy: -30.540
flat angles P-C4'-P energy: -23.554
tors. eta vs tors. theta energy: -46.705
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 94
Temperature: 1.050000
Total energy: -529.356306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.356306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.758418 (E_RNA)
where:
Base-Base interactions energy: -377.512
where: short stacking energy: -149.600
Base-Backbone interact. energy: -0.001
local terms energy: -152.244799
where:
bonds (distance) C4'-P energy: -27.447
bonds (distance) P-C4' energy: -27.202
flat angles C4'-P-C4' energy: -26.407
flat angles P-C4'-P energy: -21.399
tors. eta vs tors. theta energy: -49.789
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 94
Temperature: 1.100000
Total energy: -506.261399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.261399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.105355 (E_RNA)
where:
Base-Base interactions energy: -362.770
where: short stacking energy: -146.096
Base-Backbone interact. energy: -0.004
local terms energy: -144.330714
where:
bonds (distance) C4'-P energy: -29.634
bonds (distance) P-C4' energy: -21.395
flat angles C4'-P-C4' energy: -24.430
flat angles P-C4'-P energy: -23.391
tors. eta vs tors. theta energy: -45.482
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: 6, replica: 10
=====================================
Write number: 94
Temperature: 1.150000
Total energy: -497.442040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.442040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.749695 (E_RNA)
where:
Base-Base interactions energy: -360.321
where: short stacking energy: -141.031
Base-Backbone interact. energy: -0.690
local terms energy: -137.180655
where:
bonds (distance) C4'-P energy: -18.931
bonds (distance) P-C4' energy: -26.788
flat angles C4'-P-C4' energy: -25.935
flat angles P-C4'-P energy: -18.891
tors. eta vs tors. theta energy: -46.635
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 94
Temperature: 1.200000
Total energy: -481.330222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.330222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.189867 (E_RNA)
where:
Base-Base interactions energy: -343.244
where: short stacking energy: -130.477
Base-Backbone interact. energy: -0.106
local terms energy: -141.677049
where:
bonds (distance) C4'-P energy: -25.904
bonds (distance) P-C4' energy: -28.811
flat angles C4'-P-C4' energy: -29.002
flat angles P-C4'-P energy: -17.354
tors. eta vs tors. theta energy: -40.606
Dist. restrs. and SS energy: 0.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.837 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 94
Temperature: 1.250000
Total energy: -492.793942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.793942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.463455 (E_RNA)
where:
Base-Base interactions energy: -354.615
where: short stacking energy: -136.217
Base-Backbone interact. energy: -0.309
local terms energy: -140.392040
where:
bonds (distance) C4'-P energy: -21.040
bonds (distance) P-C4' energy: -26.648
flat angles C4'-P-C4' energy: -32.293
flat angles P-C4'-P energy: -17.589
tors. eta vs tors. theta energy: -42.822
Dist. restrs. and SS energy: 0.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.852 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 94
Temperature: 1.300000
Total energy: -474.091849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.091849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.837411 (E_RNA)
where:
Base-Base interactions energy: -344.883
where: short stacking energy: -133.205
Base-Backbone interact. energy: -0.007
local terms energy: -130.510610
where:
bonds (distance) C4'-P energy: -17.384
bonds (distance) P-C4' energy: -21.540
flat angles C4'-P-C4' energy: -25.320
flat angles P-C4'-P energy: -21.553
tors. eta vs tors. theta energy: -44.713
Dist. restrs. and SS energy: 0.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 94
Temperature: 1.350000
Total energy: -404.395693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.395693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.103152 (E_RNA)
where:
Base-Base interactions energy: -303.169
where: short stacking energy: -120.586
Base-Backbone interact. energy: -1.809
local terms energy: -101.125268
where:
bonds (distance) C4'-P energy: -25.166
bonds (distance) P-C4' energy: -4.397
flat angles C4'-P-C4' energy: -21.469
flat angles P-C4'-P energy: -19.430
tors. eta vs tors. theta energy: -30.664
Dist. restrs. and SS energy: 1.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 95
Temperature: 0.900000
Total energy: -543.022979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.022979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.238738 (E_RNA)
where:
Base-Base interactions energy: -383.295
where: short stacking energy: -148.650
Base-Backbone interact. energy: -0.001
local terms energy: -159.942727
where:
bonds (distance) C4'-P energy: -28.946
bonds (distance) P-C4' energy: -32.401
flat angles C4'-P-C4' energy: -29.594
flat angles P-C4'-P energy: -23.951
tors. eta vs tors. theta energy: -45.051
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 95
Temperature: 0.950000
Total energy: -539.457126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.457126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.815143 (E_RNA)
where:
Base-Base interactions energy: -378.212
where: short stacking energy: -146.218
Base-Backbone interact. energy: -0.593
local terms energy: -161.010311
where:
bonds (distance) C4'-P energy: -23.249
bonds (distance) P-C4' energy: -29.233
flat angles C4'-P-C4' energy: -34.107
flat angles P-C4'-P energy: -26.321
tors. eta vs tors. theta energy: -48.100
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 95
Temperature: 1.000000
Total energy: -536.780352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.780352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.192181 (E_RNA)
where:
Base-Base interactions energy: -383.542
where: short stacking energy: -152.015
Base-Backbone interact. energy: -0.587
local terms energy: -153.063249
where:
bonds (distance) C4'-P energy: -20.119
bonds (distance) P-C4' energy: -28.683
flat angles C4'-P-C4' energy: -31.608
flat angles P-C4'-P energy: -23.754
tors. eta vs tors. theta energy: -48.900
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: 4, replica: 9
=====================================
Write number: 95
Temperature: 1.050000
Total energy: -531.782506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.782506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.931470 (E_RNA)
where:
Base-Base interactions energy: -374.307
where: short stacking energy: -149.685
Base-Backbone interact. energy: -0.007
local terms energy: -157.617842
where:
bonds (distance) C4'-P energy: -25.755
bonds (distance) P-C4' energy: -27.501
flat angles C4'-P-C4' energy: -32.893
flat angles P-C4'-P energy: -24.559
tors. eta vs tors. theta energy: -46.909
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 95
Temperature: 1.100000
Total energy: -512.681426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.681426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.091952 (E_RNA)
where:
Base-Base interactions energy: -364.275
where: short stacking energy: -142.716
Base-Backbone interact. energy: -0.005
local terms energy: -148.928045
where:
bonds (distance) C4'-P energy: -27.287
bonds (distance) P-C4' energy: -25.505
flat angles C4'-P-C4' energy: -29.888
flat angles P-C4'-P energy: -22.120
tors. eta vs tors. theta energy: -44.128
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 95
Temperature: 1.150000
Total energy: -512.249603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.249603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.951596 (E_RNA)
where:
Base-Base interactions energy: -365.727
where: short stacking energy: -143.394
Base-Backbone interact. energy: -0.008
local terms energy: -147.270059
where:
bonds (distance) C4'-P energy: -26.475
bonds (distance) P-C4' energy: -22.660
flat angles C4'-P-C4' energy: -31.841
flat angles P-C4'-P energy: -20.283
tors. eta vs tors. theta energy: -46.010
Dist. restrs. and SS energy: 0.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 95
Temperature: 1.200000
Total energy: -494.265570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.265570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.611289 (E_RNA)
where:
Base-Base interactions energy: -359.678
where: short stacking energy: -135.119
Base-Backbone interact. energy: -0.163
local terms energy: -135.230498
where:
bonds (distance) C4'-P energy: -23.114
bonds (distance) P-C4' energy: -28.012
flat angles C4'-P-C4' energy: -23.370
flat angles P-C4'-P energy: -22.431
tors. eta vs tors. theta energy: -38.304
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 95
Temperature: 1.250000
Total energy: -500.798459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.798459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.129884 (E_RNA)
where:
Base-Base interactions energy: -354.189
where: short stacking energy: -139.325
Base-Backbone interact. energy: -0.004
local terms energy: -146.936687
where:
bonds (distance) C4'-P energy: -22.297
bonds (distance) P-C4' energy: -28.776
flat angles C4'-P-C4' energy: -25.745
flat angles P-C4'-P energy: -23.172
tors. eta vs tors. theta energy: -46.946
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 95
Temperature: 1.300000
Total energy: -479.343515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.343515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.684198 (E_RNA)
where:
Base-Base interactions energy: -354.967
where: short stacking energy: -137.511
Base-Backbone interact. energy: -0.281
local terms energy: -126.367811
where:
bonds (distance) C4'-P energy: -22.928
bonds (distance) P-C4' energy: -20.120
flat angles C4'-P-C4' energy: -23.338
flat angles P-C4'-P energy: -15.479
tors. eta vs tors. theta energy: -44.503
Dist. restrs. and SS energy: 1.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 95
Temperature: 1.350000
Total energy: -423.784118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.784118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.202171 (E_RNA)
where:
Base-Base interactions energy: -306.101
where: short stacking energy: -110.109
Base-Backbone interact. energy: 1.175
local terms energy: -120.276673
where:
bonds (distance) C4'-P energy: -24.360
bonds (distance) P-C4' energy: -24.262
flat angles C4'-P-C4' energy: -27.558
flat angles P-C4'-P energy: -11.715
tors. eta vs tors. theta energy: -32.382
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: 1, replica: 8
=====================================
Write number: 96
Temperature: 0.900000
Total energy: -540.043700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.043700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.593697 (E_RNA)
where:
Base-Base interactions energy: -378.435
where: short stacking energy: -147.195
Base-Backbone interact. energy: -0.027
local terms energy: -162.131148
where:
bonds (distance) C4'-P energy: -27.004
bonds (distance) P-C4' energy: -33.881
flat angles C4'-P-C4' energy: -30.905
flat angles P-C4'-P energy: -24.198
tors. eta vs tors. theta energy: -46.143
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: 2, replica: 6
=====================================
Write number: 96
Temperature: 0.950000
Total energy: -537.178593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.178593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.446537 (E_RNA)
where:
Base-Base interactions energy: -388.515
where: short stacking energy: -153.436
Base-Backbone interact. energy: -0.074
local terms energy: -148.858058
where:
bonds (distance) C4'-P energy: -18.642
bonds (distance) P-C4' energy: -26.712
flat angles C4'-P-C4' energy: -29.681
flat angles P-C4'-P energy: -22.642
tors. eta vs tors. theta energy: -51.181
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 96
Temperature: 1.000000
Total energy: -525.352948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.352948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.554255 (E_RNA)
where:
Base-Base interactions energy: -375.406
where: short stacking energy: -139.483
Base-Backbone interact. energy: -0.003
local terms energy: -150.145640
where:
bonds (distance) C4'-P energy: -29.125
bonds (distance) P-C4' energy: -23.496
flat angles C4'-P-C4' energy: -28.246
flat angles P-C4'-P energy: -22.736
tors. eta vs tors. theta energy: -46.544
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 96
Temperature: 1.050000
Total energy: -528.592512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.592512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.851185 (E_RNA)
where:
Base-Base interactions energy: -379.486
where: short stacking energy: -152.225
Base-Backbone interact. energy: -0.001
local terms energy: -149.364723
where:
bonds (distance) C4'-P energy: -22.923
bonds (distance) P-C4' energy: -30.376
flat angles C4'-P-C4' energy: -24.966
flat angles P-C4'-P energy: -25.344
tors. eta vs tors. theta energy: -45.755
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: 5, replica: 5
=====================================
Write number: 96
Temperature: 1.100000
Total energy: -514.133340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.133340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.438610 (E_RNA)
where:
Base-Base interactions energy: -376.126
where: short stacking energy: -144.069
Base-Backbone interact. energy: -0.012
local terms energy: -139.586845
where:
bonds (distance) C4'-P energy: -26.975
bonds (distance) P-C4' energy: -16.814
flat angles C4'-P-C4' energy: -30.269
flat angles P-C4'-P energy: -19.906
tors. eta vs tors. theta energy: -45.623
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.287 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 96
Temperature: 1.150000
Total energy: -503.995724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.995724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.737454 (E_RNA)
where:
Base-Base interactions energy: -359.045
where: short stacking energy: -141.756
Base-Backbone interact. energy: -0.244
local terms energy: -145.448600
where:
bonds (distance) C4'-P energy: -24.700
bonds (distance) P-C4' energy: -22.689
flat angles C4'-P-C4' energy: -32.468
flat angles P-C4'-P energy: -19.599
tors. eta vs tors. theta energy: -45.993
Dist. restrs. and SS energy: 0.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 96
Temperature: 1.200000
Total energy: -512.906204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.906204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.245741 (E_RNA)
where:
Base-Base interactions energy: -371.881
where: short stacking energy: -148.052
Base-Backbone interact. energy: -0.187
local terms energy: -141.178496
where:
bonds (distance) C4'-P energy: -22.735
bonds (distance) P-C4' energy: -21.915
flat angles C4'-P-C4' energy: -27.742
flat angles P-C4'-P energy: -23.408
tors. eta vs tors. theta energy: -45.379
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 96
Temperature: 1.250000
Total energy: -481.972791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.972791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.848854 (E_RNA)
where:
Base-Base interactions energy: -356.392
where: short stacking energy: -134.414
Base-Backbone interact. energy: -0.019
local terms energy: -126.438351
where:
bonds (distance) C4'-P energy: -23.568
bonds (distance) P-C4' energy: -19.339
flat angles C4'-P-C4' energy: -21.633
flat angles P-C4'-P energy: -16.922
tors. eta vs tors. theta energy: -44.976
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: 9, replica: 4
=====================================
Write number: 96
Temperature: 1.300000
Total energy: -478.659965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.659965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.077888 (E_RNA)
where:
Base-Base interactions energy: -336.166
where: short stacking energy: -131.322
Base-Backbone interact. energy: -0.010
local terms energy: -142.901706
where:
bonds (distance) C4'-P energy: -24.580
bonds (distance) P-C4' energy: -27.975
flat angles C4'-P-C4' energy: -30.005
flat angles P-C4'-P energy: -16.044
tors. eta vs tors. theta energy: -44.298
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 96
Temperature: 1.350000
Total energy: -430.681556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.681556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.622646 (E_RNA)
where:
Base-Base interactions energy: -310.087
where: short stacking energy: -113.967
Base-Backbone interact. energy: -0.527
local terms energy: -121.008395
where:
bonds (distance) C4'-P energy: -20.439
bonds (distance) P-C4' energy: -28.096
flat angles C4'-P-C4' energy: -22.110
flat angles P-C4'-P energy: -20.500
tors. eta vs tors. theta energy: -29.864
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: 8
=====================================
Write number: 97
Temperature: 0.900000
Total energy: -546.948573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.948573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.675003 (E_RNA)
where:
Base-Base interactions energy: -381.420
where: short stacking energy: -150.793
Base-Backbone interact. energy: -0.044
local terms energy: -166.210837
where:
bonds (distance) C4'-P energy: -30.054
bonds (distance) P-C4' energy: -29.002
flat angles C4'-P-C4' energy: -32.097
flat angles P-C4'-P energy: -23.917
tors. eta vs tors. theta energy: -51.140
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: 9
=====================================
Write number: 97
Temperature: 0.950000
Total energy: -537.345455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.345455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.596829 (E_RNA)
where:
Base-Base interactions energy: -387.072
where: short stacking energy: -147.967
Base-Backbone interact. energy: -0.014
local terms energy: -150.510993
where:
bonds (distance) C4'-P energy: -28.229
bonds (distance) P-C4' energy: -21.142
flat angles C4'-P-C4' energy: -33.226
flat angles P-C4'-P energy: -20.211
tors. eta vs tors. theta energy: -47.704
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 97
Temperature: 1.000000
Total energy: -536.691964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.691964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.899728 (E_RNA)
where:
Base-Base interactions energy: -384.469
where: short stacking energy: -156.298
Base-Backbone interact. energy: -0.002
local terms energy: -152.428593
where:
bonds (distance) C4'-P energy: -25.032
bonds (distance) P-C4' energy: -20.382
flat angles C4'-P-C4' energy: -32.919
flat angles P-C4'-P energy: -27.442
tors. eta vs tors. theta energy: -46.655
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 97
Temperature: 1.050000
Total energy: -529.692849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.692849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.759509 (E_RNA)
where:
Base-Base interactions energy: -376.699
where: short stacking energy: -150.453
Base-Backbone interact. energy: 0.384
local terms energy: -153.540660
where:
bonds (distance) C4'-P energy: -25.909
bonds (distance) P-C4' energy: -22.223
flat angles C4'-P-C4' energy: -28.615
flat angles P-C4'-P energy: -28.273
tors. eta vs tors. theta energy: -48.521
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 97
Temperature: 1.100000
Total energy: -521.187998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.187998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.278685 (E_RNA)
where:
Base-Base interactions energy: -377.122
where: short stacking energy: -148.330
Base-Backbone interact. energy: -0.002
local terms energy: -144.155013
where:
bonds (distance) C4'-P energy: -21.718
bonds (distance) P-C4' energy: -19.816
flat angles C4'-P-C4' energy: -28.222
flat angles P-C4'-P energy: -24.463
tors. eta vs tors. theta energy: -49.935
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 97
Temperature: 1.150000
Total energy: -509.795556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.795556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.195207 (E_RNA)
where:
Base-Base interactions energy: -351.349
where: short stacking energy: -135.889
Base-Backbone interact. energy: -0.009
local terms energy: -158.837673
where:
bonds (distance) C4'-P energy: -28.475
bonds (distance) P-C4' energy: -31.234
flat angles C4'-P-C4' energy: -29.490
flat angles P-C4'-P energy: -21.382
tors. eta vs tors. theta energy: -48.257
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: 7, replica: 3
=====================================
Write number: 97
Temperature: 1.200000
Total energy: -489.087398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.087398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.759968 (E_RNA)
where:
Base-Base interactions energy: -347.604
where: short stacking energy: -134.615
Base-Backbone interact. energy: -0.004
local terms energy: -142.151546
where:
bonds (distance) C4'-P energy: -26.362
bonds (distance) P-C4' energy: -28.597
flat angles C4'-P-C4' energy: -23.922
flat angles P-C4'-P energy: -20.731
tors. eta vs tors. theta energy: -42.541
Dist. restrs. and SS energy: 0.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 97
Temperature: 1.250000
Total energy: -485.662406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.662406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.672831 (E_RNA)
where:
Base-Base interactions energy: -356.825
where: short stacking energy: -141.234
Base-Backbone interact. energy: -0.017
local terms energy: -129.831380
where:
bonds (distance) C4'-P energy: -21.760
bonds (distance) P-C4' energy: -24.428
flat angles C4'-P-C4' energy: -25.125
flat angles P-C4'-P energy: -12.300
tors. eta vs tors. theta energy: -46.218
Dist. restrs. and SS energy: 1.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 97
Temperature: 1.300000
Total energy: -474.087180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.087180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.651606 (E_RNA)
where:
Base-Base interactions energy: -336.991
where: short stacking energy: -123.243
Base-Backbone interact. energy: -0.006
local terms energy: -137.654616
where:
bonds (distance) C4'-P energy: -18.925
bonds (distance) P-C4' energy: -22.061
flat angles C4'-P-C4' energy: -33.135
flat angles P-C4'-P energy: -21.423
tors. eta vs tors. theta energy: -42.111
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 97
Temperature: 1.350000
Total energy: -424.000466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.000466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.048389 (E_RNA)
where:
Base-Base interactions energy: -307.138
where: short stacking energy: -107.009
Base-Backbone interact. energy: -1.143
local terms energy: -116.767223
where:
bonds (distance) C4'-P energy: -18.410
bonds (distance) P-C4' energy: -22.649
flat angles C4'-P-C4' energy: -21.396
flat angles P-C4'-P energy: -18.223
tors. eta vs tors. theta energy: -36.089
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: 9
=====================================
Write number: 98
Temperature: 0.900000
Total energy: -549.439313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.439313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.700154 (E_RNA)
where:
Base-Base interactions energy: -393.798
where: short stacking energy: -154.571
Base-Backbone interact. energy: -0.001
local terms energy: -155.901175
where:
bonds (distance) C4'-P energy: -23.020
bonds (distance) P-C4' energy: -28.467
flat angles C4'-P-C4' energy: -31.248
flat angles P-C4'-P energy: -24.195
tors. eta vs tors. theta energy: -48.971
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 98
Temperature: 0.950000
Total energy: -549.624173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.624173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.825265 (E_RNA)
where:
Base-Base interactions energy: -387.647
where: short stacking energy: -150.376
Base-Backbone interact. energy: -0.243
local terms energy: -161.935945
where:
bonds (distance) C4'-P energy: -31.810
bonds (distance) P-C4' energy: -33.029
flat angles C4'-P-C4' energy: -26.504
flat angles P-C4'-P energy: -24.907
tors. eta vs tors. theta energy: -45.686
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 98
Temperature: 1.000000
Total energy: -539.267279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.267279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.420584 (E_RNA)
where:
Base-Base interactions energy: -379.697
where: short stacking energy: -156.977
Base-Backbone interact. energy: -0.004
local terms energy: -159.719392
where:
bonds (distance) C4'-P energy: -29.580
bonds (distance) P-C4' energy: -24.946
flat angles C4'-P-C4' energy: -31.911
flat angles P-C4'-P energy: -22.037
tors. eta vs tors. theta energy: -51.246
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 98
Temperature: 1.050000
Total energy: -524.770069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.770069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.903787 (E_RNA)
where:
Base-Base interactions energy: -379.655
where: short stacking energy: -146.064
Base-Backbone interact. energy: -0.004
local terms energy: -145.244239
where:
bonds (distance) C4'-P energy: -23.030
bonds (distance) P-C4' energy: -28.539
flat angles C4'-P-C4' energy: -30.196
flat angles P-C4'-P energy: -18.998
tors. eta vs tors. theta energy: -44.481
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 98
Temperature: 1.100000
Total energy: -516.896922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.896922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.361140 (E_RNA)
where:
Base-Base interactions energy: -365.252
where: short stacking energy: -139.662
Base-Backbone interact. energy: -0.050
local terms energy: -152.059093
where:
bonds (distance) C4'-P energy: -27.269
bonds (distance) P-C4' energy: -27.997
flat angles C4'-P-C4' energy: -29.445
flat angles P-C4'-P energy: -22.872
tors. eta vs tors. theta energy: -44.476
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 98
Temperature: 1.150000
Total energy: -512.846418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.846418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.214738 (E_RNA)
where:
Base-Base interactions energy: -366.095
where: short stacking energy: -139.916
Base-Backbone interact. energy: -0.440
local terms energy: -146.679031
where:
bonds (distance) C4'-P energy: -22.835
bonds (distance) P-C4' energy: -24.996
flat angles C4'-P-C4' energy: -29.278
flat angles P-C4'-P energy: -21.230
tors. eta vs tors. theta energy: -48.341
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 98
Temperature: 1.200000
Total energy: -479.751021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.751021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.791444 (E_RNA)
where:
Base-Base interactions energy: -345.787
where: short stacking energy: -135.426
Base-Backbone interact. energy: -0.041
local terms energy: -134.963952
where:
bonds (distance) C4'-P energy: -21.863
bonds (distance) P-C4' energy: -26.855
flat angles C4'-P-C4' energy: -28.780
flat angles P-C4'-P energy: -15.346
tors. eta vs tors. theta energy: -42.119
Dist. restrs. and SS energy: 1.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 98
Temperature: 1.250000
Total energy: -460.060982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.060982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.613505 (E_RNA)
where:
Base-Base interactions energy: -330.940
where: short stacking energy: -123.790
Base-Backbone interact. energy: -0.627
local terms energy: -129.047101
where:
bonds (distance) C4'-P energy: -31.227
bonds (distance) P-C4' energy: -21.581
flat angles C4'-P-C4' energy: -20.169
flat angles P-C4'-P energy: -13.647
tors. eta vs tors. theta energy: -42.423
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 98
Temperature: 1.300000
Total energy: -462.484524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.484524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.218565 (E_RNA)
where:
Base-Base interactions energy: -339.722
where: short stacking energy: -131.084
Base-Backbone interact. energy: -0.039
local terms energy: -123.457716
where:
bonds (distance) C4'-P energy: -25.227
bonds (distance) P-C4' energy: -22.251
flat angles C4'-P-C4' energy: -18.534
flat angles P-C4'-P energy: -12.280
tors. eta vs tors. theta energy: -45.165
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: 10, replica: 7
=====================================
Write number: 98
Temperature: 1.350000
Total energy: -421.553017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.553017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.481260 (E_RNA)
where:
Base-Base interactions energy: -301.056
where: short stacking energy: -102.470
Base-Backbone interact. energy: -1.879
local terms energy: -122.545645
where:
bonds (distance) C4'-P energy: -17.472
bonds (distance) P-C4' energy: -25.182
flat angles C4'-P-C4' energy: -28.908
flat angles P-C4'-P energy: -16.760
tors. eta vs tors. theta energy: -34.222
Dist. restrs. and SS energy: 3.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 99
Temperature: 0.900000
Total energy: -546.021085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.021085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.241476 (E_RNA)
where:
Base-Base interactions energy: -380.900
where: short stacking energy: -153.393
Base-Backbone interact. energy: -0.002
local terms energy: -165.926428
where:
bonds (distance) C4'-P energy: -29.375
bonds (distance) P-C4' energy: -29.592
flat angles C4'-P-C4' energy: -29.839
flat angles P-C4'-P energy: -24.988
tors. eta vs tors. theta energy: -52.132
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 99
Temperature: 0.950000
Total energy: -546.656638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.656638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.738919 (E_RNA)
where:
Base-Base interactions energy: -387.225
where: short stacking energy: -152.485
Base-Backbone interact. energy: -0.044
local terms energy: -159.470569
where:
bonds (distance) C4'-P energy: -27.357
bonds (distance) P-C4' energy: -29.921
flat angles C4'-P-C4' energy: -31.859
flat angles P-C4'-P energy: -20.916
tors. eta vs tors. theta energy: -49.417
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 99
Temperature: 1.000000
Total energy: -536.828942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.828942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.076255 (E_RNA)
where:
Base-Base interactions energy: -383.495
where: short stacking energy: -146.969
Base-Backbone interact. energy: -0.007
local terms energy: -153.573572
where:
bonds (distance) C4'-P energy: -23.395
bonds (distance) P-C4' energy: -30.524
flat angles C4'-P-C4' energy: -29.277
flat angles P-C4'-P energy: -24.239
tors. eta vs tors. theta energy: -46.139
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 99
Temperature: 1.050000
Total energy: -515.436931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.436931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.791971 (E_RNA)
where:
Base-Base interactions energy: -362.984
where: short stacking energy: -137.336
Base-Backbone interact. energy: 0.717
local terms energy: -153.525623
where:
bonds (distance) C4'-P energy: -26.334
bonds (distance) P-C4' energy: -29.579
flat angles C4'-P-C4' energy: -32.877
flat angles P-C4'-P energy: -20.901
tors. eta vs tors. theta energy: -43.834
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 99
Temperature: 1.100000
Total energy: -501.383708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.383708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.565452 (E_RNA)
where:
Base-Base interactions energy: -369.115
where: short stacking energy: -148.831
Base-Backbone interact. energy: -0.085
local terms energy: -133.131842
where:
bonds (distance) C4'-P energy: -20.660
bonds (distance) P-C4' energy: -24.702
flat angles C4'-P-C4' energy: -27.049
flat angles P-C4'-P energy: -19.680
tors. eta vs tors. theta energy: -41.041
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 99
Temperature: 1.150000
Total energy: -500.841499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.841499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.429391 (E_RNA)
where:
Base-Base interactions energy: -355.570
where: short stacking energy: -139.733
Base-Backbone interact. energy: -0.008
local terms energy: -145.851127
where:
bonds (distance) C4'-P energy: -24.411
bonds (distance) P-C4' energy: -24.419
flat angles C4'-P-C4' energy: -30.074
flat angles P-C4'-P energy: -21.413
tors. eta vs tors. theta energy: -45.533
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: 7, replica: 2
=====================================
Write number: 99
Temperature: 1.200000
Total energy: -478.687872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.687872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.083451 (E_RNA)
where:
Base-Base interactions energy: -347.868
where: short stacking energy: -131.855
Base-Backbone interact. energy: -0.072
local terms energy: -131.449318
where:
bonds (distance) C4'-P energy: -19.615
bonds (distance) P-C4' energy: -27.737
flat angles C4'-P-C4' energy: -28.654
flat angles P-C4'-P energy: -14.939
tors. eta vs tors. theta energy: -40.504
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 99
Temperature: 1.250000
Total energy: -475.055062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.055062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.266681 (E_RNA)
where:
Base-Base interactions energy: -336.201
where: short stacking energy: -125.470
Base-Backbone interact. energy: -0.014
local terms energy: -139.051360
where:
bonds (distance) C4'-P energy: -20.136
bonds (distance) P-C4' energy: -25.567
flat angles C4'-P-C4' energy: -28.838
flat angles P-C4'-P energy: -19.409
tors. eta vs tors. theta energy: -45.101
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 99
Temperature: 1.300000
Total energy: -486.827134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.827134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.194536 (E_RNA)
where:
Base-Base interactions energy: -351.518
where: short stacking energy: -136.064
Base-Backbone interact. energy: -0.145
local terms energy: -135.745093
where:
bonds (distance) C4'-P energy: -30.783
bonds (distance) P-C4' energy: -17.316
flat angles C4'-P-C4' energy: -26.293
flat angles P-C4'-P energy: -16.085
tors. eta vs tors. theta energy: -45.269
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 99
Temperature: 1.350000
Total energy: -421.211109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.211109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.546343 (E_RNA)
where:
Base-Base interactions energy: -295.404
where: short stacking energy: -106.505
Base-Backbone interact. energy: 2.537
local terms energy: -129.679509
where:
bonds (distance) C4'-P energy: -28.446
bonds (distance) P-C4' energy: -23.652
flat angles C4'-P-C4' energy: -27.041
flat angles P-C4'-P energy: -16.855
tors. eta vs tors. theta energy: -33.685
Dist. restrs. and SS energy: 1.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 100
Temperature: 0.900000
Total energy: -552.118087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.118087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.350520 (E_RNA)
where:
Base-Base interactions energy: -385.116
where: short stacking energy: -158.894
Base-Backbone interact. energy: -0.051
local terms energy: -167.184005
where:
bonds (distance) C4'-P energy: -32.151
bonds (distance) P-C4' energy: -27.180
flat angles C4'-P-C4' energy: -33.197
flat angles P-C4'-P energy: -24.323
tors. eta vs tors. theta energy: -50.333
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 100
Temperature: 0.950000
Total energy: -539.196413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.196413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.675719 (E_RNA)
where:
Base-Base interactions energy: -384.810
where: short stacking energy: -153.946
Base-Backbone interact. energy: -0.024
local terms energy: -154.841279
where:
bonds (distance) C4'-P energy: -27.054
bonds (distance) P-C4' energy: -26.276
flat angles C4'-P-C4' energy: -30.235
flat angles P-C4'-P energy: -25.051
tors. eta vs tors. theta energy: -46.225
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 100
Temperature: 1.000000
Total energy: -534.374040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.374040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.747992 (E_RNA)
where:
Base-Base interactions energy: -384.786
where: short stacking energy: -150.180
Base-Backbone interact. energy: -0.029
local terms energy: -151.809361
where:
bonds (distance) C4'-P energy: -24.175
bonds (distance) P-C4' energy: -28.200
flat angles C4'-P-C4' energy: -32.769
flat angles P-C4'-P energy: -20.823
tors. eta vs tors. theta energy: -45.843
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.877 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 100
Temperature: 1.050000
Total energy: -525.596869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.596869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.726658 (E_RNA)
where:
Base-Base interactions energy: -372.506
where: short stacking energy: -143.932
Base-Backbone interact. energy: -0.136
local terms energy: -153.084341
where:
bonds (distance) C4'-P energy: -21.487
bonds (distance) P-C4' energy: -33.644
flat angles C4'-P-C4' energy: -31.359
flat angles P-C4'-P energy: -20.941
tors. eta vs tors. theta energy: -45.653
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 100
Temperature: 1.100000
Total energy: -510.781567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.781567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.618916 (E_RNA)
where:
Base-Base interactions energy: -357.827
where: short stacking energy: -140.800
Base-Backbone interact. energy: -0.048
local terms energy: -153.744343
where:
bonds (distance) C4'-P energy: -28.656
bonds (distance) P-C4' energy: -28.440
flat angles C4'-P-C4' energy: -28.579
flat angles P-C4'-P energy: -20.722
tors. eta vs tors. theta energy: -47.348
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: 3
=====================================
Write number: 100
Temperature: 1.150000
Total energy: -491.404808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.404808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.239571 (E_RNA)
where:
Base-Base interactions energy: -354.713
where: short stacking energy: -130.992
Base-Backbone interact. energy: -0.005
local terms energy: -137.521920
where:
bonds (distance) C4'-P energy: -16.143
bonds (distance) P-C4' energy: -32.409
flat angles C4'-P-C4' energy: -21.968
flat angles P-C4'-P energy: -21.022
tors. eta vs tors. theta energy: -45.979
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: 10
=====================================
Write number: 100
Temperature: 1.200000
Total energy: -503.116403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.116403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.963345 (E_RNA)
where:
Base-Base interactions energy: -363.181
where: short stacking energy: -142.553
Base-Backbone interact. energy: -0.016
local terms energy: -140.767184
where:
bonds (distance) C4'-P energy: -22.266
bonds (distance) P-C4' energy: -25.058
flat angles C4'-P-C4' energy: -26.557
flat angles P-C4'-P energy: -21.368
tors. eta vs tors. theta energy: -45.519
Dist. restrs. and SS energy: 0.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 100
Temperature: 1.250000
Total energy: -497.562349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.562349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.210527 (E_RNA)
where:
Base-Base interactions energy: -348.914
where: short stacking energy: -135.225
Base-Backbone interact. energy: -1.403
local terms energy: -147.896338
where:
bonds (distance) C4'-P energy: -22.415
bonds (distance) P-C4' energy: -29.692
flat angles C4'-P-C4' energy: -27.367
flat angles P-C4'-P energy: -21.256
tors. eta vs tors. theta energy: -47.166
Dist. restrs. and SS energy: 0.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 100
Temperature: 1.300000
Total energy: -417.437844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.437844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.545652 (E_RNA)
where:
Base-Base interactions energy: -312.910
where: short stacking energy: -99.848
Base-Backbone interact. energy: -0.755
local terms energy: -103.880755
where:
bonds (distance) C4'-P energy: -13.346
bonds (distance) P-C4' energy: -19.261
flat angles C4'-P-C4' energy: -20.314
flat angles P-C4'-P energy: -18.102
tors. eta vs tors. theta energy: -32.858
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 100
Temperature: 1.350000
Total energy: -464.814541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.814541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.312762 (E_RNA)
where:
Base-Base interactions energy: -341.165
where: short stacking energy: -126.783
Base-Backbone interact. energy: -0.005
local terms energy: -124.979323
where:
bonds (distance) C4'-P energy: -20.854
bonds (distance) P-C4' energy: -14.986
flat angles C4'-P-C4' energy: -25.774
flat angles P-C4'-P energy: -17.736
tors. eta vs tors. theta energy: -45.630
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 101
Temperature: 0.900000
Total energy: -538.806254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.806254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.097691 (E_RNA)
where:
Base-Base interactions energy: -383.207
where: short stacking energy: -150.010
Base-Backbone interact. energy: -0.007
local terms energy: -155.883512
where:
bonds (distance) C4'-P energy: -21.514
bonds (distance) P-C4' energy: -30.585
flat angles C4'-P-C4' energy: -30.326
flat angles P-C4'-P energy: -24.141
tors. eta vs tors. theta energy: -49.318
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 101
Temperature: 0.950000
Total energy: -544.356355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.356355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.657815 (E_RNA)
where:
Base-Base interactions energy: -381.490
where: short stacking energy: -146.960
Base-Backbone interact. energy: -0.001
local terms energy: -163.167007
where:
bonds (distance) C4'-P energy: -27.029
bonds (distance) P-C4' energy: -29.790
flat angles C4'-P-C4' energy: -32.807
flat angles P-C4'-P energy: -24.404
tors. eta vs tors. theta energy: -49.136
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 101
Temperature: 1.000000
Total energy: -533.224436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.224436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.590256 (E_RNA)
where:
Base-Base interactions energy: -378.494
where: short stacking energy: -148.695
Base-Backbone interact. energy: -0.001
local terms energy: -156.264451
where:
bonds (distance) C4'-P energy: -26.731
bonds (distance) P-C4' energy: -28.764
flat angles C4'-P-C4' energy: -30.644
flat angles P-C4'-P energy: -20.489
tors. eta vs tors. theta energy: -49.636
Dist. restrs. and SS energy: 1.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 101
Temperature: 1.050000
Total energy: -529.826565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.826565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.067014 (E_RNA)
where:
Base-Base interactions energy: -371.945
where: short stacking energy: -144.917
Base-Backbone interact. energy: -0.033
local terms energy: -158.116365
where:
bonds (distance) C4'-P energy: -21.324
bonds (distance) P-C4' energy: -32.665
flat angles C4'-P-C4' energy: -31.539
flat angles P-C4'-P energy: -26.339
tors. eta vs tors. theta energy: -46.250
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 101
Temperature: 1.100000
Total energy: -519.394357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.394357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.902968 (E_RNA)
where:
Base-Base interactions energy: -365.569
where: short stacking energy: -151.437
Base-Backbone interact. energy: -0.001
local terms energy: -154.333046
where:
bonds (distance) C4'-P energy: -21.148
bonds (distance) P-C4' energy: -28.871
flat angles C4'-P-C4' energy: -33.787
flat angles P-C4'-P energy: -19.586
tors. eta vs tors. theta energy: -50.940
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 101
Temperature: 1.150000
Total energy: -517.175496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.175496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.257697 (E_RNA)
where:
Base-Base interactions energy: -364.246
where: short stacking energy: -144.821
Base-Backbone interact. energy: -0.791
local terms energy: -153.220817
where:
bonds (distance) C4'-P energy: -24.778
bonds (distance) P-C4' energy: -29.655
flat angles C4'-P-C4' energy: -32.642
flat angles P-C4'-P energy: -18.457
tors. eta vs tors. theta energy: -47.689
Dist. restrs. and SS energy: 1.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 101
Temperature: 1.200000
Total energy: -494.396269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.396269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.652609 (E_RNA)
where:
Base-Base interactions energy: -351.903
where: short stacking energy: -135.664
Base-Backbone interact. energy: -0.008
local terms energy: -142.742170
where:
bonds (distance) C4'-P energy: -23.162
bonds (distance) P-C4' energy: -28.872
flat angles C4'-P-C4' energy: -29.532
flat angles P-C4'-P energy: -17.876
tors. eta vs tors. theta energy: -43.300
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 101
Temperature: 1.250000
Total energy: -415.812439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.812439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.820905 (E_RNA)
where:
Base-Base interactions energy: -292.934
where: short stacking energy: -105.002
Base-Backbone interact. energy: -0.465
local terms energy: -123.422220
where:
bonds (distance) C4'-P energy: -25.930
bonds (distance) P-C4' energy: -26.963
flat angles C4'-P-C4' energy: -26.054
flat angles P-C4'-P energy: -16.572
tors. eta vs tors. theta energy: -27.903
Dist. restrs. and SS energy: 1.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 101
Temperature: 1.300000
Total energy: -484.616088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.616088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.700647 (E_RNA)
where:
Base-Base interactions energy: -347.191
where: short stacking energy: -137.174
Base-Backbone interact. energy: -0.011
local terms energy: -138.498733
where:
bonds (distance) C4'-P energy: -23.800
bonds (distance) P-C4' energy: -19.230
flat angles C4'-P-C4' energy: -29.416
flat angles P-C4'-P energy: -21.593
tors. eta vs tors. theta energy: -44.460
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: 10, replica: 4
=====================================
Write number: 101
Temperature: 1.350000
Total energy: -466.715890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.715890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.614575 (E_RNA)
where:
Base-Base interactions energy: -336.449
where: short stacking energy: -130.331
Base-Backbone interact. energy: -0.041
local terms energy: -132.532928
where:
bonds (distance) C4'-P energy: -22.816
bonds (distance) P-C4' energy: -22.523
flat angles C4'-P-C4' energy: -28.948
flat angles P-C4'-P energy: -15.565
tors. eta vs tors. theta energy: -42.680
Dist. restrs. and SS energy: 1.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 102
Temperature: 0.900000
Total energy: -542.229116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.229116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.564650 (E_RNA)
where:
Base-Base interactions energy: -391.052
where: short stacking energy: -153.697
Base-Backbone interact. energy: -0.008
local terms energy: -151.530902
where:
bonds (distance) C4'-P energy: -22.483
bonds (distance) P-C4' energy: -30.409
flat angles C4'-P-C4' energy: -27.718
flat angles P-C4'-P energy: -23.877
tors. eta vs tors. theta energy: -47.043
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 102
Temperature: 0.950000
Total energy: -536.197154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.197154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.497361 (E_RNA)
where:
Base-Base interactions energy: -374.756
where: short stacking energy: -146.335
Base-Backbone interact. energy: -0.241
local terms energy: -161.500354
where:
bonds (distance) C4'-P energy: -25.101
bonds (distance) P-C4' energy: -32.505
flat angles C4'-P-C4' energy: -30.118
flat angles P-C4'-P energy: -25.581
tors. eta vs tors. theta energy: -48.196
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 102
Temperature: 1.000000
Total energy: -519.366322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.366322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.462815 (E_RNA)
where:
Base-Base interactions energy: -365.166
where: short stacking energy: -145.267
Base-Backbone interact. energy: -0.002
local terms energy: -154.294392
where:
bonds (distance) C4'-P energy: -26.364
bonds (distance) P-C4' energy: -30.110
flat angles C4'-P-C4' energy: -32.051
flat angles P-C4'-P energy: -23.011
tors. eta vs tors. theta energy: -42.759
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: 9
=====================================
Write number: 102
Temperature: 1.050000
Total energy: -516.579974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.579974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.148781 (E_RNA)
where:
Base-Base interactions energy: -358.663
where: short stacking energy: -137.813
Base-Backbone interact. energy: -0.097
local terms energy: -158.388728
where:
bonds (distance) C4'-P energy: -29.461
bonds (distance) P-C4' energy: -30.729
flat angles C4'-P-C4' energy: -30.110
flat angles P-C4'-P energy: -24.161
tors. eta vs tors. theta energy: -43.927
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 102
Temperature: 1.100000
Total energy: -515.575381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.575381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.067255 (E_RNA)
where:
Base-Base interactions energy: -362.974
where: short stacking energy: -140.329
Base-Backbone interact. energy: -0.024
local terms energy: -153.068661
where:
bonds (distance) C4'-P energy: -26.943
bonds (distance) P-C4' energy: -17.739
flat angles C4'-P-C4' energy: -33.211
flat angles P-C4'-P energy: -26.591
tors. eta vs tors. theta energy: -48.585
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 102
Temperature: 1.150000
Total energy: -511.270717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.270717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.092689 (E_RNA)
where:
Base-Base interactions energy: -363.197
where: short stacking energy: -148.027
Base-Backbone interact. energy: -0.005
local terms energy: -148.890562
where:
bonds (distance) C4'-P energy: -25.854
bonds (distance) P-C4' energy: -31.024
flat angles C4'-P-C4' energy: -25.534
flat angles P-C4'-P energy: -17.974
tors. eta vs tors. theta energy: -48.505
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: 7, replica: 3
=====================================
Write number: 102
Temperature: 1.200000
Total energy: -503.415542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.415542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.657703 (E_RNA)
where:
Base-Base interactions energy: -354.277
where: short stacking energy: -131.372
Base-Backbone interact. energy: -0.173
local terms energy: -149.207578
where:
bonds (distance) C4'-P energy: -25.752
bonds (distance) P-C4' energy: -27.248
flat angles C4'-P-C4' energy: -25.970
flat angles P-C4'-P energy: -23.557
tors. eta vs tors. theta energy: -46.681
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 102
Temperature: 1.250000
Total energy: -432.067049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.067049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.688749 (E_RNA)
where:
Base-Base interactions energy: -334.093
where: short stacking energy: -122.204
Base-Backbone interact. energy: 1.786
local terms energy: -103.381961
where:
bonds (distance) C4'-P energy: -15.771
bonds (distance) P-C4' energy: -10.958
flat angles C4'-P-C4' energy: -25.469
flat angles P-C4'-P energy: -18.614
tors. eta vs tors. theta energy: -32.569
Dist. restrs. and SS energy: 3.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 102
Temperature: 1.300000
Total energy: -476.892078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.892078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.524133 (E_RNA)
where:
Base-Base interactions energy: -337.888
where: short stacking energy: -131.176
Base-Backbone interact. energy: -0.011
local terms energy: -139.928995
where:
bonds (distance) C4'-P energy: -26.107
bonds (distance) P-C4' energy: -18.291
flat angles C4'-P-C4' energy: -33.053
flat angles P-C4'-P energy: -18.651
tors. eta vs tors. theta energy: -43.825
Dist. restrs. and SS energy: 0.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 102
Temperature: 1.350000
Total energy: -459.144056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.144056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.567397 (E_RNA)
where:
Base-Base interactions energy: -335.590
where: short stacking energy: -131.140
Base-Backbone interact. energy: -0.028
local terms energy: -123.949417
where:
bonds (distance) C4'-P energy: -14.610
bonds (distance) P-C4' energy: -18.797
flat angles C4'-P-C4' energy: -24.781
flat angles P-C4'-P energy: -20.593
tors. eta vs tors. theta energy: -45.169
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 103
Temperature: 0.900000
Total energy: -542.153644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.153644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.435232 (E_RNA)
where:
Base-Base interactions energy: -381.627
where: short stacking energy: -151.722
Base-Backbone interact. energy: -0.003
local terms energy: -160.805408
where:
bonds (distance) C4'-P energy: -27.513
bonds (distance) P-C4' energy: -31.767
flat angles C4'-P-C4' energy: -32.946
flat angles P-C4'-P energy: -23.312
tors. eta vs tors. theta energy: -45.268
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 103
Temperature: 0.950000
Total energy: -533.619555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.619555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.100448 (E_RNA)
where:
Base-Base interactions energy: -372.237
where: short stacking energy: -147.580
Base-Backbone interact. energy: -0.003
local terms energy: -161.860520
where:
bonds (distance) C4'-P energy: -28.426
bonds (distance) P-C4' energy: -28.640
flat angles C4'-P-C4' energy: -32.531
flat angles P-C4'-P energy: -24.866
tors. eta vs tors. theta energy: -47.397
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 103
Temperature: 1.000000
Total energy: -523.706601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.706601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.971085 (E_RNA)
where:
Base-Base interactions energy: -363.406
where: short stacking energy: -141.624
Base-Backbone interact. energy: -0.148
local terms energy: -160.417021
where:
bonds (distance) C4'-P energy: -33.182
bonds (distance) P-C4' energy: -27.429
flat angles C4'-P-C4' energy: -31.315
flat angles P-C4'-P energy: -22.519
tors. eta vs tors. theta energy: -45.971
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 103
Temperature: 1.050000
Total energy: -521.647193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.647193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.791148 (E_RNA)
where:
Base-Base interactions energy: -367.297
where: short stacking energy: -149.287
Base-Backbone interact. energy: -0.070
local terms energy: -154.423222
where:
bonds (distance) C4'-P energy: -25.448
bonds (distance) P-C4' energy: -28.892
flat angles C4'-P-C4' energy: -29.253
flat angles P-C4'-P energy: -22.696
tors. eta vs tors. theta energy: -48.135
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 103
Temperature: 1.100000
Total energy: -511.247843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.247843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.871117 (E_RNA)
where:
Base-Base interactions energy: -369.383
where: short stacking energy: -143.645
Base-Backbone interact. energy: -0.004
local terms energy: -142.484049
where:
bonds (distance) C4'-P energy: -26.144
bonds (distance) P-C4' energy: -29.545
flat angles C4'-P-C4' energy: -25.442
flat angles P-C4'-P energy: -19.244
tors. eta vs tors. theta energy: -42.108
Dist. restrs. and SS energy: 0.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 103
Temperature: 1.150000
Total energy: -518.035899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.035899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.195427 (E_RNA)
where:
Base-Base interactions energy: -367.435
where: short stacking energy: -134.465
Base-Backbone interact. energy: -0.013
local terms energy: -150.747076
where:
bonds (distance) C4'-P energy: -26.123
bonds (distance) P-C4' energy: -27.853
flat angles C4'-P-C4' energy: -29.912
flat angles P-C4'-P energy: -19.872
tors. eta vs tors. theta energy: -46.987
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 103
Temperature: 1.200000
Total energy: -503.435167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.435167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.065184 (E_RNA)
where:
Base-Base interactions energy: -364.577
where: short stacking energy: -145.577
Base-Backbone interact. energy: 0.232
local terms energy: -139.720998
where:
bonds (distance) C4'-P energy: -23.699
bonds (distance) P-C4' energy: -23.363
flat angles C4'-P-C4' energy: -28.038
flat angles P-C4'-P energy: -18.677
tors. eta vs tors. theta energy: -45.944
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: 8, replica: 4
=====================================
Write number: 103
Temperature: 1.250000
Total energy: -483.989724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.989724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.856714 (E_RNA)
where:
Base-Base interactions energy: -349.505
where: short stacking energy: -137.239
Base-Backbone interact. energy: -0.321
local terms energy: -136.036185
where:
bonds (distance) C4'-P energy: -21.898
bonds (distance) P-C4' energy: -29.131
flat angles C4'-P-C4' energy: -28.189
flat angles P-C4'-P energy: -11.034
tors. eta vs tors. theta energy: -45.785
Dist. restrs. and SS energy: 0.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.006 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 103
Temperature: 1.300000
Total energy: -443.556615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.556615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.884495 (E_RNA)
where:
Base-Base interactions energy: -324.571
where: short stacking energy: -115.991
Base-Backbone interact. energy: 2.474
local terms energy: -122.787236
where:
bonds (distance) C4'-P energy: -28.083
bonds (distance) P-C4' energy: -19.369
flat angles C4'-P-C4' energy: -27.601
flat angles P-C4'-P energy: -13.711
tors. eta vs tors. theta energy: -34.023
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: 10, replica: 2
=====================================
Write number: 103
Temperature: 1.350000
Total energy: -470.073830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.073830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.463606 (E_RNA)
where:
Base-Base interactions energy: -341.326
where: short stacking energy: -125.380
Base-Backbone interact. energy: 0.891
local terms energy: -130.028708
where:
bonds (distance) C4'-P energy: -24.690
bonds (distance) P-C4' energy: -19.204
flat angles C4'-P-C4' energy: -28.893
flat angles P-C4'-P energy: -14.690
tors. eta vs tors. theta energy: -42.552
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 104
Temperature: 0.900000
Total energy: -558.963329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.963329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.526930 (E_RNA)
where:
Base-Base interactions energy: -386.453
where: short stacking energy: -149.602
Base-Backbone interact. energy: -0.009
local terms energy: -173.064436
where:
bonds (distance) C4'-P energy: -29.592
bonds (distance) P-C4' energy: -31.276
flat angles C4'-P-C4' energy: -33.356
flat angles P-C4'-P energy: -28.683
tors. eta vs tors. theta energy: -50.158
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 104
Temperature: 0.950000
Total energy: -527.301634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.301634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.076554 (E_RNA)
where:
Base-Base interactions energy: -366.309
where: short stacking energy: -142.316
Base-Backbone interact. energy: -0.521
local terms energy: -161.246142
where:
bonds (distance) C4'-P energy: -28.065
bonds (distance) P-C4' energy: -34.167
flat angles C4'-P-C4' energy: -30.992
flat angles P-C4'-P energy: -23.068
tors. eta vs tors. theta energy: -44.954
Dist. restrs. and SS energy: 0.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 104
Temperature: 1.000000
Total energy: -529.726290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.726290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.847032 (E_RNA)
where:
Base-Base interactions energy: -379.090
where: short stacking energy: -145.007
Base-Backbone interact. energy: -0.001
local terms energy: -151.138160
where:
bonds (distance) C4'-P energy: -26.676
bonds (distance) P-C4' energy: -25.260
flat angles C4'-P-C4' energy: -30.786
flat angles P-C4'-P energy: -19.026
tors. eta vs tors. theta energy: -49.390
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 104
Temperature: 1.050000
Total energy: -529.870282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.870282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.891057 (E_RNA)
where:
Base-Base interactions energy: -377.914
where: short stacking energy: -142.759
Base-Backbone interact. energy: -0.020
local terms energy: -152.957952
where:
bonds (distance) C4'-P energy: -24.600
bonds (distance) P-C4' energy: -30.032
flat angles C4'-P-C4' energy: -30.577
flat angles P-C4'-P energy: -18.917
tors. eta vs tors. theta energy: -48.832
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: 9
=====================================
Write number: 104
Temperature: 1.100000
Total energy: -517.425004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.425004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.076650 (E_RNA)
where:
Base-Base interactions energy: -363.696
where: short stacking energy: -137.584
Base-Backbone interact. energy: -0.009
local terms energy: -154.372424
where:
bonds (distance) C4'-P energy: -23.854
bonds (distance) P-C4' energy: -27.615
flat angles C4'-P-C4' energy: -31.591
flat angles P-C4'-P energy: -24.250
tors. eta vs tors. theta energy: -47.061
Dist. restrs. and SS energy: 0.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 104
Temperature: 1.150000
Total energy: -511.823626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.823626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.926796 (E_RNA)
where:
Base-Base interactions energy: -366.021
where: short stacking energy: -147.200
Base-Backbone interact. energy: -0.162
local terms energy: -145.744018
where:
bonds (distance) C4'-P energy: -22.794
bonds (distance) P-C4' energy: -22.313
flat angles C4'-P-C4' energy: -28.093
flat angles P-C4'-P energy: -25.798
tors. eta vs tors. theta energy: -46.746
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 104
Temperature: 1.200000
Total energy: -499.416063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.416063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.936672 (E_RNA)
where:
Base-Base interactions energy: -363.996
where: short stacking energy: -141.776
Base-Backbone interact. energy: -0.007
local terms energy: -137.808064
where:
bonds (distance) C4'-P energy: -17.721
bonds (distance) P-C4' energy: -23.726
flat angles C4'-P-C4' energy: -30.147
flat angles P-C4'-P energy: -21.177
tors. eta vs tors. theta energy: -45.038
Dist. restrs. and SS energy: 0.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.874 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 104
Temperature: 1.250000
Total energy: -493.660096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.660096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.360413 (E_RNA)
where:
Base-Base interactions energy: -362.084
where: short stacking energy: -142.779
Base-Backbone interact. energy: 0.097
local terms energy: -132.372973
where:
bonds (distance) C4'-P energy: -23.868
bonds (distance) P-C4' energy: -16.962
flat angles C4'-P-C4' energy: -29.578
flat angles P-C4'-P energy: -15.205
tors. eta vs tors. theta energy: -46.760
Dist. restrs. and SS energy: 0.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 104
Temperature: 1.300000
Total energy: -482.843574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.843574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.098338 (E_RNA)
where:
Base-Base interactions energy: -350.927
where: short stacking energy: -136.740
Base-Backbone interact. energy: -0.267
local terms energy: -132.903724
where:
bonds (distance) C4'-P energy: -7.440
bonds (distance) P-C4' energy: -29.575
flat angles C4'-P-C4' energy: -31.961
flat angles P-C4'-P energy: -19.182
tors. eta vs tors. theta energy: -44.745
Dist. restrs. and SS energy: 1.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 104
Temperature: 1.350000
Total energy: -427.225175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.225175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.036729 (E_RNA)
where:
Base-Base interactions energy: -310.565
where: short stacking energy: -112.805
Base-Backbone interact. energy: -0.866
local terms energy: -116.605875
where:
bonds (distance) C4'-P energy: -14.686
bonds (distance) P-C4' energy: -22.052
flat angles C4'-P-C4' energy: -26.596
flat angles P-C4'-P energy: -19.531
tors. eta vs tors. theta energy: -33.742
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: 1, replica: 8
=====================================
Write number: 105
Temperature: 0.900000
Total energy: -556.057420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.057420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.274641 (E_RNA)
where:
Base-Base interactions energy: -388.384
where: short stacking energy: -155.823
Base-Backbone interact. energy: -0.008
local terms energy: -167.883212
where:
bonds (distance) C4'-P energy: -30.653
bonds (distance) P-C4' energy: -33.377
flat angles C4'-P-C4' energy: -30.798
flat angles P-C4'-P energy: -26.499
tors. eta vs tors. theta energy: -46.558
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 105
Temperature: 0.950000
Total energy: -534.597134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.597134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.725215 (E_RNA)
where:
Base-Base interactions energy: -384.740
where: short stacking energy: -154.551
Base-Backbone interact. energy: -0.011
local terms energy: -149.974519
where:
bonds (distance) C4'-P energy: -20.627
bonds (distance) P-C4' energy: -23.988
flat angles C4'-P-C4' energy: -30.474
flat angles P-C4'-P energy: -24.746
tors. eta vs tors. theta energy: -50.140
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: 105
Temperature: 1.000000
Total energy: -520.001771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.001771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.094505 (E_RNA)
where:
Base-Base interactions energy: -376.358
where: short stacking energy: -148.195
Base-Backbone interact. energy: -0.007
local terms energy: -144.590653
where:
bonds (distance) C4'-P energy: -20.232
bonds (distance) P-C4' energy: -31.404
flat angles C4'-P-C4' energy: -28.867
flat angles P-C4'-P energy: -20.697
tors. eta vs tors. theta energy: -43.390
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.861 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 105
Temperature: 1.050000
Total energy: -526.312712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.312712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.623581 (E_RNA)
where:
Base-Base interactions energy: -371.053
where: short stacking energy: -145.936
Base-Backbone interact. energy: -0.273
local terms energy: -155.297390
where:
bonds (distance) C4'-P energy: -29.683
bonds (distance) P-C4' energy: -26.542
flat angles C4'-P-C4' energy: -29.933
flat angles P-C4'-P energy: -21.763
tors. eta vs tors. theta energy: -47.376
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 105
Temperature: 1.100000
Total energy: -513.491947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.491947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.317065 (E_RNA)
where:
Base-Base interactions energy: -367.773
where: short stacking energy: -141.637
Base-Backbone interact. energy: -0.584
local terms energy: -145.959678
where:
bonds (distance) C4'-P energy: -24.180
bonds (distance) P-C4' energy: -16.333
flat angles C4'-P-C4' energy: -32.915
flat angles P-C4'-P energy: -22.093
tors. eta vs tors. theta energy: -50.438
Dist. restrs. and SS energy: 0.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 105
Temperature: 1.150000
Total energy: -501.687250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.687250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.748026 (E_RNA)
where:
Base-Base interactions energy: -359.788
where: short stacking energy: -133.561
Base-Backbone interact. energy: 0.599
local terms energy: -143.566701
where:
bonds (distance) C4'-P energy: -21.080
bonds (distance) P-C4' energy: -26.897
flat angles C4'-P-C4' energy: -31.227
flat angles P-C4'-P energy: -20.046
tors. eta vs tors. theta energy: -44.317
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.008 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 105
Temperature: 1.200000
Total energy: -489.780888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.780888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.457602 (E_RNA)
where:
Base-Base interactions energy: -346.418
where: short stacking energy: -133.868
Base-Backbone interact. energy: -0.119
local terms energy: -143.919887
where:
bonds (distance) C4'-P energy: -24.385
bonds (distance) P-C4' energy: -27.867
flat angles C4'-P-C4' energy: -29.149
flat angles P-C4'-P energy: -17.948
tors. eta vs tors. theta energy: -44.571
Dist. restrs. and SS energy: 0.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 105
Temperature: 1.250000
Total energy: -498.834688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.834688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.369146 (E_RNA)
where:
Base-Base interactions energy: -355.997
where: short stacking energy: -136.424
Base-Backbone interact. energy: -0.092
local terms energy: -143.279753
where:
bonds (distance) C4'-P energy: -25.241
bonds (distance) P-C4' energy: -21.755
flat angles C4'-P-C4' energy: -27.629
flat angles P-C4'-P energy: -25.243
tors. eta vs tors. theta energy: -43.410
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: 9, replica: 2
=====================================
Write number: 105
Temperature: 1.300000
Total energy: -487.996214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.996214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.118493 (E_RNA)
where:
Base-Base interactions energy: -353.639
where: short stacking energy: -131.138
Base-Backbone interact. energy: -0.009
local terms energy: -134.470366
where:
bonds (distance) C4'-P energy: -24.985
bonds (distance) P-C4' energy: -22.196
flat angles C4'-P-C4' energy: -27.035
flat angles P-C4'-P energy: -13.364
tors. eta vs tors. theta energy: -46.890
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 105
Temperature: 1.350000
Total energy: -432.716104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.716104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.883171 (E_RNA)
where:
Base-Base interactions energy: -316.324
where: short stacking energy: -118.535
Base-Backbone interact. energy: -1.685
local terms energy: -115.873869
where:
bonds (distance) C4'-P energy: -24.458
bonds (distance) P-C4' energy: -21.686
flat angles C4'-P-C4' energy: -19.855
flat angles P-C4'-P energy: -16.222
tors. eta vs tors. theta energy: -33.653
Dist. restrs. and SS energy: 1.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 106
Temperature: 0.900000
Total energy: -557.114128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.114128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.233144 (E_RNA)
where:
Base-Base interactions energy: -388.407
where: short stacking energy: -156.581
Base-Backbone interact. energy: -0.124
local terms energy: -168.702488
where:
bonds (distance) C4'-P energy: -29.800
bonds (distance) P-C4' energy: -32.019
flat angles C4'-P-C4' energy: -29.776
flat angles P-C4'-P energy: -25.746
tors. eta vs tors. theta energy: -51.361
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 106
Temperature: 0.950000
Total energy: -532.963661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.963661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.870544 (E_RNA)
where:
Base-Base interactions energy: -381.866
where: short stacking energy: -153.359
Base-Backbone interact. energy: -0.010
local terms energy: -152.128358
where:
bonds (distance) C4'-P energy: -28.133
bonds (distance) P-C4' energy: -23.047
flat angles C4'-P-C4' energy: -29.099
flat angles P-C4'-P energy: -27.085
tors. eta vs tors. theta energy: -44.763
Dist. restrs. and SS energy: 0.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 106
Temperature: 1.000000
Total energy: -511.908644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.908644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.078693 (E_RNA)
where:
Base-Base interactions energy: -370.527
where: short stacking energy: -142.673
Base-Backbone interact. energy: -0.093
local terms energy: -141.795962
where:
bonds (distance) C4'-P energy: -13.597
bonds (distance) P-C4' energy: -26.677
flat angles C4'-P-C4' energy: -34.524
flat angles P-C4'-P energy: -23.850
tors. eta vs tors. theta energy: -43.148
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 106
Temperature: 1.050000
Total energy: -518.979815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.979815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.152965 (E_RNA)
where:
Base-Base interactions energy: -377.915
where: short stacking energy: -152.310
Base-Backbone interact. energy: -0.019
local terms energy: -141.219024
where:
bonds (distance) C4'-P energy: -22.385
bonds (distance) P-C4' energy: -19.130
flat angles C4'-P-C4' energy: -31.911
flat angles P-C4'-P energy: -17.920
tors. eta vs tors. theta energy: -49.872
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 106
Temperature: 1.100000
Total energy: -514.080104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.080104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.456212 (E_RNA)
where:
Base-Base interactions energy: -370.725
where: short stacking energy: -142.441
Base-Backbone interact. energy: -0.010
local terms energy: -143.721504
where:
bonds (distance) C4'-P energy: -28.678
bonds (distance) P-C4' energy: -25.523
flat angles C4'-P-C4' energy: -26.071
flat angles P-C4'-P energy: -17.131
tors. eta vs tors. theta energy: -46.318
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 106
Temperature: 1.150000
Total energy: -489.142994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.142994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.103832 (E_RNA)
where:
Base-Base interactions energy: -355.191
where: short stacking energy: -137.311
Base-Backbone interact. energy: -0.023
local terms energy: -134.935015
where:
bonds (distance) C4'-P energy: -18.336
bonds (distance) P-C4' energy: -25.373
flat angles C4'-P-C4' energy: -23.816
flat angles P-C4'-P energy: -24.597
tors. eta vs tors. theta energy: -42.813
Dist. restrs. and SS energy: 0.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 106
Temperature: 1.200000
Total energy: -503.234939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.234939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.527302 (E_RNA)
where:
Base-Base interactions energy: -360.667
where: short stacking energy: -136.710
Base-Backbone interact. energy: -0.002
local terms energy: -142.857340
where:
bonds (distance) C4'-P energy: -17.294
bonds (distance) P-C4' energy: -26.413
flat angles C4'-P-C4' energy: -29.997
flat angles P-C4'-P energy: -22.065
tors. eta vs tors. theta energy: -47.088
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 106
Temperature: 1.250000
Total energy: -483.080464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.080464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.129159 (E_RNA)
where:
Base-Base interactions energy: -351.381
where: short stacking energy: -137.000
Base-Backbone interact. energy: -0.214
local terms energy: -132.534319
where:
bonds (distance) C4'-P energy: -17.338
bonds (distance) P-C4' energy: -25.840
flat angles C4'-P-C4' energy: -27.046
flat angles P-C4'-P energy: -19.252
tors. eta vs tors. theta energy: -43.058
Dist. restrs. and SS energy: 1.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 106
Temperature: 1.300000
Total energy: -494.822502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.822502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.917965 (E_RNA)
where:
Base-Base interactions energy: -357.387
where: short stacking energy: -145.079
Base-Backbone interact. energy: -0.007
local terms energy: -138.573146
where:
bonds (distance) C4'-P energy: -24.456
bonds (distance) P-C4' energy: -24.497
flat angles C4'-P-C4' energy: -22.610
flat angles P-C4'-P energy: -20.449
tors. eta vs tors. theta energy: -46.561
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.050 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 106
Temperature: 1.350000
Total energy: -414.342474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.342474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.508207 (E_RNA)
where:
Base-Base interactions energy: -311.186
where: short stacking energy: -123.347
Base-Backbone interact. energy: 0.095
local terms energy: -110.252464
where:
bonds (distance) C4'-P energy: -17.374
bonds (distance) P-C4' energy: -20.790
flat angles C4'-P-C4' energy: -15.359
flat angles P-C4'-P energy: -17.472
tors. eta vs tors. theta energy: -39.258
Dist. restrs. and SS energy: 3.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.836 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 107
Temperature: 0.900000
Total energy: -551.545499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.545499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.622134 (E_RNA)
where:
Base-Base interactions energy: -388.635
where: short stacking energy: -151.879
Base-Backbone interact. energy: -0.003
local terms energy: -162.984426
where:
bonds (distance) C4'-P energy: -31.456
bonds (distance) P-C4' energy: -27.902
flat angles C4'-P-C4' energy: -30.353
flat angles P-C4'-P energy: -24.554
tors. eta vs tors. theta energy: -48.720
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 107
Temperature: 0.950000
Total energy: -526.901775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.901775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.164681 (E_RNA)
where:
Base-Base interactions energy: -371.536
where: short stacking energy: -147.206
Base-Backbone interact. energy: -0.002
local terms energy: -156.141063
where:
bonds (distance) C4'-P energy: -28.546
bonds (distance) P-C4' energy: -28.148
flat angles C4'-P-C4' energy: -31.956
flat angles P-C4'-P energy: -22.425
tors. eta vs tors. theta energy: -45.066
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 107
Temperature: 1.000000
Total energy: -527.046790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.046790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.283652 (E_RNA)
where:
Base-Base interactions energy: -376.056
where: short stacking energy: -145.285
Base-Backbone interact. energy: -0.212
local terms energy: -151.016223
where:
bonds (distance) C4'-P energy: -25.162
bonds (distance) P-C4' energy: -29.562
flat angles C4'-P-C4' energy: -26.740
flat angles P-C4'-P energy: -22.948
tors. eta vs tors. theta energy: -46.604
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 107
Temperature: 1.050000
Total energy: -522.508943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.508943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.250224 (E_RNA)
where:
Base-Base interactions energy: -361.183
where: short stacking energy: -145.039
Base-Backbone interact. energy: -0.003
local terms energy: -162.064800
where:
bonds (distance) C4'-P energy: -27.242
bonds (distance) P-C4' energy: -30.750
flat angles C4'-P-C4' energy: -32.559
flat angles P-C4'-P energy: -24.459
tors. eta vs tors. theta energy: -47.054
Dist. restrs. and SS energy: 0.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 107
Temperature: 1.100000
Total energy: -507.152952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.152952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.902864 (E_RNA)
where:
Base-Base interactions energy: -357.463
where: short stacking energy: -146.945
Base-Backbone interact. energy: -0.002
local terms energy: -151.574579
where:
bonds (distance) C4'-P energy: -12.595
bonds (distance) P-C4' energy: -31.345
flat angles C4'-P-C4' energy: -30.542
flat angles P-C4'-P energy: -27.082
tors. eta vs tors. theta energy: -50.010
Dist. restrs. and SS energy: 0.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.137 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 107
Temperature: 1.150000
Total energy: -499.080223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.080223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.342038 (E_RNA)
where:
Base-Base interactions energy: -358.632
where: short stacking energy: -137.895
Base-Backbone interact. energy: -0.019
local terms energy: -140.691250
where:
bonds (distance) C4'-P energy: -26.869
bonds (distance) P-C4' energy: -29.851
flat angles C4'-P-C4' energy: -20.893
flat angles P-C4'-P energy: -17.371
tors. eta vs tors. theta energy: -45.708
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 107
Temperature: 1.200000
Total energy: -489.696633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.696633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.174964 (E_RNA)
where:
Base-Base interactions energy: -353.838
where: short stacking energy: -138.764
Base-Backbone interact. energy: -0.184
local terms energy: -136.170388
where:
bonds (distance) C4'-P energy: -25.741
bonds (distance) P-C4' energy: -15.472
flat angles C4'-P-C4' energy: -33.368
flat angles P-C4'-P energy: -16.040
tors. eta vs tors. theta energy: -45.550
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 107
Temperature: 1.250000
Total energy: -495.386657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.386657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.735703 (E_RNA)
where:
Base-Base interactions energy: -357.369
where: short stacking energy: -132.943
Base-Backbone interact. energy: 0.600
local terms energy: -139.144221
where:
bonds (distance) C4'-P energy: -16.666
bonds (distance) P-C4' energy: -31.059
flat angles C4'-P-C4' energy: -29.122
flat angles P-C4'-P energy: -20.471
tors. eta vs tors. theta energy: -41.826
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 107
Temperature: 1.300000
Total energy: -476.156745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.156745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.339248 (E_RNA)
where:
Base-Base interactions energy: -343.415
where: short stacking energy: -128.130
Base-Backbone interact. energy: -0.156
local terms energy: -132.768170
where:
bonds (distance) C4'-P energy: -20.152
bonds (distance) P-C4' energy: -18.623
flat angles C4'-P-C4' energy: -34.319
flat angles P-C4'-P energy: -15.652
tors. eta vs tors. theta energy: -44.022
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 107
Temperature: 1.350000
Total energy: -416.255851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.255851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.166729 (E_RNA)
where:
Base-Base interactions energy: -302.694
where: short stacking energy: -101.942
Base-Backbone interact. energy: -1.274
local terms energy: -114.325010
where:
bonds (distance) C4'-P energy: -27.442
bonds (distance) P-C4' energy: -19.177
flat angles C4'-P-C4' energy: -24.813
flat angles P-C4'-P energy: -11.225
tors. eta vs tors. theta energy: -31.668
Dist. restrs. and SS energy: 0.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.126 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 108
Temperature: 0.900000
Total energy: -552.456628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.456628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.728710 (E_RNA)
where:
Base-Base interactions energy: -395.729
where: short stacking energy: -159.178
Base-Backbone interact. energy: -0.001
local terms energy: -156.998628
where:
bonds (distance) C4'-P energy: -20.848
bonds (distance) P-C4' energy: -23.953
flat angles C4'-P-C4' energy: -34.089
flat angles P-C4'-P energy: -27.054
tors. eta vs tors. theta energy: -51.056
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 108
Temperature: 0.950000
Total energy: -538.601650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.601650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.906597 (E_RNA)
where:
Base-Base interactions energy: -383.683
where: short stacking energy: -142.674
Base-Backbone interact. energy: -0.002
local terms energy: -155.587798
where:
bonds (distance) C4'-P energy: -29.368
bonds (distance) P-C4' energy: -22.238
flat angles C4'-P-C4' energy: -30.276
flat angles P-C4'-P energy: -27.317
tors. eta vs tors. theta energy: -46.389
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 108
Temperature: 1.000000
Total energy: -519.800259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.800259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.085855 (E_RNA)
where:
Base-Base interactions energy: -371.652
where: short stacking energy: -143.914
Base-Backbone interact. energy: -0.003
local terms energy: -149.430779
where:
bonds (distance) C4'-P energy: -23.313
bonds (distance) P-C4' energy: -23.175
flat angles C4'-P-C4' energy: -35.357
flat angles P-C4'-P energy: -24.326
tors. eta vs tors. theta energy: -43.259
Dist. restrs. and SS energy: 1.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 108
Temperature: 1.050000
Total energy: -517.108107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.108107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.340115 (E_RNA)
where:
Base-Base interactions energy: -372.277
where: short stacking energy: -148.541
Base-Backbone interact. energy: -0.060
local terms energy: -145.003113
where:
bonds (distance) C4'-P energy: -26.671
bonds (distance) P-C4' energy: -28.453
flat angles C4'-P-C4' energy: -30.351
flat angles P-C4'-P energy: -12.956
tors. eta vs tors. theta energy: -46.572
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 108
Temperature: 1.100000
Total energy: -509.868455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.868455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.084428 (E_RNA)
where:
Base-Base interactions energy: -372.958
where: short stacking energy: -144.116
Base-Backbone interact. energy: -0.007
local terms energy: -138.061070
where:
bonds (distance) C4'-P energy: -20.308
bonds (distance) P-C4' energy: -24.026
flat angles C4'-P-C4' energy: -31.752
flat angles P-C4'-P energy: -16.671
tors. eta vs tors. theta energy: -45.304
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.942 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 108
Temperature: 1.150000
Total energy: -500.670664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.670664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.319637 (E_RNA)
where:
Base-Base interactions energy: -352.751
where: short stacking energy: -141.668
Base-Backbone interact. energy: -0.082
local terms energy: -148.486342
where:
bonds (distance) C4'-P energy: -30.231
bonds (distance) P-C4' energy: -25.377
flat angles C4'-P-C4' energy: -27.703
flat angles P-C4'-P energy: -20.739
tors. eta vs tors. theta energy: -44.436
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: 2
=====================================
Write number: 108
Temperature: 1.200000
Total energy: -488.611844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.611844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.311778 (E_RNA)
where:
Base-Base interactions energy: -352.213
where: short stacking energy: -139.629
Base-Backbone interact. energy: 0.229
local terms energy: -140.184178
where:
bonds (distance) C4'-P energy: -23.009
bonds (distance) P-C4' energy: -20.247
flat angles C4'-P-C4' energy: -31.620
flat angles P-C4'-P energy: -20.690
tors. eta vs tors. theta energy: -44.618
Dist. restrs. and SS energy: 0.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.857 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 108
Temperature: 1.250000
Total energy: -485.311184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.311184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.639967 (E_RNA)
where:
Base-Base interactions energy: -353.466
where: short stacking energy: -133.471
Base-Backbone interact. energy: 0.062
local terms energy: -136.443346
where:
bonds (distance) C4'-P energy: -21.965
bonds (distance) P-C4' energy: -18.754
flat angles C4'-P-C4' energy: -32.262
flat angles P-C4'-P energy: -19.572
tors. eta vs tors. theta energy: -43.891
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.207 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 108
Temperature: 1.300000
Total energy: -476.847552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.847552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.682506 (E_RNA)
where:
Base-Base interactions energy: -352.146
where: short stacking energy: -138.032
Base-Backbone interact. energy: -0.004
local terms energy: -125.532658
where:
bonds (distance) C4'-P energy: -18.038
bonds (distance) P-C4' energy: -24.569
flat angles C4'-P-C4' energy: -16.590
flat angles P-C4'-P energy: -23.320
tors. eta vs tors. theta energy: -43.015
Dist. restrs. and SS energy: 0.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 108
Temperature: 1.350000
Total energy: -439.393632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.393632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.808268 (E_RNA)
where:
Base-Base interactions energy: -315.071
where: short stacking energy: -106.132
Base-Backbone interact. energy: 0.738
local terms energy: -126.474867
where:
bonds (distance) C4'-P energy: -21.545
bonds (distance) P-C4' energy: -22.562
flat angles C4'-P-C4' energy: -29.783
flat angles P-C4'-P energy: -21.173
tors. eta vs tors. theta energy: -31.413
Dist. restrs. and SS energy: 1.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 109
Temperature: 0.900000
Total energy: -539.689570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.689570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.568924 (E_RNA)
where:
Base-Base interactions energy: -383.134
where: short stacking energy: -148.927
Base-Backbone interact. energy: -0.001
local terms energy: -158.562585
where:
bonds (distance) C4'-P energy: -28.152
bonds (distance) P-C4' energy: -27.043
flat angles C4'-P-C4' energy: -27.622
flat angles P-C4'-P energy: -26.878
tors. eta vs tors. theta energy: -48.868
Dist. restrs. and SS energy: 0.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.128 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 109
Temperature: 0.950000
Total energy: -543.466966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.466966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.668207 (E_RNA)
where:
Base-Base interactions energy: -386.519
where: short stacking energy: -153.225
Base-Backbone interact. energy: -0.232
local terms energy: -156.916485
where:
bonds (distance) C4'-P energy: -28.434
bonds (distance) P-C4' energy: -20.527
flat angles C4'-P-C4' energy: -32.193
flat angles P-C4'-P energy: -26.763
tors. eta vs tors. theta energy: -48.999
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 109
Temperature: 1.000000
Total energy: -521.052652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.052652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.687457 (E_RNA)
where:
Base-Base interactions energy: -377.839
where: short stacking energy: -146.072
Base-Backbone interact. energy: -0.026
local terms energy: -143.822571
where:
bonds (distance) C4'-P energy: -28.151
bonds (distance) P-C4' energy: -22.132
flat angles C4'-P-C4' energy: -30.125
flat angles P-C4'-P energy: -18.235
tors. eta vs tors. theta energy: -45.179
Dist. restrs. and SS energy: 0.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 109
Temperature: 1.050000
Total energy: -526.393251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.393251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.535956 (E_RNA)
where:
Base-Base interactions energy: -377.309
where: short stacking energy: -154.626
Base-Backbone interact. energy: -0.001
local terms energy: -150.177851
where:
bonds (distance) C4'-P energy: -26.578
bonds (distance) P-C4' energy: -27.352
flat angles C4'-P-C4' energy: -27.448
flat angles P-C4'-P energy: -20.707
tors. eta vs tors. theta energy: -48.093
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.952 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 109
Temperature: 1.100000
Total energy: -523.232391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.232391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.514715 (E_RNA)
where:
Base-Base interactions energy: -365.313
where: short stacking energy: -146.577
Base-Backbone interact. energy: -0.248
local terms energy: -157.954169
where:
bonds (distance) C4'-P energy: -28.570
bonds (distance) P-C4' energy: -28.142
flat angles C4'-P-C4' energy: -32.604
flat angles P-C4'-P energy: -21.715
tors. eta vs tors. theta energy: -46.924
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 109
Temperature: 1.150000
Total energy: -499.383538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.383538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.539321 (E_RNA)
where:
Base-Base interactions energy: -362.664
where: short stacking energy: -136.517
Base-Backbone interact. energy: 1.169
local terms energy: -138.044396
where:
bonds (distance) C4'-P energy: -21.461
bonds (distance) P-C4' energy: -27.219
flat angles C4'-P-C4' energy: -27.127
flat angles P-C4'-P energy: -21.137
tors. eta vs tors. theta energy: -41.101
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 109
Temperature: 1.200000
Total energy: -494.011587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.011587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.467263 (E_RNA)
where:
Base-Base interactions energy: -359.508
where: short stacking energy: -142.290
Base-Backbone interact. energy: -0.058
local terms energy: -134.901489
where:
bonds (distance) C4'-P energy: -16.232
bonds (distance) P-C4' energy: -23.615
flat angles C4'-P-C4' energy: -29.433
flat angles P-C4'-P energy: -22.133
tors. eta vs tors. theta energy: -43.488
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 109
Temperature: 1.250000
Total energy: -484.453252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.453252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.943570 (E_RNA)
where:
Base-Base interactions energy: -353.980
where: short stacking energy: -132.298
Base-Backbone interact. energy: -0.171
local terms energy: -130.792481
where:
bonds (distance) C4'-P energy: -25.526
bonds (distance) P-C4' energy: -22.209
flat angles C4'-P-C4' energy: -24.019
flat angles P-C4'-P energy: -13.781
tors. eta vs tors. theta energy: -45.257
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: 9, replica: 6
=====================================
Write number: 109
Temperature: 1.300000
Total energy: -481.126227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.126227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.679191 (E_RNA)
where:
Base-Base interactions energy: -347.819
where: short stacking energy: -135.193
Base-Backbone interact. energy: -0.030
local terms energy: -133.830221
where:
bonds (distance) C4'-P energy: -25.631
bonds (distance) P-C4' energy: -23.910
flat angles C4'-P-C4' energy: -22.750
flat angles P-C4'-P energy: -20.265
tors. eta vs tors. theta energy: -41.273
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 109
Temperature: 1.350000
Total energy: -416.847975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.847975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.762836 (E_RNA)
where:
Base-Base interactions energy: -320.255
where: short stacking energy: -115.741
Base-Backbone interact. energy: 2.454
local terms energy: -101.165180
where:
bonds (distance) C4'-P energy: -15.930
bonds (distance) P-C4' energy: -20.960
flat angles C4'-P-C4' energy: -18.595
flat angles P-C4'-P energy: -11.493
tors. eta vs tors. theta energy: -34.188
Dist. restrs. and SS energy: 1.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 110
Temperature: 0.900000
Total energy: -555.594423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.594423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.226803 (E_RNA)
where:
Base-Base interactions energy: -394.669
where: short stacking energy: -149.833
Base-Backbone interact. energy: -0.006
local terms energy: -161.552450
where:
bonds (distance) C4'-P energy: -28.563
bonds (distance) P-C4' energy: -30.967
flat angles C4'-P-C4' energy: -28.222
flat angles P-C4'-P energy: -25.007
tors. eta vs tors. theta energy: -48.794
Dist. restrs. and SS energy: 0.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 110
Temperature: 0.950000
Total energy: -527.077923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.077923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.337882 (E_RNA)
where:
Base-Base interactions energy: -374.569
where: short stacking energy: -147.457
Base-Backbone interact. energy: -0.000
local terms energy: -152.768579
where:
bonds (distance) C4'-P energy: -28.557
bonds (distance) P-C4' energy: -25.734
flat angles C4'-P-C4' energy: -34.834
flat angles P-C4'-P energy: -18.501
tors. eta vs tors. theta energy: -45.143
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 110
Temperature: 1.000000
Total energy: -542.654561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.654561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.210896 (E_RNA)
where:
Base-Base interactions energy: -376.230
where: short stacking energy: -143.672
Base-Backbone interact. energy: -0.004
local terms energy: -168.038691
where:
bonds (distance) C4'-P energy: -25.748
bonds (distance) P-C4' energy: -33.204
flat angles C4'-P-C4' energy: -33.646
flat angles P-C4'-P energy: -25.295
tors. eta vs tors. theta energy: -50.146
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.062 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 110
Temperature: 1.050000
Total energy: -531.432743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.432743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.321420 (E_RNA)
where:
Base-Base interactions energy: -383.291
where: short stacking energy: -152.417
Base-Backbone interact. energy: 0.194
local terms energy: -149.276455
where:
bonds (distance) C4'-P energy: -24.035
bonds (distance) P-C4' energy: -20.936
flat angles C4'-P-C4' energy: -32.445
flat angles P-C4'-P energy: -22.336
tors. eta vs tors. theta energy: -49.524
Dist. restrs. and SS energy: 0.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 110
Temperature: 1.100000
Total energy: -502.418252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.418252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.562048 (E_RNA)
where:
Base-Base interactions energy: -359.717
where: short stacking energy: -145.944
Base-Backbone interact. energy: -0.043
local terms energy: -143.802063
where:
bonds (distance) C4'-P energy: -21.743
bonds (distance) P-C4' energy: -24.107
flat angles C4'-P-C4' energy: -30.978
flat angles P-C4'-P energy: -21.888
tors. eta vs tors. theta energy: -45.086
Dist. restrs. and SS energy: 1.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 110
Temperature: 1.150000
Total energy: -514.715042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.715042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.208406 (E_RNA)
where:
Base-Base interactions energy: -366.902
where: short stacking energy: -143.175
Base-Backbone interact. energy: -0.047
local terms energy: -148.258768
where:
bonds (distance) C4'-P energy: -23.591
bonds (distance) P-C4' energy: -28.073
flat angles C4'-P-C4' energy: -31.990
flat angles P-C4'-P energy: -20.059
tors. eta vs tors. theta energy: -44.546
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: 2
=====================================
Write number: 110
Temperature: 1.200000
Total energy: -492.549927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.549927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.348210 (E_RNA)
where:
Base-Base interactions energy: -351.634
where: short stacking energy: -140.758
Base-Backbone interact. energy: -0.036
local terms energy: -141.678459
where:
bonds (distance) C4'-P energy: -16.606
bonds (distance) P-C4' energy: -26.490
flat angles C4'-P-C4' energy: -31.709
flat angles P-C4'-P energy: -19.576
tors. eta vs tors. theta energy: -47.298
Dist. restrs. and SS energy: 0.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 110
Temperature: 1.250000
Total energy: -472.120160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.120160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.598359 (E_RNA)
where:
Base-Base interactions energy: -338.162
where: short stacking energy: -123.255
Base-Backbone interact. energy: -0.076
local terms energy: -134.797415
where:
bonds (distance) C4'-P energy: -26.361
bonds (distance) P-C4' energy: -24.869
flat angles C4'-P-C4' energy: -25.450
flat angles P-C4'-P energy: -17.737
tors. eta vs tors. theta energy: -40.381
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 110
Temperature: 1.300000
Total energy: -491.387032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.387032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.177510 (E_RNA)
where:
Base-Base interactions energy: -350.786
where: short stacking energy: -135.483
Base-Backbone interact. energy: -0.579
local terms energy: -140.812658
where:
bonds (distance) C4'-P energy: -21.457
bonds (distance) P-C4' energy: -22.448
flat angles C4'-P-C4' energy: -26.212
flat angles P-C4'-P energy: -25.358
tors. eta vs tors. theta energy: -45.338
Dist. restrs. and SS energy: 0.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 110
Temperature: 1.350000
Total energy: -425.666065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.666065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.953336 (E_RNA)
where:
Base-Base interactions energy: -318.135
where: short stacking energy: -113.454
Base-Backbone interact. energy: -1.251
local terms energy: -109.566895
where:
bonds (distance) C4'-P energy: -19.780
bonds (distance) P-C4' energy: -20.796
flat angles C4'-P-C4' energy: -20.737
flat angles P-C4'-P energy: -14.612
tors. eta vs tors. theta energy: -33.642
Dist. restrs. and SS energy: 3.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 111
Temperature: 0.900000
Total energy: -552.010529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.010529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.218199 (E_RNA)
where:
Base-Base interactions energy: -384.444
where: short stacking energy: -155.405
Base-Backbone interact. energy: -0.001
local terms energy: -167.773719
where:
bonds (distance) C4'-P energy: -25.542
bonds (distance) P-C4' energy: -29.780
flat angles C4'-P-C4' energy: -34.920
flat angles P-C4'-P energy: -26.427
tors. eta vs tors. theta energy: -51.105
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 111
Temperature: 0.950000
Total energy: -542.190400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.190400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.830130 (E_RNA)
where:
Base-Base interactions energy: -394.544
where: short stacking energy: -158.276
Base-Backbone interact. energy: -0.001
local terms energy: -151.690773
where:
bonds (distance) C4'-P energy: -27.728
bonds (distance) P-C4' energy: -20.581
flat angles C4'-P-C4' energy: -31.197
flat angles P-C4'-P energy: -22.671
tors. eta vs tors. theta energy: -49.514
Dist. restrs. and SS energy: 0.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.405 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 111
Temperature: 1.000000
Total energy: -528.875766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.875766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.706607 (E_RNA)
where:
Base-Base interactions energy: -376.113
where: short stacking energy: -143.519
Base-Backbone interact. energy: -0.006
local terms energy: -153.586982
where:
bonds (distance) C4'-P energy: -24.922
bonds (distance) P-C4' energy: -26.506
flat angles C4'-P-C4' energy: -33.140
flat angles P-C4'-P energy: -22.814
tors. eta vs tors. theta energy: -46.206
Dist. restrs. and SS energy: 0.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 111
Temperature: 1.050000
Total energy: -523.162564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.162564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.200405 (E_RNA)
where:
Base-Base interactions energy: -375.791
where: short stacking energy: -146.126
Base-Backbone interact. energy: -0.001
local terms energy: -148.408047
where:
bonds (distance) C4'-P energy: -29.301
bonds (distance) P-C4' energy: -23.720
flat angles C4'-P-C4' energy: -27.895
flat angles P-C4'-P energy: -19.602
tors. eta vs tors. theta energy: -47.891
Dist. restrs. and SS energy: 1.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 111
Temperature: 1.100000
Total energy: -506.697498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.697498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.210574 (E_RNA)
where:
Base-Base interactions energy: -359.170
where: short stacking energy: -144.109
Base-Backbone interact. energy: -0.003
local terms energy: -148.707570
where:
bonds (distance) C4'-P energy: -25.845
bonds (distance) P-C4' energy: -25.046
flat angles C4'-P-C4' energy: -28.740
flat angles P-C4'-P energy: -23.952
tors. eta vs tors. theta energy: -45.125
Dist. restrs. and SS energy: 0.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 111
Temperature: 1.150000
Total energy: -514.179118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.179118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.538645 (E_RNA)
where:
Base-Base interactions energy: -357.430
where: short stacking energy: -139.185
Base-Backbone interact. energy: -0.014
local terms energy: -157.094547
where:
bonds (distance) C4'-P energy: -27.401
bonds (distance) P-C4' energy: -33.055
flat angles C4'-P-C4' energy: -31.817
flat angles P-C4'-P energy: -20.437
tors. eta vs tors. theta energy: -44.385
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 111
Temperature: 1.200000
Total energy: -506.845726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.845726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.068905 (E_RNA)
where:
Base-Base interactions energy: -367.394
where: short stacking energy: -144.203
Base-Backbone interact. energy: -0.038
local terms energy: -140.637459
where:
bonds (distance) C4'-P energy: -25.034
bonds (distance) P-C4' energy: -26.674
flat angles C4'-P-C4' energy: -27.875
flat angles P-C4'-P energy: -14.678
tors. eta vs tors. theta energy: -46.377
Dist. restrs. and SS energy: 1.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 111
Temperature: 1.250000
Total energy: -479.878235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.878235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.683784 (E_RNA)
where:
Base-Base interactions energy: -351.424
where: short stacking energy: -135.478
Base-Backbone interact. energy: -0.121
local terms energy: -130.076399
where:
bonds (distance) C4'-P energy: -16.339
bonds (distance) P-C4' energy: -20.638
flat angles C4'-P-C4' energy: -25.835
flat angles P-C4'-P energy: -20.171
tors. eta vs tors. theta energy: -47.093
Dist. restrs. and SS energy: 0.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 111
Temperature: 1.300000
Total energy: -480.335156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.335156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.640088 (E_RNA)
where:
Base-Base interactions energy: -346.625
where: short stacking energy: -134.047
Base-Backbone interact. energy: -0.008
local terms energy: -134.007012
where:
bonds (distance) C4'-P energy: -20.073
bonds (distance) P-C4' energy: -20.805
flat angles C4'-P-C4' energy: -27.148
flat angles P-C4'-P energy: -19.933
tors. eta vs tors. theta energy: -46.048
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 111
Temperature: 1.350000
Total energy: -422.117969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.117969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.845942 (E_RNA)
where:
Base-Base interactions energy: -304.457
where: short stacking energy: -114.760
Base-Backbone interact. energy: 1.254
local terms energy: -120.642639
where:
bonds (distance) C4'-P energy: -17.481
bonds (distance) P-C4' energy: -25.412
flat angles C4'-P-C4' energy: -22.797
flat angles P-C4'-P energy: -18.144
tors. eta vs tors. theta energy: -36.808
Dist. restrs. and SS energy: 1.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 112
Temperature: 0.900000
Total energy: -548.642794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.642794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.839065 (E_RNA)
where:
Base-Base interactions energy: -387.596
where: short stacking energy: -150.155
Base-Backbone interact. energy: -0.002
local terms energy: -161.522171
where:
bonds (distance) C4'-P energy: -25.413
bonds (distance) P-C4' energy: -29.034
flat angles C4'-P-C4' energy: -30.499
flat angles P-C4'-P energy: -27.769
tors. eta vs tors. theta energy: -48.807
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 112
Temperature: 0.950000
Total energy: -542.682150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.682150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.238926 (E_RNA)
where:
Base-Base interactions energy: -388.253
where: short stacking energy: -153.909
Base-Backbone interact. energy: -0.001
local terms energy: -155.112866
where:
bonds (distance) C4'-P energy: -27.576
bonds (distance) P-C4' energy: -29.697
flat angles C4'-P-C4' energy: -29.316
flat angles P-C4'-P energy: -17.879
tors. eta vs tors. theta energy: -50.646
Dist. restrs. and SS energy: 0.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 112
Temperature: 1.000000
Total energy: -539.202895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.202895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.587269 (E_RNA)
where:
Base-Base interactions energy: -389.991
where: short stacking energy: -154.506
Base-Backbone interact. energy: -0.239
local terms energy: -149.988866
where:
bonds (distance) C4'-P energy: -19.468
bonds (distance) P-C4' energy: -26.887
flat angles C4'-P-C4' energy: -32.963
flat angles P-C4'-P energy: -20.122
tors. eta vs tors. theta energy: -50.548
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 112
Temperature: 1.050000
Total energy: -521.566093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.566093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.786648 (E_RNA)
where:
Base-Base interactions energy: -365.997
where: short stacking energy: -146.900
Base-Backbone interact. energy: -0.011
local terms energy: -155.778743
where:
bonds (distance) C4'-P energy: -22.361
bonds (distance) P-C4' energy: -27.818
flat angles C4'-P-C4' energy: -32.716
flat angles P-C4'-P energy: -25.647
tors. eta vs tors. theta energy: -47.236
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: 9
=====================================
Write number: 112
Temperature: 1.100000
Total energy: -517.460447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.460447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.894984 (E_RNA)
where:
Base-Base interactions energy: -368.691
where: short stacking energy: -138.287
Base-Backbone interact. energy: -0.123
local terms energy: -149.081042
where:
bonds (distance) C4'-P energy: -19.484
bonds (distance) P-C4' energy: -30.645
flat angles C4'-P-C4' energy: -31.906
flat angles P-C4'-P energy: -21.956
tors. eta vs tors. theta energy: -45.089
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: 5
=====================================
Write number: 112
Temperature: 1.150000
Total energy: -504.643741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.643741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.102802 (E_RNA)
where:
Base-Base interactions energy: -364.693
where: short stacking energy: -142.914
Base-Backbone interact. energy: -0.009
local terms energy: -140.400317
where:
bonds (distance) C4'-P energy: -21.026
bonds (distance) P-C4' energy: -29.734
flat angles C4'-P-C4' energy: -25.431
flat angles P-C4'-P energy: -22.066
tors. eta vs tors. theta energy: -42.144
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: 10
=====================================
Write number: 112
Temperature: 1.200000
Total energy: -504.576568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.576568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.937938 (E_RNA)
where:
Base-Base interactions energy: -363.865
where: short stacking energy: -143.609
Base-Backbone interact. energy: 1.363
local terms energy: -143.758950
where:
bonds (distance) C4'-P energy: -16.524
bonds (distance) P-C4' energy: -33.154
flat angles C4'-P-C4' energy: -25.837
flat angles P-C4'-P energy: -21.148
tors. eta vs tors. theta energy: -47.096
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.323 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 112
Temperature: 1.250000
Total energy: -495.767045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.767045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.928285 (E_RNA)
where:
Base-Base interactions energy: -354.515
where: short stacking energy: -131.430
Base-Backbone interact. energy: 2.828
local terms energy: -145.241350
where:
bonds (distance) C4'-P energy: -19.041
bonds (distance) P-C4' energy: -26.663
flat angles C4'-P-C4' energy: -29.334
flat angles P-C4'-P energy: -19.619
tors. eta vs tors. theta energy: -50.584
Dist. restrs. and SS energy: 1.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 112
Temperature: 1.300000
Total energy: -494.836045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.836045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.169595 (E_RNA)
where:
Base-Base interactions energy: -355.022
where: short stacking energy: -131.654
Base-Backbone interact. energy: -0.038
local terms energy: -140.109403
where:
bonds (distance) C4'-P energy: -21.535
bonds (distance) P-C4' energy: -24.486
flat angles C4'-P-C4' energy: -27.737
flat angles P-C4'-P energy: -21.237
tors. eta vs tors. theta energy: -45.113
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 112
Temperature: 1.350000
Total energy: -430.044627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.044627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.959683 (E_RNA)
where:
Base-Base interactions energy: -312.174
where: short stacking energy: -119.976
Base-Backbone interact. energy: -0.205
local terms energy: -120.173910
where:
bonds (distance) C4'-P energy: -15.812
bonds (distance) P-C4' energy: -22.476
flat angles C4'-P-C4' energy: -25.818
flat angles P-C4'-P energy: -18.819
tors. eta vs tors. theta energy: -37.250
Dist. restrs. and SS energy: 1.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 113
Temperature: 0.900000
Total energy: -546.503881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.503881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.763552 (E_RNA)
where:
Base-Base interactions energy: -382.766
where: short stacking energy: -152.964
Base-Backbone interact. energy: -0.032
local terms energy: -163.965594
where:
bonds (distance) C4'-P energy: -30.188
bonds (distance) P-C4' energy: -27.079
flat angles C4'-P-C4' energy: -31.972
flat angles P-C4'-P energy: -27.189
tors. eta vs tors. theta energy: -47.538
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 113
Temperature: 0.950000
Total energy: -534.438558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.438558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.443701 (E_RNA)
where:
Base-Base interactions energy: -378.116
where: short stacking energy: -145.267
Base-Backbone interact. energy: -0.003
local terms energy: -156.324949
where:
bonds (distance) C4'-P energy: -29.518
bonds (distance) P-C4' energy: -29.960
flat angles C4'-P-C4' energy: -31.271
flat angles P-C4'-P energy: -21.214
tors. eta vs tors. theta energy: -44.362
Dist. restrs. and SS energy: 0.005 (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: 8
=====================================
Write number: 113
Temperature: 1.000000
Total energy: -533.863394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.863394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.347233 (E_RNA)
where:
Base-Base interactions energy: -377.017
where: short stacking energy: -146.669
Base-Backbone interact. energy: -0.001
local terms energy: -157.328918
where:
bonds (distance) C4'-P energy: -30.843
bonds (distance) P-C4' energy: -21.927
flat angles C4'-P-C4' energy: -31.540
flat angles P-C4'-P energy: -24.260
tors. eta vs tors. theta energy: -48.759
Dist. restrs. and SS energy: 0.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 113
Temperature: 1.050000
Total energy: -531.496356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.496356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.785497 (E_RNA)
where:
Base-Base interactions energy: -378.325
where: short stacking energy: -146.922
Base-Backbone interact. energy: -0.044
local terms energy: -153.416881
where:
bonds (distance) C4'-P energy: -20.890
bonds (distance) P-C4' energy: -33.245
flat angles C4'-P-C4' energy: -29.370
flat angles P-C4'-P energy: -23.729
tors. eta vs tors. theta energy: -46.182
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 113
Temperature: 1.100000
Total energy: -513.541163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.541163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.875516 (E_RNA)
where:
Base-Base interactions energy: -364.646
where: short stacking energy: -148.560
Base-Backbone interact. energy: -0.122
local terms energy: -149.107284
where:
bonds (distance) C4'-P energy: -22.508
bonds (distance) P-C4' energy: -26.737
flat angles C4'-P-C4' energy: -29.159
flat angles P-C4'-P energy: -25.111
tors. eta vs tors. theta energy: -45.592
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 113
Temperature: 1.150000
Total energy: -513.673642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.673642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.865893 (E_RNA)
where:
Base-Base interactions energy: -376.723
where: short stacking energy: -140.736
Base-Backbone interact. energy: -0.003
local terms energy: -137.139891
where:
bonds (distance) C4'-P energy: -15.103
bonds (distance) P-C4' energy: -22.262
flat angles C4'-P-C4' energy: -28.867
flat angles P-C4'-P energy: -24.361
tors. eta vs tors. theta energy: -46.547
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 113
Temperature: 1.200000
Total energy: -497.020198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.020198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.838127 (E_RNA)
where:
Base-Base interactions energy: -363.145
where: short stacking energy: -141.897
Base-Backbone interact. energy: -0.447
local terms energy: -134.245961
where:
bonds (distance) C4'-P energy: -17.507
bonds (distance) P-C4' energy: -20.812
flat angles C4'-P-C4' energy: -31.460
flat angles P-C4'-P energy: -19.701
tors. eta vs tors. theta energy: -44.766
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: 8, replica: 6
=====================================
Write number: 113
Temperature: 1.250000
Total energy: -505.164568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.164568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.375317 (E_RNA)
where:
Base-Base interactions energy: -356.953
where: short stacking energy: -129.363
Base-Backbone interact. energy: -0.425
local terms energy: -147.996605
where:
bonds (distance) C4'-P energy: -25.142
bonds (distance) P-C4' energy: -27.118
flat angles C4'-P-C4' energy: -29.717
flat angles P-C4'-P energy: -19.161
tors. eta vs tors. theta energy: -46.859
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 113
Temperature: 1.300000
Total energy: -475.068890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.068890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.675281 (E_RNA)
where:
Base-Base interactions energy: -343.863
where: short stacking energy: -124.215
Base-Backbone interact. energy: -0.135
local terms energy: -131.678166
where:
bonds (distance) C4'-P energy: -23.281
bonds (distance) P-C4' energy: -22.730
flat angles C4'-P-C4' energy: -26.182
flat angles P-C4'-P energy: -18.094
tors. eta vs tors. theta energy: -41.393
Dist. restrs. and SS energy: 0.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 113
Temperature: 1.350000
Total energy: -419.626446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.626446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.808990 (E_RNA)
where:
Base-Base interactions energy: -313.666
where: short stacking energy: -111.418
Base-Backbone interact. energy: -1.567
local terms energy: -108.146444
where:
bonds (distance) C4'-P energy: -15.686
bonds (distance) P-C4' energy: -17.634
flat angles C4'-P-C4' energy: -27.024
flat angles P-C4'-P energy: -15.278
tors. eta vs tors. theta energy: -32.525
Dist. restrs. and SS energy: 2.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.570 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 114
Temperature: 0.900000
Total energy: -555.398896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.398896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.119049 (E_RNA)
where:
Base-Base interactions energy: -396.976
where: short stacking energy: -153.572
Base-Backbone interact. energy: -0.002
local terms energy: -159.691157
where:
bonds (distance) C4'-P energy: -25.162
bonds (distance) P-C4' energy: -30.376
flat angles C4'-P-C4' energy: -33.159
flat angles P-C4'-P energy: -22.151
tors. eta vs tors. theta energy: -48.844
Dist. restrs. and SS energy: 0.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 114
Temperature: 0.950000
Total energy: -540.117407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.117407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.471430 (E_RNA)
where:
Base-Base interactions energy: -385.351
where: short stacking energy: -153.087
Base-Backbone interact. energy: -0.025
local terms energy: -155.491720
where:
bonds (distance) C4'-P energy: -21.317
bonds (distance) P-C4' energy: -29.695
flat angles C4'-P-C4' energy: -31.359
flat angles P-C4'-P energy: -24.493
tors. eta vs tors. theta energy: -48.629
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 114
Temperature: 1.000000
Total energy: -524.509284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.509284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.800679 (E_RNA)
where:
Base-Base interactions energy: -373.697
where: short stacking energy: -145.309
Base-Backbone interact. energy: -0.033
local terms energy: -151.071094
where:
bonds (distance) C4'-P energy: -25.443
bonds (distance) P-C4' energy: -26.723
flat angles C4'-P-C4' energy: -33.226
flat angles P-C4'-P energy: -18.047
tors. eta vs tors. theta energy: -47.632
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: 4, replica: 8
=====================================
Write number: 114
Temperature: 1.050000
Total energy: -529.343694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.343694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.400278 (E_RNA)
where:
Base-Base interactions energy: -375.381
where: short stacking energy: -147.836
Base-Backbone interact. energy: -0.042
local terms energy: -153.976754
where:
bonds (distance) C4'-P energy: -25.750
bonds (distance) P-C4' energy: -24.035
flat angles C4'-P-C4' energy: -32.460
flat angles P-C4'-P energy: -23.606
tors. eta vs tors. theta energy: -48.125
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 114
Temperature: 1.100000
Total energy: -517.806478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.806478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.076880 (E_RNA)
where:
Base-Base interactions energy: -368.184
where: short stacking energy: -147.200
Base-Backbone interact. energy: -0.274
local terms energy: -149.618281
where:
bonds (distance) C4'-P energy: -26.392
bonds (distance) P-C4' energy: -28.733
flat angles C4'-P-C4' energy: -33.686
flat angles P-C4'-P energy: -14.413
tors. eta vs tors. theta energy: -46.394
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 114
Temperature: 1.150000
Total energy: -503.752418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.752418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.934587 (E_RNA)
where:
Base-Base interactions energy: -366.228
where: short stacking energy: -149.900
Base-Backbone interact. energy: -0.041
local terms energy: -137.665326
where:
bonds (distance) C4'-P energy: -18.284
bonds (distance) P-C4' energy: -25.688
flat angles C4'-P-C4' energy: -30.152
flat angles P-C4'-P energy: -17.757
tors. eta vs tors. theta energy: -45.784
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 114
Temperature: 1.200000
Total energy: -513.603165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.603165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.824193 (E_RNA)
where:
Base-Base interactions energy: -358.712
where: short stacking energy: -142.468
Base-Backbone interact. energy: -0.004
local terms energy: -155.108384
where:
bonds (distance) C4'-P energy: -28.126
bonds (distance) P-C4' energy: -27.920
flat angles C4'-P-C4' energy: -29.811
flat angles P-C4'-P energy: -22.148
tors. eta vs tors. theta energy: -47.104
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 114
Temperature: 1.250000
Total energy: -491.313138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.313138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.195784 (E_RNA)
where:
Base-Base interactions energy: -357.345
where: short stacking energy: -139.985
Base-Backbone interact. energy: -0.007
local terms energy: -134.843836
where:
bonds (distance) C4'-P energy: -20.675
bonds (distance) P-C4' energy: -28.758
flat angles C4'-P-C4' energy: -26.755
flat angles P-C4'-P energy: -7.699
tors. eta vs tors. theta energy: -50.958
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: 9, replica: 2
=====================================
Write number: 114
Temperature: 1.300000
Total energy: -476.610576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.610576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.120225 (E_RNA)
where:
Base-Base interactions energy: -352.861
where: short stacking energy: -133.299
Base-Backbone interact. energy: -0.152
local terms energy: -124.136117
where:
bonds (distance) C4'-P energy: -23.945
bonds (distance) P-C4' energy: -17.805
flat angles C4'-P-C4' energy: -25.548
flat angles P-C4'-P energy: -19.233
tors. eta vs tors. theta energy: -37.605
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 114
Temperature: 1.350000
Total energy: -442.208647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.208647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.746848 (E_RNA)
where:
Base-Base interactions energy: -322.856
where: short stacking energy: -112.172
Base-Backbone interact. energy: -2.439
local terms energy: -117.451782
where:
bonds (distance) C4'-P energy: -14.951
bonds (distance) P-C4' energy: -29.774
flat angles C4'-P-C4' energy: -24.162
flat angles P-C4'-P energy: -15.915
tors. eta vs tors. theta energy: -32.650
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: 1
=====================================
Write number: 115
Temperature: 0.900000
Total energy: -542.778493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.778493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.455679 (E_RNA)
where:
Base-Base interactions energy: -394.120
where: short stacking energy: -151.441
Base-Backbone interact. energy: -0.009
local terms energy: -149.326749
where:
bonds (distance) C4'-P energy: -18.638
bonds (distance) P-C4' energy: -27.649
flat angles C4'-P-C4' energy: -28.295
flat angles P-C4'-P energy: -26.497
tors. eta vs tors. theta energy: -48.248
Dist. restrs. and SS energy: 0.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 115
Temperature: 0.950000
Total energy: -550.388494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.388494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.683474 (E_RNA)
where:
Base-Base interactions energy: -388.138
where: short stacking energy: -158.245
Base-Backbone interact. energy: -0.245
local terms energy: -162.301341
where:
bonds (distance) C4'-P energy: -30.896
bonds (distance) P-C4' energy: -28.723
flat angles C4'-P-C4' energy: -32.813
flat angles P-C4'-P energy: -21.575
tors. eta vs tors. theta energy: -48.294
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: 115
Temperature: 1.000000
Total energy: -529.086112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.086112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.233429 (E_RNA)
where:
Base-Base interactions energy: -376.930
where: short stacking energy: -154.507
Base-Backbone interact. energy: -0.108
local terms energy: -152.195379
where:
bonds (distance) C4'-P energy: -25.248
bonds (distance) P-C4' energy: -26.384
flat angles C4'-P-C4' energy: -27.106
flat angles P-C4'-P energy: -23.576
tors. eta vs tors. theta energy: -49.882
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 115
Temperature: 1.050000
Total energy: -511.988070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.988070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.388243 (E_RNA)
where:
Base-Base interactions energy: -368.259
where: short stacking energy: -142.081
Base-Backbone interact. energy: -0.029
local terms energy: -144.100084
where:
bonds (distance) C4'-P energy: -22.682
bonds (distance) P-C4' energy: -24.123
flat angles C4'-P-C4' energy: -30.028
flat angles P-C4'-P energy: -20.142
tors. eta vs tors. theta energy: -47.125
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: 3
=====================================
Write number: 115
Temperature: 1.100000
Total energy: -505.431245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.431245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.734652 (E_RNA)
where:
Base-Base interactions energy: -359.720
where: short stacking energy: -139.076
Base-Backbone interact. energy: -0.028
local terms energy: -145.986640
where:
bonds (distance) C4'-P energy: -22.947
bonds (distance) P-C4' energy: -28.446
flat angles C4'-P-C4' energy: -28.350
flat angles P-C4'-P energy: -24.381
tors. eta vs tors. theta energy: -41.862
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 115
Temperature: 1.150000
Total energy: -512.064230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.064230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.429124 (E_RNA)
where:
Base-Base interactions energy: -362.609
where: short stacking energy: -146.040
Base-Backbone interact. energy: -0.002
local terms energy: -149.818156
where:
bonds (distance) C4'-P energy: -19.257
bonds (distance) P-C4' energy: -28.158
flat angles C4'-P-C4' energy: -31.216
flat angles P-C4'-P energy: -22.687
tors. eta vs tors. theta energy: -48.500
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: 7, replica: 5
=====================================
Write number: 115
Temperature: 1.200000
Total energy: -490.558783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.558783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.820827 (E_RNA)
where:
Base-Base interactions energy: -351.369
where: short stacking energy: -135.052
Base-Backbone interact. energy: -0.044
local terms energy: -139.407617
where:
bonds (distance) C4'-P energy: -18.402
bonds (distance) P-C4' energy: -26.658
flat angles C4'-P-C4' energy: -28.521
flat angles P-C4'-P energy: -17.914
tors. eta vs tors. theta energy: -47.913
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 115
Temperature: 1.250000
Total energy: -492.334203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.334203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.741501 (E_RNA)
where:
Base-Base interactions energy: -355.268
where: short stacking energy: -134.158
Base-Backbone interact. energy: 0.495
local terms energy: -138.869814
where:
bonds (distance) C4'-P energy: -16.815
bonds (distance) P-C4' energy: -28.450
flat angles C4'-P-C4' energy: -26.691
flat angles P-C4'-P energy: -22.703
tors. eta vs tors. theta energy: -44.211
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 115
Temperature: 1.300000
Total energy: -468.212044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.212044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.692309 (E_RNA)
where:
Base-Base interactions energy: -341.718
where: short stacking energy: -127.743
Base-Backbone interact. energy: -0.001
local terms energy: -127.857319
where:
bonds (distance) C4'-P energy: -17.313
bonds (distance) P-C4' energy: -20.369
flat angles C4'-P-C4' energy: -23.730
flat angles P-C4'-P energy: -19.090
tors. eta vs tors. theta energy: -47.356
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 115
Temperature: 1.350000
Total energy: -428.374058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.374058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.763177 (E_RNA)
where:
Base-Base interactions energy: -311.025
where: short stacking energy: -114.659
Base-Backbone interact. energy: -0.400
local terms energy: -120.337927
where:
bonds (distance) C4'-P energy: -19.619
bonds (distance) P-C4' energy: -12.434
flat angles C4'-P-C4' energy: -30.634
flat angles P-C4'-P energy: -21.793
tors. eta vs tors. theta energy: -35.858
Dist. restrs. and SS energy: 3.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 116
Temperature: 0.900000
Total energy: -549.670891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.670891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.222039 (E_RNA)
where:
Base-Base interactions energy: -384.936
where: short stacking energy: -152.261
Base-Backbone interact. energy: -0.242
local terms energy: -165.110254
where:
bonds (distance) C4'-P energy: -25.791
bonds (distance) P-C4' energy: -32.788
flat angles C4'-P-C4' energy: -32.438
flat angles P-C4'-P energy: -26.852
tors. eta vs tors. theta energy: -47.242
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 116
Temperature: 0.950000
Total energy: -548.439188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.439188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.805084 (E_RNA)
where:
Base-Base interactions energy: -388.872
where: short stacking energy: -156.417
Base-Backbone interact. energy: -0.015
local terms energy: -159.917774
where:
bonds (distance) C4'-P energy: -26.400
bonds (distance) P-C4' energy: -25.161
flat angles C4'-P-C4' energy: -33.303
flat angles P-C4'-P energy: -24.738
tors. eta vs tors. theta energy: -50.316
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 116
Temperature: 1.000000
Total energy: -532.035817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.035817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.176017 (E_RNA)
where:
Base-Base interactions energy: -377.324
where: short stacking energy: -152.545
Base-Backbone interact. energy: -0.002
local terms energy: -154.850586
where:
bonds (distance) C4'-P energy: -22.865
bonds (distance) P-C4' energy: -29.988
flat angles C4'-P-C4' energy: -32.369
flat angles P-C4'-P energy: -20.174
tors. eta vs tors. theta energy: -49.455
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 116
Temperature: 1.050000
Total energy: -521.262218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.262218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.642487 (E_RNA)
where:
Base-Base interactions energy: -370.311
where: short stacking energy: -141.927
Base-Backbone interact. energy: -0.003
local terms energy: -151.977809
where:
bonds (distance) C4'-P energy: -27.766
bonds (distance) P-C4' energy: -26.050
flat angles C4'-P-C4' energy: -29.156
flat angles P-C4'-P energy: -19.100
tors. eta vs tors. theta energy: -49.905
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 116
Temperature: 1.100000
Total energy: -511.994688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.994688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.778700 (E_RNA)
where:
Base-Base interactions energy: -360.917
where: short stacking energy: -144.644
Base-Backbone interact. energy: -0.112
local terms energy: -151.749798
where:
bonds (distance) C4'-P energy: -28.918
bonds (distance) P-C4' energy: -26.685
flat angles C4'-P-C4' energy: -29.549
flat angles P-C4'-P energy: -16.667
tors. eta vs tors. theta energy: -49.930
Dist. restrs. and SS energy: 0.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 116
Temperature: 1.150000
Total energy: -506.446375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.446375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.987685 (E_RNA)
where:
Base-Base interactions energy: -351.220
where: short stacking energy: -139.223
Base-Backbone interact. energy: -0.092
local terms energy: -155.675966
where:
bonds (distance) C4'-P energy: -28.676
bonds (distance) P-C4' energy: -24.989
flat angles C4'-P-C4' energy: -31.298
flat angles P-C4'-P energy: -24.231
tors. eta vs tors. theta energy: -46.482
Dist. restrs. and SS energy: 0.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 116
Temperature: 1.200000
Total energy: -496.847494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.847494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.553015 (E_RNA)
where:
Base-Base interactions energy: -351.664
where: short stacking energy: -141.976
Base-Backbone interact. energy: -0.042
local terms energy: -145.846980
where:
bonds (distance) C4'-P energy: -26.877
bonds (distance) P-C4' energy: -22.589
flat angles C4'-P-C4' energy: -28.606
flat angles P-C4'-P energy: -18.677
tors. eta vs tors. theta energy: -49.098
Dist. restrs. and SS energy: 0.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 116
Temperature: 1.250000
Total energy: -492.643991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.643991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.853714 (E_RNA)
where:
Base-Base interactions energy: -364.737
where: short stacking energy: -138.657
Base-Backbone interact. energy: -0.007
local terms energy: -128.109694
where:
bonds (distance) C4'-P energy: -24.102
bonds (distance) P-C4' energy: -17.439
flat angles C4'-P-C4' energy: -26.643
flat angles P-C4'-P energy: -17.626
tors. eta vs tors. theta energy: -42.300
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 116
Temperature: 1.300000
Total energy: -489.038510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.038510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.267154 (E_RNA)
where:
Base-Base interactions energy: -352.082
where: short stacking energy: -130.426
Base-Backbone interact. energy: -0.029
local terms energy: -137.156363
where:
bonds (distance) C4'-P energy: -27.470
bonds (distance) P-C4' energy: -22.411
flat angles C4'-P-C4' energy: -23.625
flat angles P-C4'-P energy: -20.326
tors. eta vs tors. theta energy: -43.324
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 116
Temperature: 1.350000
Total energy: -428.546298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.546298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.970667 (E_RNA)
where:
Base-Base interactions energy: -298.019
where: short stacking energy: -110.307
Base-Backbone interact. energy: -0.543
local terms energy: -131.408732
where:
bonds (distance) C4'-P energy: -23.319
bonds (distance) P-C4' energy: -28.364
flat angles C4'-P-C4' energy: -26.746
flat angles P-C4'-P energy: -20.402
tors. eta vs tors. theta energy: -32.578
Dist. restrs. and SS energy: 1.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 117
Temperature: 0.900000
Total energy: -545.492714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.492714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.909476 (E_RNA)
where:
Base-Base interactions energy: -386.776
where: short stacking energy: -151.924
Base-Backbone interact. energy: -0.008
local terms energy: -160.125467
where:
bonds (distance) C4'-P energy: -23.520
bonds (distance) P-C4' energy: -31.957
flat angles C4'-P-C4' energy: -36.298
flat angles P-C4'-P energy: -20.867
tors. eta vs tors. theta energy: -47.484
Dist. restrs. and SS energy: 1.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 117
Temperature: 0.950000
Total energy: -536.134949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.134949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.739111 (E_RNA)
where:
Base-Base interactions energy: -381.069
where: short stacking energy: -151.454
Base-Backbone interact. energy: -0.002
local terms energy: -155.668151
where:
bonds (distance) C4'-P energy: -26.214
bonds (distance) P-C4' energy: -22.323
flat angles C4'-P-C4' energy: -33.392
flat angles P-C4'-P energy: -24.183
tors. eta vs tors. theta energy: -49.556
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: 3, replica: 8
=====================================
Write number: 117
Temperature: 1.000000
Total energy: -536.189369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.189369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.425223 (E_RNA)
where:
Base-Base interactions energy: -381.529
where: short stacking energy: -148.844
Base-Backbone interact. energy: -0.589
local terms energy: -154.307935
where:
bonds (distance) C4'-P energy: -23.077
bonds (distance) P-C4' energy: -31.070
flat angles C4'-P-C4' energy: -27.571
flat angles P-C4'-P energy: -25.510
tors. eta vs tors. theta energy: -47.080
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 117
Temperature: 1.050000
Total energy: -515.470907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.470907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.796647 (E_RNA)
where:
Base-Base interactions energy: -369.412
where: short stacking energy: -146.618
Base-Backbone interact. energy: 0.570
local terms energy: -146.954748
where:
bonds (distance) C4'-P energy: -24.051
bonds (distance) P-C4' energy: -27.789
flat angles C4'-P-C4' energy: -31.733
flat angles P-C4'-P energy: -15.419
tors. eta vs tors. theta energy: -47.963
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 117
Temperature: 1.100000
Total energy: -513.937357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.937357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.542536 (E_RNA)
where:
Base-Base interactions energy: -371.564
where: short stacking energy: -148.339
Base-Backbone interact. energy: -0.007
local terms energy: -143.382105
where:
bonds (distance) C4'-P energy: -22.651
bonds (distance) P-C4' energy: -27.211
flat angles C4'-P-C4' energy: -26.732
flat angles P-C4'-P energy: -22.749
tors. eta vs tors. theta energy: -44.039
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 117
Temperature: 1.150000
Total energy: -513.175412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.175412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.383681 (E_RNA)
where:
Base-Base interactions energy: -370.349
where: short stacking energy: -148.227
Base-Backbone interact. energy: -0.003
local terms energy: -143.032175
where:
bonds (distance) C4'-P energy: -20.665
bonds (distance) P-C4' energy: -25.669
flat angles C4'-P-C4' energy: -27.512
flat angles P-C4'-P energy: -20.546
tors. eta vs tors. theta energy: -48.640
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 117
Temperature: 1.200000
Total energy: -487.391693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.391693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.987441 (E_RNA)
where:
Base-Base interactions energy: -344.935
where: short stacking energy: -138.402
Base-Backbone interact. energy: -0.132
local terms energy: -142.919947
where:
bonds (distance) C4'-P energy: -25.219
bonds (distance) P-C4' energy: -24.629
flat angles C4'-P-C4' energy: -26.819
flat angles P-C4'-P energy: -19.504
tors. eta vs tors. theta energy: -46.749
Dist. restrs. and SS energy: 0.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 117
Temperature: 1.250000
Total energy: -474.076132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.076132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.285973 (E_RNA)
where:
Base-Base interactions energy: -349.022
where: short stacking energy: -131.406
Base-Backbone interact. energy: -0.501
local terms energy: -124.762494
where:
bonds (distance) C4'-P energy: -23.614
bonds (distance) P-C4' energy: -19.398
flat angles C4'-P-C4' energy: -20.837
flat angles P-C4'-P energy: -18.153
tors. eta vs tors. theta energy: -42.761
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 117
Temperature: 1.300000
Total energy: -460.157631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.157631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.954216 (E_RNA)
where:
Base-Base interactions energy: -322.953
where: short stacking energy: -122.350
Base-Backbone interact. energy: -0.132
local terms energy: -139.417058
where:
bonds (distance) C4'-P energy: -29.299
bonds (distance) P-C4' energy: -28.046
flat angles C4'-P-C4' energy: -24.993
flat angles P-C4'-P energy: -16.203
tors. eta vs tors. theta energy: -40.875
Dist. restrs. and SS energy: 0.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.548 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 117
Temperature: 1.350000
Total energy: -436.305279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.305279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.668594 (E_RNA)
where:
Base-Base interactions energy: -312.030
where: short stacking energy: -109.662
Base-Backbone interact. energy: 0.215
local terms energy: -127.915169
where:
bonds (distance) C4'-P energy: -13.468
bonds (distance) P-C4' energy: -24.740
flat angles C4'-P-C4' energy: -30.367
flat angles P-C4'-P energy: -21.863
tors. eta vs tors. theta energy: -37.478
Dist. restrs. and SS energy: 3.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 118
Temperature: 0.900000
Total energy: -549.444425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.444425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.586982 (E_RNA)
where:
Base-Base interactions energy: -381.875
where: short stacking energy: -149.924
Base-Backbone interact. energy: -0.000
local terms energy: -167.711883
where:
bonds (distance) C4'-P energy: -28.408
bonds (distance) P-C4' energy: -33.573
flat angles C4'-P-C4' energy: -32.234
flat angles P-C4'-P energy: -24.002
tors. eta vs tors. theta energy: -49.495
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 118
Temperature: 0.950000
Total energy: -539.724472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.724472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.380513 (E_RNA)
where:
Base-Base interactions energy: -374.876
where: short stacking energy: -145.845
Base-Backbone interact. energy: -0.046
local terms energy: -165.510463
where:
bonds (distance) C4'-P energy: -31.290
bonds (distance) P-C4' energy: -30.713
flat angles C4'-P-C4' energy: -31.149
flat angles P-C4'-P energy: -24.227
tors. eta vs tors. theta energy: -48.132
Dist. restrs. and SS energy: 0.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 118
Temperature: 1.000000
Total energy: -537.600865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.600865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.168802 (E_RNA)
where:
Base-Base interactions energy: -380.246
where: short stacking energy: -152.885
Base-Backbone interact. energy: -0.001
local terms energy: -157.922431
where:
bonds (distance) C4'-P energy: -24.281
bonds (distance) P-C4' energy: -29.391
flat angles C4'-P-C4' energy: -28.289
flat angles P-C4'-P energy: -27.384
tors. eta vs tors. theta energy: -48.577
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 118
Temperature: 1.050000
Total energy: -528.497098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.497098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.947863 (E_RNA)
where:
Base-Base interactions energy: -373.824
where: short stacking energy: -146.333
Base-Backbone interact. energy: -0.026
local terms energy: -155.098785
where:
bonds (distance) C4'-P energy: -24.806
bonds (distance) P-C4' energy: -32.622
flat angles C4'-P-C4' energy: -29.882
flat angles P-C4'-P energy: -20.899
tors. eta vs tors. theta energy: -46.889
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 118
Temperature: 1.100000
Total energy: -513.469409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.469409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.695681 (E_RNA)
where:
Base-Base interactions energy: -374.323
where: short stacking energy: -147.796
Base-Backbone interact. energy: -0.001
local terms energy: -139.371314
where:
bonds (distance) C4'-P energy: -26.028
bonds (distance) P-C4' energy: -22.266
flat angles C4'-P-C4' energy: -28.165
flat angles P-C4'-P energy: -20.060
tors. eta vs tors. theta energy: -42.853
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 118
Temperature: 1.150000
Total energy: -508.858119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.858119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.292170 (E_RNA)
where:
Base-Base interactions energy: -374.356
where: short stacking energy: -147.237
Base-Backbone interact. energy: -0.001
local terms energy: -134.935718
where:
bonds (distance) C4'-P energy: -24.374
bonds (distance) P-C4' energy: -20.289
flat angles C4'-P-C4' energy: -26.944
flat angles P-C4'-P energy: -17.025
tors. eta vs tors. theta energy: -46.305
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 118
Temperature: 1.200000
Total energy: -497.540138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.540138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.202448 (E_RNA)
where:
Base-Base interactions energy: -354.269
where: short stacking energy: -130.215
Base-Backbone interact. energy: -0.004
local terms energy: -143.929429
where:
bonds (distance) C4'-P energy: -26.122
bonds (distance) P-C4' energy: -25.195
flat angles C4'-P-C4' energy: -30.531
flat angles P-C4'-P energy: -14.966
tors. eta vs tors. theta energy: -47.116
Dist. restrs. and SS energy: 0.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 118
Temperature: 1.250000
Total energy: -492.302300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.302300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.830098 (E_RNA)
where:
Base-Base interactions energy: -354.496
where: short stacking energy: -138.533
Base-Backbone interact. energy: 0.284
local terms energy: -138.618392
where:
bonds (distance) C4'-P energy: -19.559
bonds (distance) P-C4' energy: -31.006
flat angles C4'-P-C4' energy: -28.615
flat angles P-C4'-P energy: -16.627
tors. eta vs tors. theta energy: -42.812
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 118
Temperature: 1.300000
Total energy: -434.608951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.608951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.235001 (E_RNA)
where:
Base-Base interactions energy: -319.632
where: short stacking energy: -118.040
Base-Backbone interact. energy: 3.274
local terms energy: -123.876648
where:
bonds (distance) C4'-P energy: -24.559
bonds (distance) P-C4' energy: -24.366
flat angles C4'-P-C4' energy: -32.212
flat angles P-C4'-P energy: -11.438
tors. eta vs tors. theta energy: -31.302
Dist. restrs. and SS energy: 5.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 118
Temperature: 1.350000
Total energy: -445.233451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.233451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.825363 (E_RNA)
where:
Base-Base interactions energy: -324.652
where: short stacking energy: -120.557
Base-Backbone interact. energy: 1.117
local terms energy: -122.289918
where:
bonds (distance) C4'-P energy: -24.612
bonds (distance) P-C4' energy: -25.725
flat angles C4'-P-C4' energy: -18.744
flat angles P-C4'-P energy: -23.321
tors. eta vs tors. theta energy: -29.888
Dist. restrs. and SS energy: 0.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 119
Temperature: 0.900000
Total energy: -546.363318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.363318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.539815 (E_RNA)
where:
Base-Base interactions energy: -382.011
where: short stacking energy: -148.462
Base-Backbone interact. energy: 0.848
local terms energy: -165.376797
where:
bonds (distance) C4'-P energy: -29.082
bonds (distance) P-C4' energy: -32.098
flat angles C4'-P-C4' energy: -30.573
flat angles P-C4'-P energy: -24.566
tors. eta vs tors. theta energy: -49.057
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 119
Temperature: 0.950000
Total energy: -534.293435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.293435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.520976 (E_RNA)
where:
Base-Base interactions energy: -374.608
where: short stacking energy: -150.666
Base-Backbone interact. energy: -0.116
local terms energy: -159.797416
where:
bonds (distance) C4'-P energy: -27.423
bonds (distance) P-C4' energy: -31.562
flat angles C4'-P-C4' energy: -34.153
flat angles P-C4'-P energy: -18.335
tors. eta vs tors. theta energy: -48.324
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 119
Temperature: 1.000000
Total energy: -532.227405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.227405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.008462 (E_RNA)
where:
Base-Base interactions energy: -385.520
where: short stacking energy: -151.600
Base-Backbone interact. energy: -0.005
local terms energy: -147.483571
where:
bonds (distance) C4'-P energy: -23.680
bonds (distance) P-C4' energy: -26.920
flat angles C4'-P-C4' energy: -23.216
flat angles P-C4'-P energy: -25.678
tors. eta vs tors. theta energy: -47.989
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: 4, replica: 3
=====================================
Write number: 119
Temperature: 1.050000
Total energy: -519.319999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.319999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.388997 (E_RNA)
where:
Base-Base interactions energy: -363.136
where: short stacking energy: -143.707
Base-Backbone interact. energy: -0.051
local terms energy: -157.202153
where:
bonds (distance) C4'-P energy: -24.437
bonds (distance) P-C4' energy: -25.224
flat angles C4'-P-C4' energy: -32.627
flat angles P-C4'-P energy: -25.915
tors. eta vs tors. theta energy: -48.999
Dist. restrs. and SS energy: 1.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 119
Temperature: 1.100000
Total energy: -522.163768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.163768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.618221 (E_RNA)
where:
Base-Base interactions energy: -374.213
where: short stacking energy: -149.059
Base-Backbone interact. energy: -0.008
local terms energy: -148.398077
where:
bonds (distance) C4'-P energy: -22.825
bonds (distance) P-C4' energy: -23.688
flat angles C4'-P-C4' energy: -32.538
flat angles P-C4'-P energy: -20.536
tors. eta vs tors. theta energy: -48.811
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: 6, replica: 4
=====================================
Write number: 119
Temperature: 1.150000
Total energy: -503.421881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.421881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.740063 (E_RNA)
where:
Base-Base interactions energy: -357.145
where: short stacking energy: -136.925
Base-Backbone interact. energy: -0.034
local terms energy: -146.560938
where:
bonds (distance) C4'-P energy: -28.529
bonds (distance) P-C4' energy: -30.496
flat angles C4'-P-C4' energy: -23.998
flat angles P-C4'-P energy: -21.484
tors. eta vs tors. theta energy: -42.055
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 119
Temperature: 1.200000
Total energy: -510.102789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.102789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.447956 (E_RNA)
where:
Base-Base interactions energy: -357.412
where: short stacking energy: -129.875
Base-Backbone interact. energy: -0.001
local terms energy: -153.034223
where:
bonds (distance) C4'-P energy: -26.363
bonds (distance) P-C4' energy: -27.022
flat angles C4'-P-C4' energy: -30.602
flat angles P-C4'-P energy: -24.316
tors. eta vs tors. theta energy: -44.731
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: 8, replica: 5
=====================================
Write number: 119
Temperature: 1.250000
Total energy: -484.305989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.305989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.557367 (E_RNA)
where:
Base-Base interactions energy: -349.762
where: short stacking energy: -126.598
Base-Backbone interact. energy: -0.021
local terms energy: -134.773842
where:
bonds (distance) C4'-P energy: -17.794
bonds (distance) P-C4' energy: -25.892
flat angles C4'-P-C4' energy: -30.380
flat angles P-C4'-P energy: -17.658
tors. eta vs tors. theta energy: -43.050
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 119
Temperature: 1.300000
Total energy: -426.458418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.458418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.275261 (E_RNA)
where:
Base-Base interactions energy: -302.649
where: short stacking energy: -103.937
Base-Backbone interact. energy: -0.196
local terms energy: -127.733642
where:
bonds (distance) C4'-P energy: -18.056
bonds (distance) P-C4' energy: -29.594
flat angles C4'-P-C4' energy: -27.423
flat angles P-C4'-P energy: -18.447
tors. eta vs tors. theta energy: -34.214
Dist. restrs. and SS energy: 3.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 119
Temperature: 1.350000
Total energy: -444.569238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.569238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.815262 (E_RNA)
where:
Base-Base interactions energy: -333.088
where: short stacking energy: -126.090
Base-Backbone interact. energy: 4.986
local terms energy: -116.714005
where:
bonds (distance) C4'-P energy: -16.348
bonds (distance) P-C4' energy: -19.507
flat angles C4'-P-C4' energy: -19.739
flat angles P-C4'-P energy: -21.761
tors. eta vs tors. theta energy: -39.359
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 120
Temperature: 0.900000
Total energy: -538.897911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.897911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.487253 (E_RNA)
where:
Base-Base interactions energy: -384.171
where: short stacking energy: -154.877
Base-Backbone interact. energy: -0.022
local terms energy: -155.294332
where:
bonds (distance) C4'-P energy: -23.254
bonds (distance) P-C4' energy: -28.024
flat angles C4'-P-C4' energy: -31.352
flat angles P-C4'-P energy: -24.038
tors. eta vs tors. theta energy: -48.626
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: 2, replica: 1
=====================================
Write number: 120
Temperature: 0.950000
Total energy: -552.941750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.941750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.463884 (E_RNA)
where:
Base-Base interactions energy: -395.111
where: short stacking energy: -160.974
Base-Backbone interact. energy: -0.002
local terms energy: -158.350740
where:
bonds (distance) C4'-P energy: -23.377
bonds (distance) P-C4' energy: -21.178
flat angles C4'-P-C4' energy: -35.312
flat angles P-C4'-P energy: -27.044
tors. eta vs tors. theta energy: -51.441
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 120
Temperature: 1.000000
Total energy: -535.490101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.490101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.995780 (E_RNA)
where:
Base-Base interactions energy: -375.901
where: short stacking energy: -150.096
Base-Backbone interact. energy: -0.001
local terms energy: -160.093189
where:
bonds (distance) C4'-P energy: -25.656
bonds (distance) P-C4' energy: -30.862
flat angles C4'-P-C4' energy: -32.076
flat angles P-C4'-P energy: -23.663
tors. eta vs tors. theta energy: -47.836
Dist. restrs. and SS energy: 0.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 120
Temperature: 1.050000
Total energy: -525.586814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.586814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.999757 (E_RNA)
where:
Base-Base interactions energy: -369.620
where: short stacking energy: -144.722
Base-Backbone interact. energy: -0.145
local terms energy: -156.234515
where:
bonds (distance) C4'-P energy: -24.939
bonds (distance) P-C4' energy: -29.709
flat angles C4'-P-C4' energy: -31.451
flat angles P-C4'-P energy: -23.378
tors. eta vs tors. theta energy: -46.757
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 120
Temperature: 1.100000
Total energy: -523.108371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.108371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.494569 (E_RNA)
where:
Base-Base interactions energy: -368.614
where: short stacking energy: -143.653
Base-Backbone interact. energy: -0.122
local terms energy: -154.758539
where:
bonds (distance) C4'-P energy: -27.723
bonds (distance) P-C4' energy: -28.965
flat angles C4'-P-C4' energy: -29.618
flat angles P-C4'-P energy: -23.213
tors. eta vs tors. theta energy: -45.239
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 120
Temperature: 1.150000
Total energy: -511.559253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.559253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.205995 (E_RNA)
where:
Base-Base interactions energy: -366.977
where: short stacking energy: -142.926
Base-Backbone interact. energy: -0.001
local terms energy: -145.227822
where:
bonds (distance) C4'-P energy: -20.776
bonds (distance) P-C4' energy: -21.092
flat angles C4'-P-C4' energy: -31.081
flat angles P-C4'-P energy: -24.371
tors. eta vs tors. theta energy: -47.908
Dist. restrs. and SS energy: 0.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 120
Temperature: 1.200000
Total energy: -504.870897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.870897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.278804 (E_RNA)
where:
Base-Base interactions energy: -358.110
where: short stacking energy: -141.104
Base-Backbone interact. energy: -0.645
local terms energy: -146.524100
where:
bonds (distance) C4'-P energy: -26.494
bonds (distance) P-C4' energy: -21.967
flat angles C4'-P-C4' energy: -26.886
flat angles P-C4'-P energy: -22.348
tors. eta vs tors. theta energy: -48.830
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 120
Temperature: 1.250000
Total energy: -495.435947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.435947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.816861 (E_RNA)
where:
Base-Base interactions energy: -355.211
where: short stacking energy: -142.297
Base-Backbone interact. energy: -0.202
local terms energy: -141.470816
where:
bonds (distance) C4'-P energy: -22.098
bonds (distance) P-C4' energy: -32.018
flat angles C4'-P-C4' energy: -27.721
flat angles P-C4'-P energy: -15.334
tors. eta vs tors. theta energy: -44.299
Dist. restrs. and SS energy: 1.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 120
Temperature: 1.300000
Total energy: -449.355179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.355179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.002144 (E_RNA)
where:
Base-Base interactions energy: -342.244
where: short stacking energy: -126.190
Base-Backbone interact. energy: 2.202
local terms energy: -109.959910
where:
bonds (distance) C4'-P energy: -20.390
bonds (distance) P-C4' energy: -26.580
flat angles C4'-P-C4' energy: -19.013
flat angles P-C4'-P energy: -9.677
tors. eta vs tors. theta energy: -34.300
Dist. restrs. and SS energy: 0.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 120
Temperature: 1.350000
Total energy: -411.716046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.716046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.518532 (E_RNA)
where:
Base-Base interactions energy: -314.150
where: short stacking energy: -116.657
Base-Backbone interact. energy: -0.407
local terms energy: -98.074229
where:
bonds (distance) C4'-P energy: -16.825
bonds (distance) P-C4' energy: -18.714
flat angles C4'-P-C4' energy: -21.767
flat angles P-C4'-P energy: -11.771
tors. eta vs tors. theta energy: -28.997
Dist. restrs. and SS energy: 0.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 121
Temperature: 0.900000
Total energy: -548.894749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.894749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.000213 (E_RNA)
where:
Base-Base interactions energy: -385.773
where: short stacking energy: -153.527
Base-Backbone interact. energy: -0.007
local terms energy: -163.976122
where:
bonds (distance) C4'-P energy: -29.885
bonds (distance) P-C4' energy: -29.275
flat angles C4'-P-C4' energy: -32.070
flat angles P-C4'-P energy: -25.305
tors. eta vs tors. theta energy: -47.441
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 121
Temperature: 0.950000
Total energy: -546.600432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.600432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.832321 (E_RNA)
where:
Base-Base interactions energy: -383.935
where: short stacking energy: -154.739
Base-Backbone interact. energy: -0.056
local terms energy: -162.841599
where:
bonds (distance) C4'-P energy: -29.241
bonds (distance) P-C4' energy: -29.086
flat angles C4'-P-C4' energy: -30.480
flat angles P-C4'-P energy: -26.304
tors. eta vs tors. theta energy: -47.730
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 121
Temperature: 1.000000
Total energy: -524.954500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.954500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.623774 (E_RNA)
where:
Base-Base interactions energy: -376.195
where: short stacking energy: -152.559
Base-Backbone interact. energy: -0.000
local terms energy: -149.488895
where:
bonds (distance) C4'-P energy: -24.215
bonds (distance) P-C4' energy: -23.313
flat angles C4'-P-C4' energy: -28.953
flat angles P-C4'-P energy: -26.310
tors. eta vs tors. theta energy: -46.697
Dist. restrs. and SS energy: 0.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 121
Temperature: 1.050000
Total energy: -523.590695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.590695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.017543 (E_RNA)
where:
Base-Base interactions energy: -370.636
where: short stacking energy: -142.144
Base-Backbone interact. energy: -0.006
local terms energy: -153.376242
where:
bonds (distance) C4'-P energy: -27.133
bonds (distance) P-C4' energy: -27.468
flat angles C4'-P-C4' energy: -29.621
flat angles P-C4'-P energy: -23.178
tors. eta vs tors. theta energy: -45.976
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: 3
=====================================
Write number: 121
Temperature: 1.100000
Total energy: -540.008437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.008437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.301195 (E_RNA)
where:
Base-Base interactions energy: -382.376
where: short stacking energy: -157.544
Base-Backbone interact. energy: -0.006
local terms energy: -157.919440
where:
bonds (distance) C4'-P energy: -29.808
bonds (distance) P-C4' energy: -24.418
flat angles C4'-P-C4' energy: -31.759
flat angles P-C4'-P energy: -24.164
tors. eta vs tors. theta energy: -47.771
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 121
Temperature: 1.150000
Total energy: -513.637655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.637655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.200149 (E_RNA)
where:
Base-Base interactions energy: -363.592
where: short stacking energy: -144.707
Base-Backbone interact. energy: -0.124
local terms energy: -150.484426
where:
bonds (distance) C4'-P energy: -22.542
bonds (distance) P-C4' energy: -28.585
flat angles C4'-P-C4' energy: -30.538
flat angles P-C4'-P energy: -24.135
tors. eta vs tors. theta energy: -44.684
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 121
Temperature: 1.200000
Total energy: -505.109235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.109235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.329456 (E_RNA)
where:
Base-Base interactions energy: -352.058
where: short stacking energy: -137.834
Base-Backbone interact. energy: -0.003
local terms energy: -153.268252
where:
bonds (distance) C4'-P energy: -26.270
bonds (distance) P-C4' energy: -25.711
flat angles C4'-P-C4' energy: -33.220
flat angles P-C4'-P energy: -22.526
tors. eta vs tors. theta energy: -45.541
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 121
Temperature: 1.250000
Total energy: -487.728112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.728112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.231187 (E_RNA)
where:
Base-Base interactions energy: -348.889
where: short stacking energy: -138.266
Base-Backbone interact. energy: 2.142
local terms energy: -141.483908
where:
bonds (distance) C4'-P energy: -28.391
bonds (distance) P-C4' energy: -22.629
flat angles C4'-P-C4' energy: -23.702
flat angles P-C4'-P energy: -22.579
tors. eta vs tors. theta energy: -44.182
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: 9, replica: 2
=====================================
Write number: 121
Temperature: 1.300000
Total energy: -458.283785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.283785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.771691 (E_RNA)
where:
Base-Base interactions energy: -336.856
where: short stacking energy: -130.398
Base-Backbone interact. energy: 0.052
local terms energy: -123.028426
where:
bonds (distance) C4'-P energy: -23.705
bonds (distance) P-C4' energy: -14.750
flat angles C4'-P-C4' energy: -27.838
flat angles P-C4'-P energy: -16.352
tors. eta vs tors. theta energy: -40.383
Dist. restrs. and SS energy: 1.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 121
Temperature: 1.350000
Total energy: -418.787437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.787437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.506243 (E_RNA)
where:
Base-Base interactions energy: -304.233
where: short stacking energy: -110.978
Base-Backbone interact. energy: -0.755
local terms energy: -116.518169
where:
bonds (distance) C4'-P energy: -23.946
bonds (distance) P-C4' energy: -13.631
flat angles C4'-P-C4' energy: -24.937
flat angles P-C4'-P energy: -22.892
tors. eta vs tors. theta energy: -31.112
Dist. restrs. and SS energy: 2.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 122
Temperature: 0.900000
Total energy: -543.133052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.133052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.285435 (E_RNA)
where:
Base-Base interactions energy: -387.807
where: short stacking energy: -146.077
Base-Backbone interact. energy: -0.010
local terms energy: -155.468877
where:
bonds (distance) C4'-P energy: -25.619
bonds (distance) P-C4' energy: -26.983
flat angles C4'-P-C4' energy: -31.974
flat angles P-C4'-P energy: -23.441
tors. eta vs tors. theta energy: -47.452
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 122
Temperature: 0.950000
Total energy: -543.929697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.929697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.667215 (E_RNA)
where:
Base-Base interactions energy: -383.470
where: short stacking energy: -154.998
Base-Backbone interact. energy: -0.282
local terms energy: -160.915427
where:
bonds (distance) C4'-P energy: -30.263
bonds (distance) P-C4' energy: -29.175
flat angles C4'-P-C4' energy: -27.764
flat angles P-C4'-P energy: -25.927
tors. eta vs tors. theta energy: -47.786
Dist. restrs. and SS energy: 0.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 122
Temperature: 1.000000
Total energy: -540.841866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.841866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.212847 (E_RNA)
where:
Base-Base interactions energy: -374.355
where: short stacking energy: -150.495
Base-Backbone interact. energy: -0.005
local terms energy: -166.851985
where:
bonds (distance) C4'-P energy: -27.912
bonds (distance) P-C4' energy: -34.464
flat angles C4'-P-C4' energy: -31.763
flat angles P-C4'-P energy: -21.182
tors. eta vs tors. theta energy: -51.531
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 122
Temperature: 1.050000
Total energy: -514.485968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.485968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.034569 (E_RNA)
where:
Base-Base interactions energy: -358.799
where: short stacking energy: -144.390
Base-Backbone interact. energy: -0.171
local terms energy: -156.064192
where:
bonds (distance) C4'-P energy: -29.107
bonds (distance) P-C4' energy: -30.548
flat angles C4'-P-C4' energy: -29.658
flat angles P-C4'-P energy: -20.279
tors. eta vs tors. theta energy: -46.472
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: 5, replica: 5
=====================================
Write number: 122
Temperature: 1.100000
Total energy: -528.892952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.892952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.210900 (E_RNA)
where:
Base-Base interactions energy: -386.964
where: short stacking energy: -150.860
Base-Backbone interact. energy: -0.244
local terms energy: -142.002805
where:
bonds (distance) C4'-P energy: -19.946
bonds (distance) P-C4' energy: -25.954
flat angles C4'-P-C4' energy: -27.955
flat angles P-C4'-P energy: -21.158
tors. eta vs tors. theta energy: -46.990
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 122
Temperature: 1.150000
Total energy: -517.612006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.612006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.969199 (E_RNA)
where:
Base-Base interactions energy: -377.060
where: short stacking energy: -145.729
Base-Backbone interact. energy: -0.007
local terms energy: -140.903125
where:
bonds (distance) C4'-P energy: -23.586
bonds (distance) P-C4' energy: -26.244
flat angles C4'-P-C4' energy: -25.236
flat angles P-C4'-P energy: -17.891
tors. eta vs tors. theta energy: -47.945
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 122
Temperature: 1.200000
Total energy: -507.726504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.726504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.625644 (E_RNA)
where:
Base-Base interactions energy: -360.363
where: short stacking energy: -133.158
Base-Backbone interact. energy: -0.007
local terms energy: -148.381412
where:
bonds (distance) C4'-P energy: -18.119
bonds (distance) P-C4' energy: -29.823
flat angles C4'-P-C4' energy: -30.634
flat angles P-C4'-P energy: -23.429
tors. eta vs tors. theta energy: -46.376
Dist. restrs. and SS energy: 0.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 122
Temperature: 1.250000
Total energy: -493.574938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.574938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.902654 (E_RNA)
where:
Base-Base interactions energy: -349.085
where: short stacking energy: -132.756
Base-Backbone interact. energy: -0.010
local terms energy: -144.807338
where:
bonds (distance) C4'-P energy: -19.867
bonds (distance) P-C4' energy: -26.083
flat angles C4'-P-C4' energy: -26.538
flat angles P-C4'-P energy: -27.238
tors. eta vs tors. theta energy: -45.082
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 122
Temperature: 1.300000
Total energy: -443.922381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.922381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.076448 (E_RNA)
where:
Base-Base interactions energy: -322.657
where: short stacking energy: -121.155
Base-Backbone interact. energy: 1.093
local terms energy: -123.936425
where:
bonds (distance) C4'-P energy: -24.405
bonds (distance) P-C4' energy: -29.124
flat angles C4'-P-C4' energy: -20.548
flat angles P-C4'-P energy: -13.184
tors. eta vs tors. theta energy: -36.675
Dist. restrs. and SS energy: 1.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 122
Temperature: 1.350000
Total energy: -437.325940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.325940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.097451 (E_RNA)
where:
Base-Base interactions energy: -324.477
where: short stacking energy: -129.711
Base-Backbone interact. energy: -0.410
local terms energy: -117.210885
where:
bonds (distance) C4'-P energy: -14.977
bonds (distance) P-C4' energy: -22.970
flat angles C4'-P-C4' energy: -25.791
flat angles P-C4'-P energy: -17.739
tors. eta vs tors. theta energy: -35.733
Dist. restrs. and SS energy: 4.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 123
Temperature: 0.900000
Total energy: -544.261697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.261697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.342768 (E_RNA)
where:
Base-Base interactions energy: -385.365
where: short stacking energy: -150.961
Base-Backbone interact. energy: -0.007
local terms energy: -159.629006
where:
bonds (distance) C4'-P energy: -27.964
bonds (distance) P-C4' energy: -31.593
flat angles C4'-P-C4' energy: -31.248
flat angles P-C4'-P energy: -20.553
tors. eta vs tors. theta energy: -48.271
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 123
Temperature: 0.950000
Total energy: -537.894222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.894222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.042313 (E_RNA)
where:
Base-Base interactions energy: -385.214
where: short stacking energy: -153.224
Base-Backbone interact. energy: -0.221
local terms energy: -152.607207
where:
bonds (distance) C4'-P energy: -23.102
bonds (distance) P-C4' energy: -29.817
flat angles C4'-P-C4' energy: -29.491
flat angles P-C4'-P energy: -21.771
tors. eta vs tors. theta energy: -48.426
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 123
Temperature: 1.000000
Total energy: -522.252630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.252630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.666000 (E_RNA)
where:
Base-Base interactions energy: -371.927
where: short stacking energy: -149.030
Base-Backbone interact. energy: -0.245
local terms energy: -150.493666
where:
bonds (distance) C4'-P energy: -24.864
bonds (distance) P-C4' energy: -27.928
flat angles C4'-P-C4' energy: -31.512
flat angles P-C4'-P energy: -21.657
tors. eta vs tors. theta energy: -44.531
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 123
Temperature: 1.050000
Total energy: -523.020586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.020586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.245537 (E_RNA)
where:
Base-Base interactions energy: -368.021
where: short stacking energy: -142.366
Base-Backbone interact. energy: -0.004
local terms energy: -155.220040
where:
bonds (distance) C4'-P energy: -22.649
bonds (distance) P-C4' energy: -33.128
flat angles C4'-P-C4' energy: -29.755
flat angles P-C4'-P energy: -21.721
tors. eta vs tors. theta energy: -47.968
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: 9
=====================================
Write number: 123
Temperature: 1.100000
Total energy: -493.488327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.488327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.930215 (E_RNA)
where:
Base-Base interactions energy: -354.610
where: short stacking energy: -134.733
Base-Backbone interact. energy: -0.088
local terms energy: -139.231948
where:
bonds (distance) C4'-P energy: -27.820
bonds (distance) P-C4' energy: -16.655
flat angles C4'-P-C4' energy: -30.365
flat angles P-C4'-P energy: -22.028
tors. eta vs tors. theta energy: -42.365
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: 6, replica: 3
=====================================
Write number: 123
Temperature: 1.150000
Total energy: -516.044247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.044247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.391652 (E_RNA)
where:
Base-Base interactions energy: -363.775
where: short stacking energy: -145.747
Base-Backbone interact. energy: -0.274
local terms energy: -152.343063
where:
bonds (distance) C4'-P energy: -22.893
bonds (distance) P-C4' energy: -25.253
flat angles C4'-P-C4' energy: -32.505
flat angles P-C4'-P energy: -22.130
tors. eta vs tors. theta energy: -49.562
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 123
Temperature: 1.200000
Total energy: -495.866230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.866230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.458383 (E_RNA)
where:
Base-Base interactions energy: -343.100
where: short stacking energy: -131.004
Base-Backbone interact. energy: -0.594
local terms energy: -152.989834
where:
bonds (distance) C4'-P energy: -26.176
bonds (distance) P-C4' energy: -28.724
flat angles C4'-P-C4' energy: -32.185
flat angles P-C4'-P energy: -23.550
tors. eta vs tors. theta energy: -42.355
Dist. restrs. and SS energy: 0.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 123
Temperature: 1.250000
Total energy: -483.185192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.185192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.743628 (E_RNA)
where:
Base-Base interactions energy: -350.408
where: short stacking energy: -138.101
Base-Backbone interact. energy: -0.018
local terms energy: -133.317236
where:
bonds (distance) C4'-P energy: -23.875
bonds (distance) P-C4' energy: -13.871
flat angles C4'-P-C4' energy: -29.159
flat angles P-C4'-P energy: -23.198
tors. eta vs tors. theta energy: -43.213
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 123
Temperature: 1.300000
Total energy: -438.285302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.285302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.870726 (E_RNA)
where:
Base-Base interactions energy: -322.292
where: short stacking energy: -114.406
Base-Backbone interact. energy: -0.014
local terms energy: -116.564873
where:
bonds (distance) C4'-P energy: -15.849
bonds (distance) P-C4' energy: -24.434
flat angles C4'-P-C4' energy: -31.766
flat angles P-C4'-P energy: -8.092
tors. eta vs tors. theta energy: -36.424
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 123
Temperature: 1.350000
Total energy: -419.162645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.162645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.295335 (E_RNA)
where:
Base-Base interactions energy: -301.442
where: short stacking energy: -104.050
Base-Backbone interact. energy: -0.286
local terms energy: -118.567474
where:
bonds (distance) C4'-P energy: -20.758
bonds (distance) P-C4' energy: -27.213
flat angles C4'-P-C4' energy: -25.874
flat angles P-C4'-P energy: -14.524
tors. eta vs tors. theta energy: -30.198
Dist. restrs. and SS energy: 1.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 124
Temperature: 0.900000
Total energy: -551.029870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.029870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.842151 (E_RNA)
where:
Base-Base interactions energy: -389.442
where: short stacking energy: -148.548
Base-Backbone interact. energy: -0.013
local terms energy: -162.386238
where:
bonds (distance) C4'-P energy: -31.215
bonds (distance) P-C4' energy: -28.766
flat angles C4'-P-C4' energy: -30.724
flat angles P-C4'-P energy: -23.883
tors. eta vs tors. theta energy: -47.799
Dist. restrs. and SS energy: 0.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 124
Temperature: 0.950000
Total energy: -533.363687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.363687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.720231 (E_RNA)
where:
Base-Base interactions energy: -378.780
where: short stacking energy: -148.921
Base-Backbone interact. energy: 0.838
local terms energy: -155.777619
where:
bonds (distance) C4'-P energy: -26.446
bonds (distance) P-C4' energy: -24.312
flat angles C4'-P-C4' energy: -31.692
flat angles P-C4'-P energy: -25.821
tors. eta vs tors. theta energy: -47.506
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 124
Temperature: 1.000000
Total energy: -531.886874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.886874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.339915 (E_RNA)
where:
Base-Base interactions energy: -378.616
where: short stacking energy: -144.047
Base-Backbone interact. energy: -0.003
local terms energy: -153.721031
where:
bonds (distance) C4'-P energy: -26.778
bonds (distance) P-C4' energy: -28.973
flat angles C4'-P-C4' energy: -30.120
flat angles P-C4'-P energy: -21.066
tors. eta vs tors. theta energy: -46.784
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 124
Temperature: 1.050000
Total energy: -518.799400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.799400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.049157 (E_RNA)
where:
Base-Base interactions energy: -368.070
where: short stacking energy: -147.506
Base-Backbone interact. energy: -0.008
local terms energy: -150.971760
where:
bonds (distance) C4'-P energy: -24.206
bonds (distance) P-C4' energy: -20.009
flat angles C4'-P-C4' energy: -35.463
flat angles P-C4'-P energy: -21.228
tors. eta vs tors. theta energy: -50.066
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 124
Temperature: 1.100000
Total energy: -524.137292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.137292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.554441 (E_RNA)
where:
Base-Base interactions energy: -366.361
where: short stacking energy: -149.268
Base-Backbone interact. energy: -0.199
local terms energy: -157.994062
where:
bonds (distance) C4'-P energy: -28.702
bonds (distance) P-C4' energy: -25.511
flat angles C4'-P-C4' energy: -31.510
flat angles P-C4'-P energy: -22.840
tors. eta vs tors. theta energy: -49.430
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 124
Temperature: 1.150000
Total energy: -510.119308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.119308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.368264 (E_RNA)
where:
Base-Base interactions energy: -368.544
where: short stacking energy: -138.805
Base-Backbone interact. energy: 0.026
local terms energy: -141.850776
where:
bonds (distance) C4'-P energy: -19.010
bonds (distance) P-C4' energy: -27.254
flat angles C4'-P-C4' energy: -26.873
flat angles P-C4'-P energy: -20.520
tors. eta vs tors. theta energy: -48.193
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 124
Temperature: 1.200000
Total energy: -492.230469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.230469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.716523 (E_RNA)
where:
Base-Base interactions energy: -340.749
where: short stacking energy: -126.418
Base-Backbone interact. energy: 1.028
local terms energy: -152.995286
where:
bonds (distance) C4'-P energy: -27.083
bonds (distance) P-C4' energy: -25.746
flat angles C4'-P-C4' energy: -34.554
flat angles P-C4'-P energy: -21.669
tors. eta vs tors. theta energy: -43.942
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: 8, replica: 10
=====================================
Write number: 124
Temperature: 1.250000
Total energy: -497.541600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.541600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.152696 (E_RNA)
where:
Base-Base interactions energy: -368.199
where: short stacking energy: -140.952
Base-Backbone interact. energy: -0.018
local terms energy: -129.936253
where:
bonds (distance) C4'-P energy: -19.358
bonds (distance) P-C4' energy: -19.122
flat angles C4'-P-C4' energy: -26.411
flat angles P-C4'-P energy: -18.996
tors. eta vs tors. theta energy: -46.049
Dist. restrs. and SS energy: 0.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 124
Temperature: 1.300000
Total energy: -422.410889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.410889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.030714 (E_RNA)
where:
Base-Base interactions energy: -307.028
where: short stacking energy: -103.702
Base-Backbone interact. energy: 0.739
local terms energy: -119.852306
where:
bonds (distance) C4'-P energy: -16.982
bonds (distance) P-C4' energy: -19.719
flat angles C4'-P-C4' energy: -27.286
flat angles P-C4'-P energy: -21.975
tors. eta vs tors. theta energy: -33.890
Dist. restrs. and SS energy: 3.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 124
Temperature: 1.350000
Total energy: -439.486228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.486228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.694254 (E_RNA)
where:
Base-Base interactions energy: -323.007
where: short stacking energy: -116.259
Base-Backbone interact. energy: -0.039
local terms energy: -117.647768
where:
bonds (distance) C4'-P energy: -14.513
bonds (distance) P-C4' energy: -24.468
flat angles C4'-P-C4' energy: -28.773
flat angles P-C4'-P energy: -12.191
tors. eta vs tors. theta energy: -37.703
Dist. restrs. and SS energy: 1.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 125
Temperature: 0.900000
Total energy: -550.004777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.004777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.266985 (E_RNA)
where:
Base-Base interactions energy: -383.450
where: short stacking energy: -142.846
Base-Backbone interact. energy: -0.345
local terms energy: -166.471763
where:
bonds (distance) C4'-P energy: -31.774
bonds (distance) P-C4' energy: -27.729
flat angles C4'-P-C4' energy: -30.525
flat angles P-C4'-P energy: -25.417
tors. eta vs tors. theta energy: -51.026
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 125
Temperature: 0.950000
Total energy: -533.723671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.723671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.903014 (E_RNA)
where:
Base-Base interactions energy: -381.057
where: short stacking energy: -151.205
Base-Backbone interact. energy: -0.022
local terms energy: -153.092242
where:
bonds (distance) C4'-P energy: -24.545
bonds (distance) P-C4' energy: -26.043
flat angles C4'-P-C4' energy: -31.475
flat angles P-C4'-P energy: -22.494
tors. eta vs tors. theta energy: -48.536
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 125
Temperature: 1.000000
Total energy: -532.837522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.837522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.905156 (E_RNA)
where:
Base-Base interactions energy: -371.125
where: short stacking energy: -146.595
Base-Backbone interact. energy: -0.033
local terms energy: -161.746657
where:
bonds (distance) C4'-P energy: -32.346
bonds (distance) P-C4' energy: -27.248
flat angles C4'-P-C4' energy: -32.151
flat angles P-C4'-P energy: -22.713
tors. eta vs tors. theta energy: -47.290
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 125
Temperature: 1.050000
Total energy: -527.910366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.910366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.341089 (E_RNA)
where:
Base-Base interactions energy: -369.308
where: short stacking energy: -148.780
Base-Backbone interact. energy: -0.013
local terms energy: -159.020084
where:
bonds (distance) C4'-P energy: -30.571
bonds (distance) P-C4' energy: -27.427
flat angles C4'-P-C4' energy: -30.661
flat angles P-C4'-P energy: -23.315
tors. eta vs tors. theta energy: -47.047
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 125
Temperature: 1.100000
Total energy: -525.359026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.359026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.499344 (E_RNA)
where:
Base-Base interactions energy: -374.670
where: short stacking energy: -150.809
Base-Backbone interact. energy: -0.002
local terms energy: -150.826969
where:
bonds (distance) C4'-P energy: -22.866
bonds (distance) P-C4' energy: -24.581
flat angles C4'-P-C4' energy: -31.582
flat angles P-C4'-P energy: -22.053
tors. eta vs tors. theta energy: -49.746
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 125
Temperature: 1.150000
Total energy: -507.794995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.794995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.575825 (E_RNA)
where:
Base-Base interactions energy: -355.581
where: short stacking energy: -141.191
Base-Backbone interact. energy: -0.097
local terms energy: -152.897136
where:
bonds (distance) C4'-P energy: -27.104
bonds (distance) P-C4' energy: -29.058
flat angles C4'-P-C4' energy: -31.630
flat angles P-C4'-P energy: -23.013
tors. eta vs tors. theta energy: -42.092
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: 7, replica: 9
=====================================
Write number: 125
Temperature: 1.200000
Total energy: -494.877420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.877420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.432747 (E_RNA)
where:
Base-Base interactions energy: -358.504
where: short stacking energy: -137.780
Base-Backbone interact. energy: -0.005
local terms energy: -137.024939
where:
bonds (distance) C4'-P energy: -19.815
bonds (distance) P-C4' energy: -30.443
flat angles C4'-P-C4' energy: -24.680
flat angles P-C4'-P energy: -18.146
tors. eta vs tors. theta energy: -43.941
Dist. restrs. and SS energy: 0.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 125
Temperature: 1.250000
Total energy: -442.727335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.727335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.673413 (E_RNA)
where:
Base-Base interactions energy: -331.129
where: short stacking energy: -123.957
Base-Backbone interact. energy: 4.480
local terms energy: -117.025014
where:
bonds (distance) C4'-P energy: -19.271
bonds (distance) P-C4' energy: -25.053
flat angles C4'-P-C4' energy: -21.453
flat angles P-C4'-P energy: -16.850
tors. eta vs tors. theta energy: -34.398
Dist. restrs. and SS energy: 0.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 125
Temperature: 1.300000
Total energy: -474.004066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.004066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.139976 (E_RNA)
where:
Base-Base interactions energy: -345.221
where: short stacking energy: -127.012
Base-Backbone interact. energy: 0.367
local terms energy: -129.306650
where:
bonds (distance) C4'-P energy: -18.515
bonds (distance) P-C4' energy: -26.446
flat angles C4'-P-C4' energy: -23.308
flat angles P-C4'-P energy: -19.387
tors. eta vs tors. theta energy: -41.651
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 125
Temperature: 1.350000
Total energy: -420.787044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.787044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.808061 (E_RNA)
where:
Base-Base interactions energy: -312.099
where: short stacking energy: -115.582
Base-Backbone interact. energy: -0.060
local terms energy: -109.648824
where:
bonds (distance) C4'-P energy: -27.883
bonds (distance) P-C4' energy: -21.438
flat angles C4'-P-C4' energy: -18.533
flat angles P-C4'-P energy: -9.205
tors. eta vs tors. theta energy: -32.590
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: 1, replica: 4
=====================================
Write number: 126
Temperature: 0.900000
Total energy: -541.198656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.198656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.255945 (E_RNA)
where:
Base-Base interactions energy: -388.581
where: short stacking energy: -152.758
Base-Backbone interact. energy: -0.012
local terms energy: -152.663551
where:
bonds (distance) C4'-P energy: -26.554
bonds (distance) P-C4' energy: -25.645
flat angles C4'-P-C4' energy: -29.622
flat angles P-C4'-P energy: -22.801
tors. eta vs tors. theta energy: -48.042
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 126
Temperature: 0.950000
Total energy: -533.752439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.752439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.568692 (E_RNA)
where:
Base-Base interactions energy: -374.853
where: short stacking energy: -145.595
Base-Backbone interact. energy: -0.004
local terms energy: -160.308531
where:
bonds (distance) C4'-P energy: -31.236
bonds (distance) P-C4' energy: -26.305
flat angles C4'-P-C4' energy: -34.930
flat angles P-C4'-P energy: -20.592
tors. eta vs tors. theta energy: -47.246
Dist. restrs. and SS energy: 0.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 126
Temperature: 1.000000
Total energy: -544.381035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.381035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.440403 (E_RNA)
where:
Base-Base interactions energy: -378.590
where: short stacking energy: -146.062
Base-Backbone interact. energy: -0.016
local terms energy: -165.834598
where:
bonds (distance) C4'-P energy: -31.185
bonds (distance) P-C4' energy: -31.498
flat angles C4'-P-C4' energy: -35.453
flat angles P-C4'-P energy: -20.617
tors. eta vs tors. theta energy: -47.082
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 126
Temperature: 1.050000
Total energy: -532.386648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.386648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.222758 (E_RNA)
where:
Base-Base interactions energy: -373.474
where: short stacking energy: -145.453
Base-Backbone interact. energy: -0.001
local terms energy: -159.748133
where:
bonds (distance) C4'-P energy: -24.230
bonds (distance) P-C4' energy: -30.973
flat angles C4'-P-C4' energy: -32.114
flat angles P-C4'-P energy: -25.507
tors. eta vs tors. theta energy: -46.923
Dist. restrs. and SS energy: 0.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 126
Temperature: 1.100000
Total energy: -509.555836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.555836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.334718 (E_RNA)
where:
Base-Base interactions energy: -363.747
where: short stacking energy: -141.896
Base-Backbone interact. energy: -0.002
local terms energy: -147.585847
where:
bonds (distance) C4'-P energy: -22.319
bonds (distance) P-C4' energy: -29.016
flat angles C4'-P-C4' energy: -25.071
flat angles P-C4'-P energy: -24.920
tors. eta vs tors. theta energy: -46.261
Dist. restrs. and SS energy: 1.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 126
Temperature: 1.150000
Total energy: -507.686703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.686703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.890050 (E_RNA)
where:
Base-Base interactions energy: -376.299
where: short stacking energy: -147.314
Base-Backbone interact. energy: -0.487
local terms energy: -132.120059
where:
bonds (distance) C4'-P energy: -17.744
bonds (distance) P-C4' energy: -15.657
flat angles C4'-P-C4' energy: -33.205
flat angles P-C4'-P energy: -18.936
tors. eta vs tors. theta energy: -46.577
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.016 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 126
Temperature: 1.200000
Total energy: -495.367941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.367941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.494834 (E_RNA)
where:
Base-Base interactions energy: -363.226
where: short stacking energy: -138.917
Base-Backbone interact. energy: 1.330
local terms energy: -133.626654
where:
bonds (distance) C4'-P energy: -27.187
bonds (distance) P-C4' energy: -19.056
flat angles C4'-P-C4' energy: -21.576
flat angles P-C4'-P energy: -21.173
tors. eta vs tors. theta energy: -44.635
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 126
Temperature: 1.250000
Total energy: -424.578528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.578528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.750607 (E_RNA)
where:
Base-Base interactions energy: -307.253
where: short stacking energy: -111.199
Base-Backbone interact. energy: -0.620
local terms energy: -120.247892
where:
bonds (distance) C4'-P energy: -25.916
bonds (distance) P-C4' energy: -15.108
flat angles C4'-P-C4' energy: -27.037
flat angles P-C4'-P energy: -22.368
tors. eta vs tors. theta energy: -29.819
Dist. restrs. and SS energy: 3.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 126
Temperature: 1.300000
Total energy: -432.500527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.500527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.272980 (E_RNA)
where:
Base-Base interactions energy: -312.933
where: short stacking energy: -122.219
Base-Backbone interact. energy: -0.038
local terms energy: -123.605563
where:
bonds (distance) C4'-P energy: -22.729
bonds (distance) P-C4' energy: -18.888
flat angles C4'-P-C4' energy: -23.984
flat angles P-C4'-P energy: -19.539
tors. eta vs tors. theta energy: -38.466
Dist. restrs. and SS energy: 3.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 126
Temperature: 1.350000
Total energy: -475.372310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.372310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.872486 (E_RNA)
where:
Base-Base interactions energy: -348.534
where: short stacking energy: -137.063
Base-Backbone interact. energy: -0.071
local terms energy: -127.267725
where:
bonds (distance) C4'-P energy: -22.210
bonds (distance) P-C4' energy: -22.152
flat angles C4'-P-C4' energy: -27.517
flat angles P-C4'-P energy: -12.832
tors. eta vs tors. theta energy: -42.556
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: 1, replica: 4
=====================================
Write number: 127
Temperature: 0.900000
Total energy: -542.587788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.587788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.034184 (E_RNA)
where:
Base-Base interactions energy: -381.258
where: short stacking energy: -150.544
Base-Backbone interact. energy: -0.001
local terms energy: -161.775470
where:
bonds (distance) C4'-P energy: -28.144
bonds (distance) P-C4' energy: -30.582
flat angles C4'-P-C4' energy: -33.767
flat angles P-C4'-P energy: -22.552
tors. eta vs tors. theta energy: -46.731
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: 2, replica: 1
=====================================
Write number: 127
Temperature: 0.950000
Total energy: -537.516206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.516206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.902058 (E_RNA)
where:
Base-Base interactions energy: -381.411
where: short stacking energy: -149.106
Base-Backbone interact. energy: -0.158
local terms energy: -156.436316
where:
bonds (distance) C4'-P energy: -29.755
bonds (distance) P-C4' energy: -24.328
flat angles C4'-P-C4' energy: -31.389
flat angles P-C4'-P energy: -23.689
tors. eta vs tors. theta energy: -47.275
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 127
Temperature: 1.000000
Total energy: -533.210071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.210071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.372433 (E_RNA)
where:
Base-Base interactions energy: -376.229
where: short stacking energy: -148.959
Base-Backbone interact. energy: -0.075
local terms energy: -157.068190
where:
bonds (distance) C4'-P energy: -26.257
bonds (distance) P-C4' energy: -24.912
flat angles C4'-P-C4' energy: -32.458
flat angles P-C4'-P energy: -24.460
tors. eta vs tors. theta energy: -48.980
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 127
Temperature: 1.050000
Total energy: -521.049064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.049064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.480053 (E_RNA)
where:
Base-Base interactions energy: -375.857
where: short stacking energy: -151.671
Base-Backbone interact. energy: -0.081
local terms energy: -148.337057
where:
bonds (distance) C4'-P energy: -28.032
bonds (distance) P-C4' energy: -18.969
flat angles C4'-P-C4' energy: -29.007
flat angles P-C4'-P energy: -22.352
tors. eta vs tors. theta energy: -49.978
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.794 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 127
Temperature: 1.100000
Total energy: -525.026535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.026535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.505355 (E_RNA)
where:
Base-Base interactions energy: -376.567
where: short stacking energy: -147.031
Base-Backbone interact. energy: -0.003
local terms energy: -148.936202
where:
bonds (distance) C4'-P energy: -16.287
bonds (distance) P-C4' energy: -29.624
flat angles C4'-P-C4' energy: -31.871
flat angles P-C4'-P energy: -23.570
tors. eta vs tors. theta energy: -47.585
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 127
Temperature: 1.150000
Total energy: -504.794932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.794932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.228955 (E_RNA)
where:
Base-Base interactions energy: -365.563
where: short stacking energy: -144.228
Base-Backbone interact. energy: -0.567
local terms energy: -139.099149
where:
bonds (distance) C4'-P energy: -24.834
bonds (distance) P-C4' energy: -22.062
flat angles C4'-P-C4' energy: -30.454
flat angles P-C4'-P energy: -17.633
tors. eta vs tors. theta energy: -44.116
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 127
Temperature: 1.200000
Total energy: -502.904926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.904926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.288315 (E_RNA)
where:
Base-Base interactions energy: -364.067
where: short stacking energy: -139.197
Base-Backbone interact. energy: -0.001
local terms energy: -139.220310
where:
bonds (distance) C4'-P energy: -19.590
bonds (distance) P-C4' energy: -28.404
flat angles C4'-P-C4' energy: -27.586
flat angles P-C4'-P energy: -17.446
tors. eta vs tors. theta energy: -46.194
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 127
Temperature: 1.250000
Total energy: -444.090521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.090521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.279066 (E_RNA)
where:
Base-Base interactions energy: -315.754
where: short stacking energy: -118.027
Base-Backbone interact. energy: 1.760
local terms energy: -131.505058
where:
bonds (distance) C4'-P energy: -21.392
bonds (distance) P-C4' energy: -24.492
flat angles C4'-P-C4' energy: -31.472
flat angles P-C4'-P energy: -19.705
tors. eta vs tors. theta energy: -34.445
Dist. restrs. and SS energy: 1.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 127
Temperature: 1.300000
Total energy: -418.513914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.513914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.412968 (E_RNA)
where:
Base-Base interactions energy: -307.931
where: short stacking energy: -109.748
Base-Backbone interact. energy: -1.768
local terms energy: -110.713104
where:
bonds (distance) C4'-P energy: -18.069
bonds (distance) P-C4' energy: -18.972
flat angles C4'-P-C4' energy: -19.789
flat angles P-C4'-P energy: -20.650
tors. eta vs tors. theta energy: -33.233
Dist. restrs. and SS energy: 1.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 127
Temperature: 1.350000
Total energy: -471.330453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.330453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.890649 (E_RNA)
where:
Base-Base interactions energy: -336.982
where: short stacking energy: -130.348
Base-Backbone interact. energy: -0.308
local terms energy: -134.600499
where:
bonds (distance) C4'-P energy: -22.233
bonds (distance) P-C4' energy: -23.575
flat angles C4'-P-C4' energy: -25.172
flat angles P-C4'-P energy: -19.908
tors. eta vs tors. theta energy: -43.713
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 128
Temperature: 0.900000
Total energy: -551.152940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.152940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.573597 (E_RNA)
where:
Base-Base interactions energy: -380.418
where: short stacking energy: -155.966
Base-Backbone interact. energy: -0.003
local terms energy: -171.152671
where:
bonds (distance) C4'-P energy: -30.564
bonds (distance) P-C4' energy: -30.403
flat angles C4'-P-C4' energy: -30.579
flat angles P-C4'-P energy: -29.452
tors. eta vs tors. theta energy: -50.154
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 128
Temperature: 0.950000
Total energy: -530.839452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.839452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.028387 (E_RNA)
where:
Base-Base interactions energy: -383.606
where: short stacking energy: -143.522
Base-Backbone interact. energy: -0.599
local terms energy: -146.823287
where:
bonds (distance) C4'-P energy: -18.864
bonds (distance) P-C4' energy: -26.937
flat angles C4'-P-C4' energy: -30.408
flat angles P-C4'-P energy: -24.289
tors. eta vs tors. theta energy: -46.326
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 128
Temperature: 1.000000
Total energy: -535.938717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.938717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.714941 (E_RNA)
where:
Base-Base interactions energy: -370.381
where: short stacking energy: -151.020
Base-Backbone interact. energy: -0.002
local terms energy: -166.332281
where:
bonds (distance) C4'-P energy: -29.780
bonds (distance) P-C4' energy: -27.613
flat angles C4'-P-C4' energy: -33.680
flat angles P-C4'-P energy: -25.233
tors. eta vs tors. theta energy: -50.026
Dist. restrs. and SS energy: 0.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 128
Temperature: 1.050000
Total energy: -532.329729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.329729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.513147 (E_RNA)
where:
Base-Base interactions energy: -376.668
where: short stacking energy: -153.966
Base-Backbone interact. energy: -0.002
local terms energy: -155.843093
where:
bonds (distance) C4'-P energy: -26.131
bonds (distance) P-C4' energy: -22.755
flat angles C4'-P-C4' energy: -32.401
flat angles P-C4'-P energy: -26.642
tors. eta vs tors. theta energy: -47.915
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 128
Temperature: 1.100000
Total energy: -523.570963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.570963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.979381 (E_RNA)
where:
Base-Base interactions energy: -360.720
where: short stacking energy: -143.165
Base-Backbone interact. energy: -0.239
local terms energy: -163.020169
where:
bonds (distance) C4'-P energy: -33.769
bonds (distance) P-C4' energy: -29.882
flat angles C4'-P-C4' energy: -25.720
flat angles P-C4'-P energy: -24.430
tors. eta vs tors. theta energy: -49.219
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 128
Temperature: 1.150000
Total energy: -500.812723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.812723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.910566 (E_RNA)
where:
Base-Base interactions energy: -367.527
where: short stacking energy: -144.125
Base-Backbone interact. energy: -0.057
local terms energy: -133.327185
where:
bonds (distance) C4'-P energy: -20.438
bonds (distance) P-C4' energy: -19.750
flat angles C4'-P-C4' energy: -28.270
flat angles P-C4'-P energy: -20.191
tors. eta vs tors. theta energy: -44.677
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: 7, replica: 5
=====================================
Write number: 128
Temperature: 1.200000
Total energy: -495.357997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.357997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.062854 (E_RNA)
where:
Base-Base interactions energy: -355.699
where: short stacking energy: -140.656
Base-Backbone interact. energy: -0.010
local terms energy: -140.352905
where:
bonds (distance) C4'-P energy: -25.737
bonds (distance) P-C4' energy: -24.901
flat angles C4'-P-C4' energy: -23.517
flat angles P-C4'-P energy: -22.838
tors. eta vs tors. theta energy: -43.360
Dist. restrs. and SS energy: 0.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 128
Temperature: 1.250000
Total energy: -449.868513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.868513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.097214 (E_RNA)
where:
Base-Base interactions energy: -332.316
where: short stacking energy: -117.999
Base-Backbone interact. energy: 0.681
local terms energy: -120.113045
where:
bonds (distance) C4'-P energy: -21.770
bonds (distance) P-C4' energy: -17.856
flat angles C4'-P-C4' energy: -27.922
flat angles P-C4'-P energy: -17.505
tors. eta vs tors. theta energy: -35.060
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.651 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 128
Temperature: 1.300000
Total energy: -480.932490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.932490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.347592 (E_RNA)
where:
Base-Base interactions energy: -349.644
where: short stacking energy: -145.514
Base-Backbone interact. energy: -0.002
local terms energy: -131.701728
where:
bonds (distance) C4'-P energy: -25.762
bonds (distance) P-C4' energy: -16.086
flat angles C4'-P-C4' energy: -23.257
flat angles P-C4'-P energy: -20.348
tors. eta vs tors. theta energy: -46.249
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 128
Temperature: 1.350000
Total energy: -410.514733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.514733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.306175 (E_RNA)
where:
Base-Base interactions energy: -287.940
where: short stacking energy: -99.178
Base-Backbone interact. energy: 0.648
local terms energy: -124.013870
where:
bonds (distance) C4'-P energy: -20.360
bonds (distance) P-C4' energy: -26.399
flat angles C4'-P-C4' energy: -24.343
flat angles P-C4'-P energy: -18.019
tors. eta vs tors. theta energy: -34.894
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: 1, replica: 1
=====================================
Write number: 129
Temperature: 0.900000
Total energy: -549.321017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.321017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.183251 (E_RNA)
where:
Base-Base interactions energy: -392.979
where: short stacking energy: -150.370
Base-Backbone interact. energy: -0.277
local terms energy: -156.927601
where:
bonds (distance) C4'-P energy: -25.738
bonds (distance) P-C4' energy: -28.903
flat angles C4'-P-C4' energy: -29.256
flat angles P-C4'-P energy: -26.089
tors. eta vs tors. theta energy: -46.941
Dist. restrs. and SS energy: 0.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 129
Temperature: 0.950000
Total energy: -517.129079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.129079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.412473 (E_RNA)
where:
Base-Base interactions energy: -365.751
where: short stacking energy: -141.334
Base-Backbone interact. energy: -0.005
local terms energy: -151.656622
where:
bonds (distance) C4'-P energy: -29.531
bonds (distance) P-C4' energy: -30.615
flat angles C4'-P-C4' energy: -32.281
flat angles P-C4'-P energy: -17.583
tors. eta vs tors. theta energy: -41.647
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 129
Temperature: 1.000000
Total energy: -511.377396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.377396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.694814 (E_RNA)
where:
Base-Base interactions energy: -358.932
where: short stacking energy: -141.616
Base-Backbone interact. energy: -0.001
local terms energy: -152.762229
where:
bonds (distance) C4'-P energy: -28.838
bonds (distance) P-C4' energy: -22.571
flat angles C4'-P-C4' energy: -30.495
flat angles P-C4'-P energy: -23.144
tors. eta vs tors. theta energy: -47.714
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 129
Temperature: 1.050000
Total energy: -527.374435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.374435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.990425 (E_RNA)
where:
Base-Base interactions energy: -382.662
where: short stacking energy: -147.705
Base-Backbone interact. energy: -0.004
local terms energy: -145.324747
where:
bonds (distance) C4'-P energy: -26.508
bonds (distance) P-C4' energy: -19.357
flat angles C4'-P-C4' energy: -28.507
flat angles P-C4'-P energy: -22.166
tors. eta vs tors. theta energy: -48.788
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: 9
=====================================
Write number: 129
Temperature: 1.100000
Total energy: -519.371084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.371084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.048337 (E_RNA)
where:
Base-Base interactions energy: -364.087
where: short stacking energy: -137.650
Base-Backbone interact. energy: -0.011
local terms energy: -155.950998
where:
bonds (distance) C4'-P energy: -24.347
bonds (distance) P-C4' energy: -30.893
flat angles C4'-P-C4' energy: -29.558
flat angles P-C4'-P energy: -23.546
tors. eta vs tors. theta energy: -47.606
Dist. restrs. and SS energy: 0.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 129
Temperature: 1.150000
Total energy: -503.900590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.900590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.292718 (E_RNA)
where:
Base-Base interactions energy: -362.494
where: short stacking energy: -143.122
Base-Backbone interact. energy: -0.376
local terms energy: -141.422754
where:
bonds (distance) C4'-P energy: -30.627
bonds (distance) P-C4' energy: -21.790
flat angles C4'-P-C4' energy: -21.574
flat angles P-C4'-P energy: -21.252
tors. eta vs tors. theta energy: -46.180
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: 5
=====================================
Write number: 129
Temperature: 1.200000
Total energy: -496.277422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.277422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.697884 (E_RNA)
where:
Base-Base interactions energy: -361.813
where: short stacking energy: -137.422
Base-Backbone interact. energy: -0.011
local terms energy: -134.873822
where:
bonds (distance) C4'-P energy: -12.703
bonds (distance) P-C4' energy: -25.228
flat angles C4'-P-C4' energy: -30.860
flat angles P-C4'-P energy: -21.115
tors. eta vs tors. theta energy: -44.969
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: 10
=====================================
Write number: 129
Temperature: 1.250000
Total energy: -490.960805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.960805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.352530 (E_RNA)
where:
Base-Base interactions energy: -351.035
where: short stacking energy: -138.423
Base-Backbone interact. energy: -0.015
local terms energy: -140.302539
where:
bonds (distance) C4'-P energy: -21.795
bonds (distance) P-C4' energy: -19.251
flat angles C4'-P-C4' energy: -31.808
flat angles P-C4'-P energy: -22.597
tors. eta vs tors. theta energy: -44.851
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: 9, replica: 2
=====================================
Write number: 129
Temperature: 1.300000
Total energy: -433.016798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.016798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.841099 (E_RNA)
where:
Base-Base interactions energy: -313.716
where: short stacking energy: -118.846
Base-Backbone interact. energy: 0.680
local terms energy: -122.805602
where:
bonds (distance) C4'-P energy: -24.214
bonds (distance) P-C4' energy: -25.207
flat angles C4'-P-C4' energy: -29.896
flat angles P-C4'-P energy: -10.969
tors. eta vs tors. theta energy: -32.518
Dist. restrs. and SS energy: 2.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 129
Temperature: 1.350000
Total energy: -409.346228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.346228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.039468 (E_RNA)
where:
Base-Base interactions energy: -312.139
where: short stacking energy: -114.306
Base-Backbone interact. energy: -1.764
local terms energy: -98.590972
where:
bonds (distance) C4'-P energy: -21.056
bonds (distance) P-C4' energy: -17.215
flat angles C4'-P-C4' energy: -22.226
flat angles P-C4'-P energy: -14.170
tors. eta vs tors. theta energy: -23.924
Dist. restrs. and SS energy: 2.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 130
Temperature: 0.900000
Total energy: -538.822475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.822475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.120076 (E_RNA)
where:
Base-Base interactions energy: -379.214
where: short stacking energy: -147.402
Base-Backbone interact. energy: -0.318
local terms energy: -159.588083
where:
bonds (distance) C4'-P energy: -29.800
bonds (distance) P-C4' energy: -22.292
flat angles C4'-P-C4' energy: -33.947
flat angles P-C4'-P energy: -25.724
tors. eta vs tors. theta energy: -47.825
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 130
Temperature: 0.950000
Total energy: -544.385314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.385314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.735733 (E_RNA)
where:
Base-Base interactions energy: -380.092
where: short stacking energy: -156.957
Base-Backbone interact. energy: -0.001
local terms energy: -164.642298
where:
bonds (distance) C4'-P energy: -26.267
bonds (distance) P-C4' energy: -31.904
flat angles C4'-P-C4' energy: -31.193
flat angles P-C4'-P energy: -27.842
tors. eta vs tors. theta energy: -47.435
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: 3, replica: 6
=====================================
Write number: 130
Temperature: 1.000000
Total energy: -532.584630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.584630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.059081 (E_RNA)
where:
Base-Base interactions energy: -368.884
where: short stacking energy: -148.860
Base-Backbone interact. energy: -0.002
local terms energy: -164.173522
where:
bonds (distance) C4'-P energy: -25.712
bonds (distance) P-C4' energy: -26.852
flat angles C4'-P-C4' energy: -33.529
flat angles P-C4'-P energy: -26.950
tors. eta vs tors. theta energy: -51.131
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 130
Temperature: 1.050000
Total energy: -507.742505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.742505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.143641 (E_RNA)
where:
Base-Base interactions energy: -357.615
where: short stacking energy: -140.547
Base-Backbone interact. energy: -0.030
local terms energy: -150.498790
where:
bonds (distance) C4'-P energy: -26.486
bonds (distance) P-C4' energy: -26.203
flat angles C4'-P-C4' energy: -31.131
flat angles P-C4'-P energy: -22.908
tors. eta vs tors. theta energy: -43.770
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 130
Temperature: 1.100000
Total energy: -511.326877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.326877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.964863 (E_RNA)
where:
Base-Base interactions energy: -358.732
where: short stacking energy: -139.737
Base-Backbone interact. energy: -0.001
local terms energy: -153.231251
where:
bonds (distance) C4'-P energy: -26.136
bonds (distance) P-C4' energy: -27.749
flat angles C4'-P-C4' energy: -31.157
flat angles P-C4'-P energy: -20.803
tors. eta vs tors. theta energy: -47.386
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: 9
=====================================
Write number: 130
Temperature: 1.150000
Total energy: -509.284309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.284309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.777595 (E_RNA)
where:
Base-Base interactions energy: -353.770
where: short stacking energy: -136.281
Base-Backbone interact. energy: -0.165
local terms energy: -155.877405
where:
bonds (distance) C4'-P energy: -25.899
bonds (distance) P-C4' energy: -32.173
flat angles C4'-P-C4' energy: -33.708
flat angles P-C4'-P energy: -16.017
tors. eta vs tors. theta energy: -48.082
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 130
Temperature: 1.200000
Total energy: -509.231040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.231040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.438891 (E_RNA)
where:
Base-Base interactions energy: -363.262
where: short stacking energy: -138.285
Base-Backbone interact. energy: -0.004
local terms energy: -146.238570
where:
bonds (distance) C4'-P energy: -23.891
bonds (distance) P-C4' energy: -32.866
flat angles C4'-P-C4' energy: -26.664
flat angles P-C4'-P energy: -20.197
tors. eta vs tors. theta energy: -42.621
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 130
Temperature: 1.250000
Total energy: -505.175231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.175231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.841759 (E_RNA)
where:
Base-Base interactions energy: -352.810
where: short stacking energy: -137.001
Base-Backbone interact. energy: -0.005
local terms energy: -153.026970
where:
bonds (distance) C4'-P energy: -28.176
bonds (distance) P-C4' energy: -27.789
flat angles C4'-P-C4' energy: -24.476
flat angles P-C4'-P energy: -25.773
tors. eta vs tors. theta energy: -46.813
Dist. restrs. and SS energy: 0.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 130
Temperature: 1.300000
Total energy: -402.017902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.017902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.328017 (E_RNA)
where:
Base-Base interactions energy: -306.247
where: short stacking energy: -99.310
Base-Backbone interact. energy: -0.568
local terms energy: -98.368534
where:
bonds (distance) C4'-P energy: -17.147
bonds (distance) P-C4' energy: -6.857
flat angles C4'-P-C4' energy: -25.994
flat angles P-C4'-P energy: -19.479
tors. eta vs tors. theta energy: -28.892
Dist. restrs. and SS energy: 1.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.856 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 130
Temperature: 1.350000
Total energy: -441.231774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.231774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.515205 (E_RNA)
where:
Base-Base interactions energy: -312.070
where: short stacking energy: -118.580
Base-Backbone interact. energy: -0.061
local terms energy: -130.647533
where:
bonds (distance) C4'-P energy: -20.310
bonds (distance) P-C4' energy: -25.505
flat angles C4'-P-C4' energy: -24.911
flat angles P-C4'-P energy: -19.758
tors. eta vs tors. theta energy: -40.164
Dist. restrs. and SS energy: 1.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 131
Temperature: 0.900000
Total energy: -549.106171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.106171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.202175 (E_RNA)
where:
Base-Base interactions energy: -387.492
where: short stacking energy: -153.811
Base-Backbone interact. energy: -0.283
local terms energy: -162.427793
where:
bonds (distance) C4'-P energy: -27.394
bonds (distance) P-C4' energy: -31.161
flat angles C4'-P-C4' energy: -32.726
flat angles P-C4'-P energy: -23.202
tors. eta vs tors. theta energy: -47.944
Dist. restrs. and SS energy: 1.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 131
Temperature: 0.950000
Total energy: -540.170530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.170530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.208977 (E_RNA)
where:
Base-Base interactions energy: -376.755
where: short stacking energy: -147.003
Base-Backbone interact. energy: -0.007
local terms energy: -163.446143
where:
bonds (distance) C4'-P energy: -27.279
bonds (distance) P-C4' energy: -32.731
flat angles C4'-P-C4' energy: -33.042
flat angles P-C4'-P energy: -21.308
tors. eta vs tors. theta energy: -49.085
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 131
Temperature: 1.000000
Total energy: -539.533249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.533249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.223500 (E_RNA)
where:
Base-Base interactions energy: -381.724
where: short stacking energy: -152.477
Base-Backbone interact. energy: 0.126
local terms energy: -158.624721
where:
bonds (distance) C4'-P energy: -20.580
bonds (distance) P-C4' energy: -27.886
flat angles C4'-P-C4' energy: -31.504
flat angles P-C4'-P energy: -27.078
tors. eta vs tors. theta energy: -51.577
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: 4, replica: 3
=====================================
Write number: 131
Temperature: 1.050000
Total energy: -517.452680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.452680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.748176 (E_RNA)
where:
Base-Base interactions energy: -365.354
where: short stacking energy: -139.120
Base-Backbone interact. energy: -0.203
local terms energy: -152.675393
where:
bonds (distance) C4'-P energy: -25.500
bonds (distance) P-C4' energy: -26.327
flat angles C4'-P-C4' energy: -30.542
flat angles P-C4'-P energy: -27.553
tors. eta vs tors. theta energy: -42.753
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 131
Temperature: 1.100000
Total energy: -509.759499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.759499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.308548 (E_RNA)
where:
Base-Base interactions energy: -370.465
where: short stacking energy: -143.288
Base-Backbone interact. energy: -0.218
local terms energy: -139.626068
where:
bonds (distance) C4'-P energy: -27.305
bonds (distance) P-C4' energy: -23.182
flat angles C4'-P-C4' energy: -26.625
flat angles P-C4'-P energy: -17.147
tors. eta vs tors. theta energy: -45.367
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: 6, replica: 10
=====================================
Write number: 131
Temperature: 1.150000
Total energy: -499.210905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.210905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.901731 (E_RNA)
where:
Base-Base interactions energy: -354.192
where: short stacking energy: -135.633
Base-Backbone interact. energy: -0.043
local terms energy: -145.666762
where:
bonds (distance) C4'-P energy: -26.438
bonds (distance) P-C4' energy: -26.355
flat angles C4'-P-C4' energy: -29.567
flat angles P-C4'-P energy: -21.454
tors. eta vs tors. theta energy: -41.852
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: 9
=====================================
Write number: 131
Temperature: 1.200000
Total energy: -508.003918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.003918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.562909 (E_RNA)
where:
Base-Base interactions energy: -361.141
where: short stacking energy: -145.704
Base-Backbone interact. energy: -0.003
local terms energy: -147.418521
where:
bonds (distance) C4'-P energy: -16.186
bonds (distance) P-C4' energy: -26.075
flat angles C4'-P-C4' energy: -30.568
flat angles P-C4'-P energy: -26.117
tors. eta vs tors. theta energy: -48.473
Dist. restrs. and SS energy: 0.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 131
Temperature: 1.250000
Total energy: -494.426730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.426730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.279564 (E_RNA)
where:
Base-Base interactions energy: -357.851
where: short stacking energy: -141.634
Base-Backbone interact. energy: -0.003
local terms energy: -137.426473
where:
bonds (distance) C4'-P energy: -16.761
bonds (distance) P-C4' energy: -28.698
flat angles C4'-P-C4' energy: -27.180
flat angles P-C4'-P energy: -18.424
tors. eta vs tors. theta energy: -46.363
Dist. restrs. and SS energy: 0.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 131
Temperature: 1.300000
Total energy: -403.601442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.601442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.563772 (E_RNA)
where:
Base-Base interactions energy: -296.777
where: short stacking energy: -104.861
Base-Backbone interact. energy: -0.421
local terms energy: -111.104205
where:
bonds (distance) C4'-P energy: -20.682
bonds (distance) P-C4' energy: -26.995
flat angles C4'-P-C4' energy: -26.603
flat angles P-C4'-P energy: -11.446
tors. eta vs tors. theta energy: -25.378
Dist. restrs. and SS energy: 1.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.739 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 131
Temperature: 1.350000
Total energy: -412.819894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.819894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.964737 (E_RNA)
where:
Base-Base interactions energy: -311.342
where: short stacking energy: -108.634
Base-Backbone interact. energy: 4.783
local terms energy: -110.973200
where:
bonds (distance) C4'-P energy: -17.263
bonds (distance) P-C4' energy: -20.129
flat angles C4'-P-C4' energy: -21.179
flat angles P-C4'-P energy: -19.352
tors. eta vs tors. theta energy: -33.050
Dist. restrs. and SS energy: 1.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.568 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 132
Temperature: 0.900000
Total energy: -543.250034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.250034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.985661 (E_RNA)
where:
Base-Base interactions energy: -385.223
where: short stacking energy: -155.555
Base-Backbone interact. energy: -0.001
local terms energy: -158.762170
where:
bonds (distance) C4'-P energy: -25.075
bonds (distance) P-C4' energy: -28.200
flat angles C4'-P-C4' energy: -32.897
flat angles P-C4'-P energy: -24.164
tors. eta vs tors. theta energy: -48.426
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: 6
=====================================
Write number: 132
Temperature: 0.950000
Total energy: -534.570469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.570469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.303333 (E_RNA)
where:
Base-Base interactions energy: -380.580
where: short stacking energy: -146.439
Base-Backbone interact. energy: -0.004
local terms energy: -154.719148
where:
bonds (distance) C4'-P energy: -26.568
bonds (distance) P-C4' energy: -29.653
flat angles C4'-P-C4' energy: -29.023
flat angles P-C4'-P energy: -21.442
tors. eta vs tors. theta energy: -48.033
Dist. restrs. and SS energy: 0.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 132
Temperature: 1.000000
Total energy: -534.153562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.153562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.249201 (E_RNA)
where:
Base-Base interactions energy: -380.009
where: short stacking energy: -153.108
Base-Backbone interact. energy: -0.001
local terms energy: -154.489524
where:
bonds (distance) C4'-P energy: -27.533
bonds (distance) P-C4' energy: -24.308
flat angles C4'-P-C4' energy: -31.933
flat angles P-C4'-P energy: -20.687
tors. eta vs tors. theta energy: -50.027
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 132
Temperature: 1.050000
Total energy: -527.735888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.735888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.839675 (E_RNA)
where:
Base-Base interactions energy: -377.147
where: short stacking energy: -140.474
Base-Backbone interact. energy: -0.004
local terms energy: -150.687815
where:
bonds (distance) C4'-P energy: -26.360
bonds (distance) P-C4' energy: -26.745
flat angles C4'-P-C4' energy: -31.193
flat angles P-C4'-P energy: -20.508
tors. eta vs tors. theta energy: -45.881
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 132
Temperature: 1.100000
Total energy: -518.921574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.921574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.222420 (E_RNA)
where:
Base-Base interactions energy: -361.972
where: short stacking energy: -143.516
Base-Backbone interact. energy: -0.003
local terms energy: -162.806103
where:
bonds (distance) C4'-P energy: -24.839
bonds (distance) P-C4' energy: -30.870
flat angles C4'-P-C4' energy: -34.452
flat angles P-C4'-P energy: -23.530
tors. eta vs tors. theta energy: -49.116
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.559 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 132
Temperature: 1.150000
Total energy: -504.175867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.175867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.490511 (E_RNA)
where:
Base-Base interactions energy: -372.865
where: short stacking energy: -151.452
Base-Backbone interact. energy: -0.415
local terms energy: -131.209838
where:
bonds (distance) C4'-P energy: -17.367
bonds (distance) P-C4' energy: -24.376
flat angles C4'-P-C4' energy: -28.362
flat angles P-C4'-P energy: -13.945
tors. eta vs tors. theta energy: -47.161
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 132
Temperature: 1.200000
Total energy: -499.315580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.315580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.784482 (E_RNA)
where:
Base-Base interactions energy: -362.081
where: short stacking energy: -138.295
Base-Backbone interact. energy: -0.063
local terms energy: -137.640027
where:
bonds (distance) C4'-P energy: -23.326
bonds (distance) P-C4' energy: -22.100
flat angles C4'-P-C4' energy: -30.765
flat angles P-C4'-P energy: -16.274
tors. eta vs tors. theta energy: -45.176
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 132
Temperature: 1.250000
Total energy: -500.284996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.284996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.702139 (E_RNA)
where:
Base-Base interactions energy: -353.292
where: short stacking energy: -134.461
Base-Backbone interact. energy: 0.256
local terms energy: -148.033175
where:
bonds (distance) C4'-P energy: -28.316
bonds (distance) P-C4' energy: -22.604
flat angles C4'-P-C4' energy: -27.447
flat angles P-C4'-P energy: -21.771
tors. eta vs tors. theta energy: -47.896
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 132
Temperature: 1.300000
Total energy: -418.599840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.599840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.343062 (E_RNA)
where:
Base-Base interactions energy: -311.328
where: short stacking energy: -110.927
Base-Backbone interact. energy: 2.650
local terms energy: -111.665034
where:
bonds (distance) C4'-P energy: -19.011
bonds (distance) P-C4' energy: -24.507
flat angles C4'-P-C4' energy: -25.966
flat angles P-C4'-P energy: -13.227
tors. eta vs tors. theta energy: -28.955
Dist. restrs. and SS energy: 1.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 132
Temperature: 1.350000
Total energy: -419.500789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.500789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.025566 (E_RNA)
where:
Base-Base interactions energy: -294.103
where: short stacking energy: -108.580
Base-Backbone interact. energy: 0.461
local terms energy: -129.977517
where:
bonds (distance) C4'-P energy: -18.458
bonds (distance) P-C4' energy: -25.466
flat angles C4'-P-C4' energy: -28.524
flat angles P-C4'-P energy: -17.547
tors. eta vs tors. theta energy: -39.983
Dist. restrs. and SS energy: 2.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.594 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 133
Temperature: 0.900000
Total energy: -548.453699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.453699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.823500 (E_RNA)
where:
Base-Base interactions energy: -391.328
where: short stacking energy: -157.867
Base-Backbone interact. energy: -0.014
local terms energy: -157.481600
where:
bonds (distance) C4'-P energy: -33.570
bonds (distance) P-C4' energy: -25.295
flat angles C4'-P-C4' energy: -28.220
flat angles P-C4'-P energy: -24.041
tors. eta vs tors. theta energy: -46.354
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 133
Temperature: 0.950000
Total energy: -532.256207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.256207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.355097 (E_RNA)
where:
Base-Base interactions energy: -379.718
where: short stacking energy: -154.107
Base-Backbone interact. energy: -0.001
local terms energy: -152.635335
where:
bonds (distance) C4'-P energy: -26.722
bonds (distance) P-C4' energy: -26.989
flat angles C4'-P-C4' energy: -29.854
flat angles P-C4'-P energy: -19.099
tors. eta vs tors. theta energy: -49.970
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 133
Temperature: 1.000000
Total energy: -524.733064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.733064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.578912 (E_RNA)
where:
Base-Base interactions energy: -370.096
where: short stacking energy: -144.685
Base-Backbone interact. energy: -0.001
local terms energy: -155.482022
where:
bonds (distance) C4'-P energy: -31.458
bonds (distance) P-C4' energy: -24.353
flat angles C4'-P-C4' energy: -28.319
flat angles P-C4'-P energy: -24.038
tors. eta vs tors. theta energy: -47.314
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: 4, replica: 10
=====================================
Write number: 133
Temperature: 1.050000
Total energy: -525.014866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.014866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.087024 (E_RNA)
where:
Base-Base interactions energy: -372.089
where: short stacking energy: -146.429
Base-Backbone interact. energy: -0.632
local terms energy: -152.365639
where:
bonds (distance) C4'-P energy: -24.642
bonds (distance) P-C4' energy: -30.087
flat angles C4'-P-C4' energy: -32.004
flat angles P-C4'-P energy: -15.917
tors. eta vs tors. theta energy: -49.715
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 133
Temperature: 1.100000
Total energy: -520.521639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.521639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.241264 (E_RNA)
where:
Base-Base interactions energy: -363.959
where: short stacking energy: -145.261
Base-Backbone interact. energy: -0.344
local terms energy: -156.938415
where:
bonds (distance) C4'-P energy: -26.190
bonds (distance) P-C4' energy: -27.566
flat angles C4'-P-C4' energy: -31.513
flat angles P-C4'-P energy: -24.397
tors. eta vs tors. theta energy: -47.272
Dist. restrs. and SS energy: 0.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 133
Temperature: 1.150000
Total energy: -494.072940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.072940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.419773 (E_RNA)
where:
Base-Base interactions energy: -354.999
where: short stacking energy: -135.975
Base-Backbone interact. energy: 0.150
local terms energy: -139.637786
where:
bonds (distance) C4'-P energy: -28.421
bonds (distance) P-C4' energy: -21.095
flat angles C4'-P-C4' energy: -24.384
flat angles P-C4'-P energy: -21.497
tors. eta vs tors. theta energy: -44.241
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 133
Temperature: 1.200000
Total energy: -505.522795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.522795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.494693 (E_RNA)
where:
Base-Base interactions energy: -371.670
where: short stacking energy: -138.039
Base-Backbone interact. energy: -0.001
local terms energy: -134.823897
where:
bonds (distance) C4'-P energy: -23.765
bonds (distance) P-C4' energy: -18.802
flat angles C4'-P-C4' energy: -28.492
flat angles P-C4'-P energy: -18.861
tors. eta vs tors. theta energy: -44.903
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: 9
=====================================
Write number: 133
Temperature: 1.250000
Total energy: -504.688292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.688292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.970379 (E_RNA)
where:
Base-Base interactions energy: -356.240
where: short stacking energy: -137.890
Base-Backbone interact. energy: 1.315
local terms energy: -150.045224
where:
bonds (distance) C4'-P energy: -21.875
bonds (distance) P-C4' energy: -30.401
flat angles C4'-P-C4' energy: -30.306
flat angles P-C4'-P energy: -20.307
tors. eta vs tors. theta energy: -47.156
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 133
Temperature: 1.300000
Total energy: -431.226900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.226900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.418574 (E_RNA)
where:
Base-Base interactions energy: -314.146
where: short stacking energy: -113.943
Base-Backbone interact. energy: 0.795
local terms energy: -121.333563
where:
bonds (distance) C4'-P energy: -15.543
bonds (distance) P-C4' energy: -29.805
flat angles C4'-P-C4' energy: -23.309
flat angles P-C4'-P energy: -19.161
tors. eta vs tors. theta energy: -33.516
Dist. restrs. and SS energy: 3.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 133
Temperature: 1.350000
Total energy: -420.217832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.217832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.167141 (E_RNA)
where:
Base-Base interactions energy: -301.460
where: short stacking energy: -113.987
Base-Backbone interact. energy: -0.849
local terms energy: -119.568366
where:
bonds (distance) C4'-P energy: -17.462
bonds (distance) P-C4' energy: -17.722
flat angles C4'-P-C4' energy: -28.206
flat angles P-C4'-P energy: -18.468
tors. eta vs tors. theta energy: -37.710
Dist. restrs. and SS energy: 0.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 134
Temperature: 0.900000
Total energy: -548.345576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.345576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.778489 (E_RNA)
where:
Base-Base interactions energy: -385.025
where: short stacking energy: -155.677
Base-Backbone interact. energy: -0.004
local terms energy: -165.047405
where:
bonds (distance) C4'-P energy: -28.439
bonds (distance) P-C4' energy: -30.062
flat angles C4'-P-C4' energy: -31.427
flat angles P-C4'-P energy: -26.620
tors. eta vs tors. theta energy: -48.500
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.297 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 134
Temperature: 0.950000
Total energy: -541.984921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.984921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.267385 (E_RNA)
where:
Base-Base interactions energy: -384.579
where: short stacking energy: -151.415
Base-Backbone interact. energy: -0.001
local terms energy: -157.687478
where:
bonds (distance) C4'-P energy: -26.355
bonds (distance) P-C4' energy: -26.529
flat angles C4'-P-C4' energy: -32.483
flat angles P-C4'-P energy: -24.883
tors. eta vs tors. theta energy: -47.437
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 134
Temperature: 1.000000
Total energy: -531.452782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.452782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.796469 (E_RNA)
where:
Base-Base interactions energy: -377.542
where: short stacking energy: -152.107
Base-Backbone interact. energy: -0.069
local terms energy: -155.223598
where:
bonds (distance) C4'-P energy: -25.881
bonds (distance) P-C4' energy: -25.845
flat angles C4'-P-C4' energy: -30.820
flat angles P-C4'-P energy: -22.552
tors. eta vs tors. theta energy: -50.125
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.039 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 134
Temperature: 1.050000
Total energy: -520.847108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.847108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.472043 (E_RNA)
where:
Base-Base interactions energy: -371.650
where: short stacking energy: -148.670
Base-Backbone interact. energy: -0.123
local terms energy: -149.699761
where:
bonds (distance) C4'-P energy: -25.676
bonds (distance) P-C4' energy: -26.409
flat angles C4'-P-C4' energy: -31.510
flat angles P-C4'-P energy: -17.899
tors. eta vs tors. theta energy: -48.205
Dist. restrs. and SS energy: 0.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 134
Temperature: 1.100000
Total energy: -491.328877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.328877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.767852 (E_RNA)
where:
Base-Base interactions energy: -354.688
where: short stacking energy: -134.519
Base-Backbone interact. energy: -0.010
local terms energy: -137.842285
where:
bonds (distance) C4'-P energy: -21.331
bonds (distance) P-C4' energy: -28.083
flat angles C4'-P-C4' energy: -25.909
flat angles P-C4'-P energy: -20.262
tors. eta vs tors. theta energy: -42.259
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 134
Temperature: 1.150000
Total energy: -503.873324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.873324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.625993 (E_RNA)
where:
Base-Base interactions energy: -372.654
where: short stacking energy: -145.898
Base-Backbone interact. energy: 0.048
local terms energy: -132.020080
where:
bonds (distance) C4'-P energy: -24.575
bonds (distance) P-C4' energy: -14.476
flat angles C4'-P-C4' energy: -27.638
flat angles P-C4'-P energy: -20.264
tors. eta vs tors. theta energy: -45.067
Dist. restrs. and SS energy: 0.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 134
Temperature: 1.200000
Total energy: -499.983549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.983549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.492892 (E_RNA)
where:
Base-Base interactions energy: -358.435
where: short stacking energy: -132.018
Base-Backbone interact. energy: -0.023
local terms energy: -142.035058
where:
bonds (distance) C4'-P energy: -22.778
bonds (distance) P-C4' energy: -30.267
flat angles C4'-P-C4' energy: -27.542
flat angles P-C4'-P energy: -19.695
tors. eta vs tors. theta energy: -41.752
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: 8, replica: 5
=====================================
Write number: 134
Temperature: 1.250000
Total energy: -501.821972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.821972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.165615 (E_RNA)
where:
Base-Base interactions energy: -369.155
where: short stacking energy: -145.511
Base-Backbone interact. energy: -0.423
local terms energy: -135.401823
where:
bonds (distance) C4'-P energy: -18.451
bonds (distance) P-C4' energy: -22.789
flat angles C4'-P-C4' energy: -27.687
flat angles P-C4'-P energy: -18.783
tors. eta vs tors. theta energy: -47.691
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.814 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 134
Temperature: 1.300000
Total energy: -423.511763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.511763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.688926 (E_RNA)
where:
Base-Base interactions energy: -313.035
where: short stacking energy: -119.921
Base-Backbone interact. energy: -0.204
local terms energy: -111.449915
where:
bonds (distance) C4'-P energy: -22.270
bonds (distance) P-C4' energy: -15.827
flat angles C4'-P-C4' energy: -24.136
flat angles P-C4'-P energy: -17.760
tors. eta vs tors. theta energy: -31.456
Dist. restrs. and SS energy: 1.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 134
Temperature: 1.350000
Total energy: -425.913759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.913759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.282412 (E_RNA)
where:
Base-Base interactions energy: -309.309
where: short stacking energy: -115.314
Base-Backbone interact. energy: -1.076
local terms energy: -117.896602
where:
bonds (distance) C4'-P energy: -22.907
bonds (distance) P-C4' energy: -22.642
flat angles C4'-P-C4' energy: -25.338
flat angles P-C4'-P energy: -14.547
tors. eta vs tors. theta energy: -32.463
Dist. restrs. and SS energy: 2.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 135
Temperature: 0.900000
Total energy: -550.929889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.929889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.150063 (E_RNA)
where:
Base-Base interactions energy: -382.514
where: short stacking energy: -149.868
Base-Backbone interact. energy: 0.108
local terms energy: -168.759905
where:
bonds (distance) C4'-P energy: -29.907
bonds (distance) P-C4' energy: -29.692
flat angles C4'-P-C4' energy: -32.681
flat angles P-C4'-P energy: -26.305
tors. eta vs tors. theta energy: -50.176
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 135
Temperature: 0.950000
Total energy: -539.438751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.438751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.712369 (E_RNA)
where:
Base-Base interactions energy: -388.740
where: short stacking energy: -156.670
Base-Backbone interact. energy: -0.107
local terms energy: -152.948904
where:
bonds (distance) C4'-P energy: -25.201
bonds (distance) P-C4' energy: -26.615
flat angles C4'-P-C4' energy: -29.838
flat angles P-C4'-P energy: -23.386
tors. eta vs tors. theta energy: -47.910
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.084 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 135
Temperature: 1.000000
Total energy: -520.075088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.075088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.286646 (E_RNA)
where:
Base-Base interactions energy: -369.777
where: short stacking energy: -142.025
Base-Backbone interact. energy: -0.079
local terms energy: -151.359563
where:
bonds (distance) C4'-P energy: -22.588
bonds (distance) P-C4' energy: -27.914
flat angles C4'-P-C4' energy: -30.498
flat angles P-C4'-P energy: -23.436
tors. eta vs tors. theta energy: -46.923
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 135
Temperature: 1.050000
Total energy: -510.349617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.349617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.949809 (E_RNA)
where:
Base-Base interactions energy: -358.134
where: short stacking energy: -141.716
Base-Backbone interact. energy: -0.100
local terms energy: -153.324263
where:
bonds (distance) C4'-P energy: -23.568
bonds (distance) P-C4' energy: -27.278
flat angles C4'-P-C4' energy: -34.063
flat angles P-C4'-P energy: -22.527
tors. eta vs tors. theta energy: -45.887
Dist. restrs. and SS energy: 0.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 135
Temperature: 1.100000
Total energy: -516.404407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.404407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.852210 (E_RNA)
where:
Base-Base interactions energy: -377.580
where: short stacking energy: -152.772
Base-Backbone interact. energy: -0.048
local terms energy: -139.224182
where:
bonds (distance) C4'-P energy: -17.126
bonds (distance) P-C4' energy: -23.289
flat angles C4'-P-C4' energy: -30.141
flat angles P-C4'-P energy: -25.260
tors. eta vs tors. theta energy: -43.409
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 135
Temperature: 1.150000
Total energy: -505.942973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.942973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.101233 (E_RNA)
where:
Base-Base interactions energy: -358.799
where: short stacking energy: -134.077
Base-Backbone interact. energy: -0.016
local terms energy: -147.286758
where:
bonds (distance) C4'-P energy: -25.448
bonds (distance) P-C4' energy: -31.462
flat angles C4'-P-C4' energy: -27.955
flat angles P-C4'-P energy: -18.921
tors. eta vs tors. theta energy: -43.501
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 135
Temperature: 1.200000
Total energy: -505.690404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.690404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.137765 (E_RNA)
where:
Base-Base interactions energy: -355.046
where: short stacking energy: -132.062
Base-Backbone interact. energy: 0.677
local terms energy: -151.768303
where:
bonds (distance) C4'-P energy: -25.094
bonds (distance) P-C4' energy: -28.633
flat angles C4'-P-C4' energy: -29.802
flat angles P-C4'-P energy: -23.071
tors. eta vs tors. theta energy: -45.168
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: 8, replica: 7
=====================================
Write number: 135
Temperature: 1.250000
Total energy: -422.063540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.063540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.252404 (E_RNA)
where:
Base-Base interactions energy: -313.840
where: short stacking energy: -110.879
Base-Backbone interact. energy: -0.104
local terms energy: -109.308900
where:
bonds (distance) C4'-P energy: -20.940
bonds (distance) P-C4' energy: -18.210
flat angles C4'-P-C4' energy: -24.817
flat angles P-C4'-P energy: -12.110
tors. eta vs tors. theta energy: -33.232
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: 9, replica: 5
=====================================
Write number: 135
Temperature: 1.300000
Total energy: -487.651829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.651829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.179083 (E_RNA)
where:
Base-Base interactions energy: -345.669
where: short stacking energy: -125.354
Base-Backbone interact. energy: -0.011
local terms energy: -145.629785
where:
bonds (distance) C4'-P energy: -29.803
bonds (distance) P-C4' energy: -25.576
flat angles C4'-P-C4' energy: -30.127
flat angles P-C4'-P energy: -15.625
tors. eta vs tors. theta energy: -44.499
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.131 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 135
Temperature: 1.350000
Total energy: -414.137038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.137038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.239403 (E_RNA)
where:
Base-Base interactions energy: -298.664
where: short stacking energy: -110.773
Base-Backbone interact. energy: 4.538
local terms energy: -123.113237
where:
bonds (distance) C4'-P energy: -21.407
bonds (distance) P-C4' energy: -20.950
flat angles C4'-P-C4' energy: -26.594
flat angles P-C4'-P energy: -21.691
tors. eta vs tors. theta energy: -32.471
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: 6
=====================================
Write number: 136
Temperature: 0.900000
Total energy: -552.729336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.729336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.956834 (E_RNA)
where:
Base-Base interactions energy: -382.761
where: short stacking energy: -154.221
Base-Backbone interact. energy: -0.002
local terms energy: -170.194045
where:
bonds (distance) C4'-P energy: -29.626
bonds (distance) P-C4' energy: -32.517
flat angles C4'-P-C4' energy: -32.679
flat angles P-C4'-P energy: -27.216
tors. eta vs tors. theta energy: -48.157
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 136
Temperature: 0.950000
Total energy: -539.932949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.932949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.424146 (E_RNA)
where:
Base-Base interactions energy: -379.455
where: short stacking energy: -147.970
Base-Backbone interact. energy: -0.161
local terms energy: -160.808084
where:
bonds (distance) C4'-P energy: -30.783
bonds (distance) P-C4' energy: -29.517
flat angles C4'-P-C4' energy: -29.516
flat angles P-C4'-P energy: -21.163
tors. eta vs tors. theta energy: -49.828
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 136
Temperature: 1.000000
Total energy: -522.630216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.630216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.700458 (E_RNA)
where:
Base-Base interactions energy: -369.367
where: short stacking energy: -143.445
Base-Backbone interact. energy: -0.006
local terms energy: -153.326559
where:
bonds (distance) C4'-P energy: -29.401
bonds (distance) P-C4' energy: -29.416
flat angles C4'-P-C4' energy: -29.333
flat angles P-C4'-P energy: -16.812
tors. eta vs tors. theta energy: -48.364
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 136
Temperature: 1.050000
Total energy: -517.509722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.509722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.551742 (E_RNA)
where:
Base-Base interactions energy: -366.419
where: short stacking energy: -138.923
Base-Backbone interact. energy: -0.002
local terms energy: -151.271145
where:
bonds (distance) C4'-P energy: -25.357
bonds (distance) P-C4' energy: -29.822
flat angles C4'-P-C4' energy: -25.706
flat angles P-C4'-P energy: -22.833
tors. eta vs tors. theta energy: -47.554
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 136
Temperature: 1.100000
Total energy: -500.085264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.085264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.255428 (E_RNA)
where:
Base-Base interactions energy: -348.796
where: short stacking energy: -130.576
Base-Backbone interact. energy: -0.002
local terms energy: -151.457384
where:
bonds (distance) C4'-P energy: -23.618
bonds (distance) P-C4' energy: -29.824
flat angles C4'-P-C4' energy: -33.181
flat angles P-C4'-P energy: -21.315
tors. eta vs tors. theta energy: -43.519
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 136
Temperature: 1.150000
Total energy: -507.159722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.159722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.363371 (E_RNA)
where:
Base-Base interactions energy: -362.957
where: short stacking energy: -144.544
Base-Backbone interact. energy: -0.001
local terms energy: -144.404592
where:
bonds (distance) C4'-P energy: -12.787
bonds (distance) P-C4' energy: -31.248
flat angles C4'-P-C4' energy: -31.322
flat angles P-C4'-P energy: -21.817
tors. eta vs tors. theta energy: -47.231
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 136
Temperature: 1.200000
Total energy: -442.659495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.659495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.121773 (E_RNA)
where:
Base-Base interactions energy: -314.589
where: short stacking energy: -117.370
Base-Backbone interact. energy: 0.961
local terms energy: -130.493947
where:
bonds (distance) C4'-P energy: -25.440
bonds (distance) P-C4' energy: -21.955
flat angles C4'-P-C4' energy: -29.315
flat angles P-C4'-P energy: -20.158
tors. eta vs tors. theta energy: -33.626
Dist. restrs. and SS energy: 1.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 136
Temperature: 1.250000
Total energy: -497.175707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.175707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.552831 (E_RNA)
where:
Base-Base interactions energy: -353.300
where: short stacking energy: -135.251
Base-Backbone interact. energy: -0.005
local terms energy: -144.247720
where:
bonds (distance) C4'-P energy: -26.914
bonds (distance) P-C4' energy: -20.360
flat angles C4'-P-C4' energy: -32.275
flat angles P-C4'-P energy: -16.850
tors. eta vs tors. theta energy: -47.848
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 136
Temperature: 1.300000
Total energy: -483.068673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.068673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.981766 (E_RNA)
where:
Base-Base interactions energy: -350.937
where: short stacking energy: -135.876
Base-Backbone interact. energy: -0.008
local terms energy: -133.235611
where:
bonds (distance) C4'-P energy: -23.543
bonds (distance) P-C4' energy: -23.587
flat angles C4'-P-C4' energy: -26.011
flat angles P-C4'-P energy: -17.986
tors. eta vs tors. theta energy: -42.108
Dist. restrs. and SS energy: 0.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 136
Temperature: 1.350000
Total energy: -418.922175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.922175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.297578 (E_RNA)
where:
Base-Base interactions energy: -307.686
where: short stacking energy: -104.848
Base-Backbone interact. energy: -0.703
local terms energy: -112.177362
where:
bonds (distance) C4'-P energy: -16.854
bonds (distance) P-C4' energy: -20.941
flat angles C4'-P-C4' energy: -29.466
flat angles P-C4'-P energy: -12.843
tors. eta vs tors. theta energy: -32.072
Dist. restrs. and SS energy: 1.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 137
Temperature: 0.900000
Total energy: -540.793212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.793212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.073953 (E_RNA)
where:
Base-Base interactions energy: -378.839
where: short stacking energy: -143.412
Base-Backbone interact. energy: -0.001
local terms energy: -162.233345
where:
bonds (distance) C4'-P energy: -29.233
bonds (distance) P-C4' energy: -29.644
flat angles C4'-P-C4' energy: -30.551
flat angles P-C4'-P energy: -25.245
tors. eta vs tors. theta energy: -47.562
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 137
Temperature: 0.950000
Total energy: -541.515745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.515745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.688620 (E_RNA)
where:
Base-Base interactions energy: -387.588
where: short stacking energy: -152.629
Base-Backbone interact. energy: -0.005
local terms energy: -154.095802
where:
bonds (distance) C4'-P energy: -25.451
bonds (distance) P-C4' energy: -23.927
flat angles C4'-P-C4' energy: -31.611
flat angles P-C4'-P energy: -23.137
tors. eta vs tors. theta energy: -49.970
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 137
Temperature: 1.000000
Total energy: -530.513237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.513237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.715008 (E_RNA)
where:
Base-Base interactions energy: -376.452
where: short stacking energy: -155.029
Base-Backbone interact. energy: -0.004
local terms energy: -154.259015
where:
bonds (distance) C4'-P energy: -23.671
bonds (distance) P-C4' energy: -29.360
flat angles C4'-P-C4' energy: -29.739
flat angles P-C4'-P energy: -22.791
tors. eta vs tors. theta energy: -48.698
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 137
Temperature: 1.050000
Total energy: -524.994276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.994276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.459996 (E_RNA)
where:
Base-Base interactions energy: -374.568
where: short stacking energy: -145.663
Base-Backbone interact. energy: -0.045
local terms energy: -150.846865
where:
bonds (distance) C4'-P energy: -28.674
bonds (distance) P-C4' energy: -27.747
flat angles C4'-P-C4' energy: -26.023
flat angles P-C4'-P energy: -21.137
tors. eta vs tors. theta energy: -47.266
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: 8
=====================================
Write number: 137
Temperature: 1.100000
Total energy: -514.916391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.916391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.189484 (E_RNA)
where:
Base-Base interactions energy: -372.210
where: short stacking energy: -143.455
Base-Backbone interact. energy: -0.014
local terms energy: -142.965986
where:
bonds (distance) C4'-P energy: -21.426
bonds (distance) P-C4' energy: -26.399
flat angles C4'-P-C4' energy: -29.756
flat angles P-C4'-P energy: -17.165
tors. eta vs tors. theta energy: -48.220
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: 3
=====================================
Write number: 137
Temperature: 1.150000
Total energy: -503.128398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.128398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.441971 (E_RNA)
where:
Base-Base interactions energy: -353.689
where: short stacking energy: -142.718
Base-Backbone interact. energy: -0.475
local terms energy: -149.277793
where:
bonds (distance) C4'-P energy: -21.669
bonds (distance) P-C4' energy: -28.233
flat angles C4'-P-C4' energy: -25.153
flat angles P-C4'-P energy: -25.247
tors. eta vs tors. theta energy: -48.976
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 137
Temperature: 1.200000
Total energy: -441.732998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.732998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.817401 (E_RNA)
where:
Base-Base interactions energy: -320.842
where: short stacking energy: -113.766
Base-Backbone interact. energy: -0.639
local terms energy: -124.193871
where:
bonds (distance) C4'-P energy: -21.559
bonds (distance) P-C4' energy: -26.690
flat angles C4'-P-C4' energy: -29.635
flat angles P-C4'-P energy: -10.700
tors. eta vs tors. theta energy: -35.610
Dist. restrs. and SS energy: 3.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 137
Temperature: 1.250000
Total energy: -493.878990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.878990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.989737 (E_RNA)
where:
Base-Base interactions energy: -361.350
where: short stacking energy: -137.632
Base-Backbone interact. energy: -0.008
local terms energy: -132.631761
where:
bonds (distance) C4'-P energy: -12.581
bonds (distance) P-C4' energy: -28.750
flat angles C4'-P-C4' energy: -25.991
flat angles P-C4'-P energy: -17.497
tors. eta vs tors. theta energy: -47.813
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 137
Temperature: 1.300000
Total energy: -476.250618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.250618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.418102 (E_RNA)
where:
Base-Base interactions energy: -344.845
where: short stacking energy: -135.360
Base-Backbone interact. energy: -0.655
local terms energy: -132.917580
where:
bonds (distance) C4'-P energy: -22.796
bonds (distance) P-C4' energy: -22.961
flat angles C4'-P-C4' energy: -22.892
flat angles P-C4'-P energy: -17.425
tors. eta vs tors. theta energy: -46.843
Dist. restrs. and SS energy: 2.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 137
Temperature: 1.350000
Total energy: -434.234216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.234216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.859810 (E_RNA)
where:
Base-Base interactions energy: -313.885
where: short stacking energy: -109.299
Base-Backbone interact. energy: -0.131
local terms energy: -123.231431
where:
bonds (distance) C4'-P energy: -27.743
bonds (distance) P-C4' energy: -15.812
flat angles C4'-P-C4' energy: -30.749
flat angles P-C4'-P energy: -14.769
tors. eta vs tors. theta energy: -34.160
Dist. restrs. and SS energy: 0.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.388 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 138
Temperature: 0.900000
Total energy: -557.746182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.746182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.086968 (E_RNA)
where:
Base-Base interactions energy: -386.719
where: short stacking energy: -151.474
Base-Backbone interact. energy: 0.447
local terms energy: -171.815292
where:
bonds (distance) C4'-P energy: -33.267
bonds (distance) P-C4' energy: -31.505
flat angles C4'-P-C4' energy: -32.797
flat angles P-C4'-P energy: -22.573
tors. eta vs tors. theta energy: -51.673
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 138
Temperature: 0.950000
Total energy: -543.488543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.488543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.040846 (E_RNA)
where:
Base-Base interactions energy: -376.402
where: short stacking energy: -151.769
Base-Backbone interact. energy: -0.046
local terms energy: -167.592621
where:
bonds (distance) C4'-P energy: -30.785
bonds (distance) P-C4' energy: -31.359
flat angles C4'-P-C4' energy: -30.789
flat angles P-C4'-P energy: -26.704
tors. eta vs tors. theta energy: -47.955
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: 1
=====================================
Write number: 138
Temperature: 1.000000
Total energy: -531.114171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.114171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.223933 (E_RNA)
where:
Base-Base interactions energy: -366.961
where: short stacking energy: -140.358
Base-Backbone interact. energy: -1.111
local terms energy: -163.151691
where:
bonds (distance) C4'-P energy: -24.981
bonds (distance) P-C4' energy: -32.910
flat angles C4'-P-C4' energy: -31.855
flat angles P-C4'-P energy: -25.608
tors. eta vs tors. theta energy: -47.798
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 138
Temperature: 1.050000
Total energy: -520.523058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.523058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.041074 (E_RNA)
where:
Base-Base interactions energy: -372.621
where: short stacking energy: -142.861
Base-Backbone interact. energy: -0.001
local terms energy: -148.419284
where:
bonds (distance) C4'-P energy: -29.621
bonds (distance) P-C4' energy: -28.590
flat angles C4'-P-C4' energy: -25.863
flat angles P-C4'-P energy: -20.458
tors. eta vs tors. theta energy: -43.887
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: 3
=====================================
Write number: 138
Temperature: 1.100000
Total energy: -516.149258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.149258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.335270 (E_RNA)
where:
Base-Base interactions energy: -370.572
where: short stacking energy: -141.922
Base-Backbone interact. energy: -0.023
local terms energy: -145.965799
where:
bonds (distance) C4'-P energy: -26.708
bonds (distance) P-C4' energy: -26.112
flat angles C4'-P-C4' energy: -27.669
flat angles P-C4'-P energy: -24.070
tors. eta vs tors. theta energy: -41.407
Dist. restrs. and SS energy: 0.186 (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: 8
=====================================
Write number: 138
Temperature: 1.150000
Total energy: -489.212300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.212300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.884493 (E_RNA)
where:
Base-Base interactions energy: -356.663
where: short stacking energy: -133.174
Base-Backbone interact. energy: -0.586
local terms energy: -132.635383
where:
bonds (distance) C4'-P energy: -18.004
bonds (distance) P-C4' energy: -22.696
flat angles C4'-P-C4' energy: -31.140
flat angles P-C4'-P energy: -19.419
tors. eta vs tors. theta energy: -41.377
Dist. restrs. and SS energy: 0.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 138
Temperature: 1.200000
Total energy: -517.760688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.760688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.405693 (E_RNA)
where:
Base-Base interactions energy: -361.659
where: short stacking energy: -141.623
Base-Backbone interact. energy: -0.009
local terms energy: -156.737705
where:
bonds (distance) C4'-P energy: -27.679
bonds (distance) P-C4' energy: -29.881
flat angles C4'-P-C4' energy: -29.487
flat angles P-C4'-P energy: -22.094
tors. eta vs tors. theta energy: -47.598
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: 8, replica: 7
=====================================
Write number: 138
Temperature: 1.250000
Total energy: -459.760451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.760451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.721213 (E_RNA)
where:
Base-Base interactions energy: -327.875
where: short stacking energy: -126.795
Base-Backbone interact. energy: -0.246
local terms energy: -132.600103
where:
bonds (distance) C4'-P energy: -25.183
bonds (distance) P-C4' energy: -17.527
flat angles C4'-P-C4' energy: -29.282
flat angles P-C4'-P energy: -19.967
tors. eta vs tors. theta energy: -40.641
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: 9, replica: 2
=====================================
Write number: 138
Temperature: 1.300000
Total energy: -429.726079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.726079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.770225 (E_RNA)
where:
Base-Base interactions energy: -321.314
where: short stacking energy: -115.208
Base-Backbone interact. energy: -0.387
local terms energy: -113.069006
where:
bonds (distance) C4'-P energy: -16.240
bonds (distance) P-C4' energy: -24.006
flat angles C4'-P-C4' energy: -24.396
flat angles P-C4'-P energy: -16.326
tors. eta vs tors. theta energy: -32.101
Dist. restrs. and SS energy: 5.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 138
Temperature: 1.350000
Total energy: -483.303614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.303614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.981413 (E_RNA)
where:
Base-Base interactions energy: -344.642
where: short stacking energy: -126.380
Base-Backbone interact. energy: -0.169
local terms energy: -139.169973
where:
bonds (distance) C4'-P energy: -21.063
bonds (distance) P-C4' energy: -24.040
flat angles C4'-P-C4' energy: -26.032
flat angles P-C4'-P energy: -24.779
tors. eta vs tors. theta energy: -43.255
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: 1, replica: 4
=====================================
Write number: 139
Temperature: 0.900000
Total energy: -548.381175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.381175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.050346 (E_RNA)
where:
Base-Base interactions energy: -387.074
where: short stacking energy: -150.238
Base-Backbone interact. energy: -0.000
local terms energy: -161.975835
where:
bonds (distance) C4'-P energy: -24.073
bonds (distance) P-C4' energy: -30.641
flat angles C4'-P-C4' energy: -33.451
flat angles P-C4'-P energy: -26.051
tors. eta vs tors. theta energy: -47.761
Dist. restrs. and SS energy: 0.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 139
Temperature: 0.950000
Total energy: -544.084851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.084851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.335834 (E_RNA)
where:
Base-Base interactions energy: -384.777
where: short stacking energy: -156.142
Base-Backbone interact. energy: -0.003
local terms energy: -159.556206
where:
bonds (distance) C4'-P energy: -25.943
bonds (distance) P-C4' energy: -30.685
flat angles C4'-P-C4' energy: -31.345
flat angles P-C4'-P energy: -20.600
tors. eta vs tors. theta energy: -50.983
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 139
Temperature: 1.000000
Total energy: -523.574740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.574740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.840479 (E_RNA)
where:
Base-Base interactions energy: -363.912
where: short stacking energy: -143.131
Base-Backbone interact. energy: -0.595
local terms energy: -159.332895
where:
bonds (distance) C4'-P energy: -27.166
bonds (distance) P-C4' energy: -29.088
flat angles C4'-P-C4' energy: -32.979
flat angles P-C4'-P energy: -22.239
tors. eta vs tors. theta energy: -47.860
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 139
Temperature: 1.050000
Total energy: -530.827699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.827699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.984924 (E_RNA)
where:
Base-Base interactions energy: -368.252
where: short stacking energy: -141.821
Base-Backbone interact. energy: -0.004
local terms energy: -162.750438
where:
bonds (distance) C4'-P energy: -29.460
bonds (distance) P-C4' energy: -30.338
flat angles C4'-P-C4' energy: -32.462
flat angles P-C4'-P energy: -24.365
tors. eta vs tors. theta energy: -46.125
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 139
Temperature: 1.100000
Total energy: -517.465823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.465823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.979975 (E_RNA)
where:
Base-Base interactions energy: -366.226
where: short stacking energy: -143.897
Base-Backbone interact. energy: -0.003
local terms energy: -151.750213
where:
bonds (distance) C4'-P energy: -28.415
bonds (distance) P-C4' energy: -21.536
flat angles C4'-P-C4' energy: -33.476
flat angles P-C4'-P energy: -24.197
tors. eta vs tors. theta energy: -44.127
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 139
Temperature: 1.150000
Total energy: -501.556833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.556833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.863706 (E_RNA)
where:
Base-Base interactions energy: -360.851
where: short stacking energy: -138.301
Base-Backbone interact. energy: -0.068
local terms energy: -141.026857
where:
bonds (distance) C4'-P energy: -24.729
bonds (distance) P-C4' energy: -23.433
flat angles C4'-P-C4' energy: -30.354
flat angles P-C4'-P energy: -19.865
tors. eta vs tors. theta energy: -42.647
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 139
Temperature: 1.200000
Total energy: -479.856487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.856487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.094236 (E_RNA)
where:
Base-Base interactions energy: -351.045
where: short stacking energy: -135.672
Base-Backbone interact. energy: -0.576
local terms energy: -129.472525
where:
bonds (distance) C4'-P energy: -15.224
bonds (distance) P-C4' energy: -19.282
flat angles C4'-P-C4' energy: -26.834
flat angles P-C4'-P energy: -23.931
tors. eta vs tors. theta energy: -44.202
Dist. restrs. and SS energy: 1.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 139
Temperature: 1.250000
Total energy: -456.942103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.942103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.153822 (E_RNA)
where:
Base-Base interactions energy: -336.029
where: short stacking energy: -115.964
Base-Backbone interact. energy: -0.609
local terms energy: -120.515227
where:
bonds (distance) C4'-P energy: -18.346
bonds (distance) P-C4' energy: -22.824
flat angles C4'-P-C4' energy: -26.877
flat angles P-C4'-P energy: -17.843
tors. eta vs tors. theta energy: -34.624
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 139
Temperature: 1.300000
Total energy: -438.587778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.587778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.363950 (E_RNA)
where:
Base-Base interactions energy: -322.410
where: short stacking energy: -117.419
Base-Backbone interact. energy: 2.492
local terms energy: -122.762864
where:
bonds (distance) C4'-P energy: -28.337
bonds (distance) P-C4' energy: -22.174
flat angles C4'-P-C4' energy: -24.599
flat angles P-C4'-P energy: -15.247
tors. eta vs tors. theta energy: -32.406
Dist. restrs. and SS energy: 1.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.316 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 139
Temperature: 1.350000
Total energy: -494.060003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.060003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.843276 (E_RNA)
where:
Base-Base interactions energy: -355.404
where: short stacking energy: -125.793
Base-Backbone interact. energy: -0.005
local terms energy: -139.434713
where:
bonds (distance) C4'-P energy: -18.035
bonds (distance) P-C4' energy: -27.060
flat angles C4'-P-C4' energy: -33.476
flat angles P-C4'-P energy: -17.748
tors. eta vs tors. theta energy: -43.115
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: 1, replica: 1
=====================================
Write number: 140
Temperature: 0.900000
Total energy: -553.798710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.798710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.969241 (E_RNA)
where:
Base-Base interactions energy: -393.757
where: short stacking energy: -153.247
Base-Backbone interact. energy: -0.001
local terms energy: -161.211604
where:
bonds (distance) C4'-P energy: -26.811
bonds (distance) P-C4' energy: -31.107
flat angles C4'-P-C4' energy: -30.335
flat angles P-C4'-P energy: -24.954
tors. eta vs tors. theta energy: -48.004
Dist. restrs. and SS energy: 1.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 140
Temperature: 0.950000
Total energy: -527.108363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.108363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.491600 (E_RNA)
where:
Base-Base interactions energy: -368.119
where: short stacking energy: -144.101
Base-Backbone interact. energy: -0.332
local terms energy: -159.040580
where:
bonds (distance) C4'-P energy: -27.141
bonds (distance) P-C4' energy: -28.593
flat angles C4'-P-C4' energy: -33.486
flat angles P-C4'-P energy: -20.191
tors. eta vs tors. theta energy: -49.630
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 140
Temperature: 1.000000
Total energy: -532.082982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.082982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.348875 (E_RNA)
where:
Base-Base interactions energy: -377.619
where: short stacking energy: -153.518
Base-Backbone interact. energy: -0.018
local terms energy: -155.243822
where:
bonds (distance) C4'-P energy: -23.692
bonds (distance) P-C4' energy: -26.725
flat angles C4'-P-C4' energy: -31.515
flat angles P-C4'-P energy: -26.312
tors. eta vs tors. theta energy: -46.999
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 140
Temperature: 1.050000
Total energy: -525.371075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.371075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.521510 (E_RNA)
where:
Base-Base interactions energy: -369.870
where: short stacking energy: -141.520
Base-Backbone interact. energy: -0.023
local terms energy: -156.314381
where:
bonds (distance) C4'-P energy: -30.245
bonds (distance) P-C4' energy: -23.222
flat angles C4'-P-C4' energy: -33.064
flat angles P-C4'-P energy: -22.277
tors. eta vs tors. theta energy: -47.506
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 140
Temperature: 1.100000
Total energy: -510.699970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.699970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.201695 (E_RNA)
where:
Base-Base interactions energy: -361.646
where: short stacking energy: -141.909
Base-Backbone interact. energy: -0.008
local terms energy: -149.547480
where:
bonds (distance) C4'-P energy: -24.881
bonds (distance) P-C4' energy: -24.021
flat angles C4'-P-C4' energy: -29.990
flat angles P-C4'-P energy: -26.164
tors. eta vs tors. theta energy: -44.491
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: 6, replica: 3
=====================================
Write number: 140
Temperature: 1.150000
Total energy: -506.667261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.667261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.904799 (E_RNA)
where:
Base-Base interactions energy: -361.790
where: short stacking energy: -137.889
Base-Backbone interact. energy: -0.006
local terms energy: -145.108759
where:
bonds (distance) C4'-P energy: -27.625
bonds (distance) P-C4' energy: -25.467
flat angles C4'-P-C4' energy: -26.563
flat angles P-C4'-P energy: -19.914
tors. eta vs tors. theta energy: -45.540
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 140
Temperature: 1.200000
Total energy: -494.201269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.201269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.429515 (E_RNA)
where:
Base-Base interactions energy: -358.485
where: short stacking energy: -141.086
Base-Backbone interact. energy: -0.005
local terms energy: -137.563020
where:
bonds (distance) C4'-P energy: -28.091
bonds (distance) P-C4' energy: -13.616
flat angles C4'-P-C4' energy: -31.628
flat angles P-C4'-P energy: -17.020
tors. eta vs tors. theta energy: -47.208
Dist. restrs. and SS energy: 1.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 140
Temperature: 1.250000
Total energy: -454.016383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.016383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.478807 (E_RNA)
where:
Base-Base interactions energy: -324.174
where: short stacking energy: -116.785
Base-Backbone interact. energy: -0.075
local terms energy: -130.376458
where:
bonds (distance) C4'-P energy: -21.719
bonds (distance) P-C4' energy: -29.879
flat angles C4'-P-C4' energy: -27.023
flat angles P-C4'-P energy: -16.541
tors. eta vs tors. theta energy: -35.215
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 140
Temperature: 1.300000
Total energy: -491.867481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.867481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.366965 (E_RNA)
where:
Base-Base interactions energy: -344.611
where: short stacking energy: -130.568
Base-Backbone interact. energy: -0.106
local terms energy: -148.525619
where:
bonds (distance) C4'-P energy: -28.448
bonds (distance) P-C4' energy: -20.470
flat angles C4'-P-C4' energy: -32.335
flat angles P-C4'-P energy: -23.362
tors. eta vs tors. theta energy: -43.911
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.876 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 140
Temperature: 1.350000
Total energy: -417.820554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.820554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.188182 (E_RNA)
where:
Base-Base interactions energy: -310.524
where: short stacking energy: -112.669
Base-Backbone interact. energy: -1.211
local terms energy: -113.453257
where:
bonds (distance) C4'-P energy: -21.888
bonds (distance) P-C4' energy: -11.637
flat angles C4'-P-C4' energy: -27.220
flat angles P-C4'-P energy: -21.491
tors. eta vs tors. theta energy: -31.217
Dist. restrs. and SS energy: 7.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 141
Temperature: 0.900000
Total energy: -555.304734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.304734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.425987 (E_RNA)
where:
Base-Base interactions energy: -386.328
where: short stacking energy: -149.141
Base-Backbone interact. energy: -0.001
local terms energy: -169.096644
where:
bonds (distance) C4'-P energy: -31.682
bonds (distance) P-C4' energy: -30.115
flat angles C4'-P-C4' energy: -32.596
flat angles P-C4'-P energy: -25.844
tors. eta vs tors. theta energy: -48.859
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 141
Temperature: 0.950000
Total energy: -541.514720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.514720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.176714 (E_RNA)
where:
Base-Base interactions energy: -376.754
where: short stacking energy: -148.359
Base-Backbone interact. energy: -0.030
local terms energy: -165.393165
where:
bonds (distance) C4'-P energy: -28.905
bonds (distance) P-C4' energy: -34.011
flat angles C4'-P-C4' energy: -33.035
flat angles P-C4'-P energy: -21.160
tors. eta vs tors. theta energy: -48.283
Dist. restrs. and SS energy: 0.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 141
Temperature: 1.000000
Total energy: -530.939307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.939307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.182582 (E_RNA)
where:
Base-Base interactions energy: -378.302
where: short stacking energy: -148.939
Base-Backbone interact. energy: -0.009
local terms energy: -154.366153
where:
bonds (distance) C4'-P energy: -26.574
bonds (distance) P-C4' energy: -26.929
flat angles C4'-P-C4' energy: -30.570
flat angles P-C4'-P energy: -24.215
tors. eta vs tors. theta energy: -46.078
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.495 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 141
Temperature: 1.050000
Total energy: -525.773249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.773249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.204554 (E_RNA)
where:
Base-Base interactions energy: -369.508
where: short stacking energy: -144.760
Base-Backbone interact. energy: -0.005
local terms energy: -157.713225
where:
bonds (distance) C4'-P energy: -29.789
bonds (distance) P-C4' energy: -31.017
flat angles C4'-P-C4' energy: -28.266
flat angles P-C4'-P energy: -24.690
tors. eta vs tors. theta energy: -43.952
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 141
Temperature: 1.100000
Total energy: -520.838606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.838606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.238277 (E_RNA)
where:
Base-Base interactions energy: -371.378
where: short stacking energy: -144.486
Base-Backbone interact. energy: -0.153
local terms energy: -149.707022
where:
bonds (distance) C4'-P energy: -25.847
bonds (distance) P-C4' energy: -27.685
flat angles C4'-P-C4' energy: -28.858
flat angles P-C4'-P energy: -18.704
tors. eta vs tors. theta energy: -48.613
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 141
Temperature: 1.150000
Total energy: -504.987519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.987519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.688523 (E_RNA)
where:
Base-Base interactions energy: -357.241
where: short stacking energy: -143.450
Base-Backbone interact. energy: -0.022
local terms energy: -148.424805
where:
bonds (distance) C4'-P energy: -27.261
bonds (distance) P-C4' energy: -29.766
flat angles C4'-P-C4' energy: -25.519
flat angles P-C4'-P energy: -18.056
tors. eta vs tors. theta energy: -47.823
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: 8
=====================================
Write number: 141
Temperature: 1.200000
Total energy: -500.812653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.812653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.018915 (E_RNA)
where:
Base-Base interactions energy: -366.457
where: short stacking energy: -142.709
Base-Backbone interact. energy: -0.397
local terms energy: -134.165255
where:
bonds (distance) C4'-P energy: -16.055
bonds (distance) P-C4' energy: -24.827
flat angles C4'-P-C4' energy: -29.139
flat angles P-C4'-P energy: -20.618
tors. eta vs tors. theta energy: -43.526
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: 8, replica: 5
=====================================
Write number: 141
Temperature: 1.250000
Total energy: -492.566957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.566957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.025179 (E_RNA)
where:
Base-Base interactions energy: -341.665
where: short stacking energy: -134.481
Base-Backbone interact. energy: -0.020
local terms energy: -152.287574
where:
bonds (distance) C4'-P energy: -28.080
bonds (distance) P-C4' energy: -27.710
flat angles C4'-P-C4' energy: -32.503
flat angles P-C4'-P energy: -18.806
tors. eta vs tors. theta energy: -45.189
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.948 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 141
Temperature: 1.300000
Total energy: -432.981501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.981501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.652730 (E_RNA)
where:
Base-Base interactions energy: -317.486
where: short stacking energy: -117.538
Base-Backbone interact. energy: 0.032
local terms energy: -119.198938
where:
bonds (distance) C4'-P energy: -19.865
bonds (distance) P-C4' energy: -21.291
flat angles C4'-P-C4' energy: -27.322
flat angles P-C4'-P energy: -15.739
tors. eta vs tors. theta energy: -34.982
Dist. restrs. and SS energy: 3.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 141
Temperature: 1.350000
Total energy: -421.250523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.250523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.048816 (E_RNA)
where:
Base-Base interactions energy: -293.731
where: short stacking energy: -109.271
Base-Backbone interact. energy: 0.184
local terms energy: -138.322022
where:
bonds (distance) C4'-P energy: -24.971
bonds (distance) P-C4' energy: -30.253
flat angles C4'-P-C4' energy: -32.596
flat angles P-C4'-P energy: -21.395
tors. eta vs tors. theta energy: -29.105
Dist. restrs. and SS energy: 8.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.820 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 142
Temperature: 0.900000
Total energy: -554.710205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.710205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.903391 (E_RNA)
where:
Base-Base interactions energy: -382.263
where: short stacking energy: -150.438
Base-Backbone interact. energy: -0.015
local terms energy: -173.625338
where:
bonds (distance) C4'-P energy: -31.024
bonds (distance) P-C4' energy: -32.282
flat angles C4'-P-C4' energy: -32.922
flat angles P-C4'-P energy: -24.930
tors. eta vs tors. theta energy: -52.468
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: 2, replica: 4
=====================================
Write number: 142
Temperature: 0.950000
Total energy: -550.003368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.003368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.134533 (E_RNA)
where:
Base-Base interactions energy: -386.263
where: short stacking energy: -151.116
Base-Backbone interact. energy: -0.373
local terms energy: -163.499431
where:
bonds (distance) C4'-P energy: -29.986
bonds (distance) P-C4' energy: -30.392
flat angles C4'-P-C4' energy: -32.585
flat angles P-C4'-P energy: -22.708
tors. eta vs tors. theta energy: -47.829
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 142
Temperature: 1.000000
Total energy: -537.814248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.814248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.916624 (E_RNA)
where:
Base-Base interactions energy: -378.994
where: short stacking energy: -147.635
Base-Backbone interact. energy: -0.000
local terms energy: -158.922410
where:
bonds (distance) C4'-P energy: -24.205
bonds (distance) P-C4' energy: -31.128
flat angles C4'-P-C4' energy: -32.646
flat angles P-C4'-P energy: -22.713
tors. eta vs tors. theta energy: -48.230
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 142
Temperature: 1.050000
Total energy: -535.746122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.746122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.114954 (E_RNA)
where:
Base-Base interactions energy: -378.682
where: short stacking energy: -148.417
Base-Backbone interact. energy: -0.002
local terms energy: -157.431623
where:
bonds (distance) C4'-P energy: -27.672
bonds (distance) P-C4' energy: -29.024
flat angles C4'-P-C4' energy: -30.415
flat angles P-C4'-P energy: -24.585
tors. eta vs tors. theta energy: -45.736
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 142
Temperature: 1.100000
Total energy: -521.336247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.336247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.689157 (E_RNA)
where:
Base-Base interactions energy: -377.954
where: short stacking energy: -146.044
Base-Backbone interact. energy: -0.389
local terms energy: -144.562672
where:
bonds (distance) C4'-P energy: -23.412
bonds (distance) P-C4' energy: -24.721
flat angles C4'-P-C4' energy: -27.293
flat angles P-C4'-P energy: -23.965
tors. eta vs tors. theta energy: -45.172
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.217 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 142
Temperature: 1.150000
Total energy: -493.264988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.264988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.840650 (E_RNA)
where:
Base-Base interactions energy: -349.177
where: short stacking energy: -130.651
Base-Backbone interact. energy: -0.010
local terms energy: -144.653910
where:
bonds (distance) C4'-P energy: -29.150
bonds (distance) P-C4' energy: -25.060
flat angles C4'-P-C4' energy: -28.338
flat angles P-C4'-P energy: -17.511
tors. eta vs tors. theta energy: -44.596
Dist. restrs. and SS energy: 0.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 142
Temperature: 1.200000
Total energy: -501.913926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.913926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.371584 (E_RNA)
where:
Base-Base interactions energy: -352.426
where: short stacking energy: -133.947
Base-Backbone interact. energy: -0.084
local terms energy: -151.829602
where:
bonds (distance) C4'-P energy: -18.823
bonds (distance) P-C4' energy: -32.164
flat angles C4'-P-C4' energy: -32.380
flat angles P-C4'-P energy: -25.381
tors. eta vs tors. theta energy: -43.081
Dist. restrs. and SS energy: 1.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.968 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 142
Temperature: 1.250000
Total energy: -473.048859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.048859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.674872 (E_RNA)
where:
Base-Base interactions energy: -347.192
where: short stacking energy: -128.632
Base-Backbone interact. energy: 0.299
local terms energy: -126.781693
where:
bonds (distance) C4'-P energy: -24.985
bonds (distance) P-C4' energy: -17.870
flat angles C4'-P-C4' energy: -24.196
flat angles P-C4'-P energy: -20.101
tors. eta vs tors. theta energy: -39.629
Dist. restrs. and SS energy: 0.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 142
Temperature: 1.300000
Total energy: -407.035534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.035534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.608934 (E_RNA)
where:
Base-Base interactions energy: -293.804
where: short stacking energy: -103.844
Base-Backbone interact. energy: 2.572
local terms energy: -120.593221
where:
bonds (distance) C4'-P energy: -24.848
bonds (distance) P-C4' energy: -29.083
flat angles C4'-P-C4' energy: -23.886
flat angles P-C4'-P energy: -12.325
tors. eta vs tors. theta energy: -30.451
Dist. restrs. and SS energy: 3.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.216 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 142
Temperature: 1.350000
Total energy: -419.627512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.627512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.087873 (E_RNA)
where:
Base-Base interactions energy: -305.847
where: short stacking energy: -110.219
Base-Backbone interact. energy: 1.161
local terms energy: -117.401524
where:
bonds (distance) C4'-P energy: -16.819
bonds (distance) P-C4' energy: -22.680
flat angles C4'-P-C4' energy: -29.283
flat angles P-C4'-P energy: -17.467
tors. eta vs tors. theta energy: -31.153
Dist. restrs. and SS energy: 2.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 143
Temperature: 0.900000
Total energy: -541.294733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.294733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.604416 (E_RNA)
where:
Base-Base interactions energy: -378.822
where: short stacking energy: -145.283
Base-Backbone interact. energy: -0.012
local terms energy: -162.770009
where:
bonds (distance) C4'-P energy: -28.690
bonds (distance) P-C4' energy: -25.938
flat angles C4'-P-C4' energy: -31.426
flat angles P-C4'-P energy: -26.714
tors. eta vs tors. theta energy: -50.002
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 143
Temperature: 0.950000
Total energy: -546.288179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.288179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.468013 (E_RNA)
where:
Base-Base interactions energy: -383.845
where: short stacking energy: -154.683
Base-Backbone interact. energy: -0.214
local terms energy: -162.408605
where:
bonds (distance) C4'-P energy: -30.169
bonds (distance) P-C4' energy: -27.528
flat angles C4'-P-C4' energy: -31.872
flat angles P-C4'-P energy: -21.758
tors. eta vs tors. theta energy: -51.082
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 143
Temperature: 1.000000
Total energy: -541.221134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.221134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.830110 (E_RNA)
where:
Base-Base interactions energy: -375.920
where: short stacking energy: -147.345
Base-Backbone interact. energy: -0.007
local terms energy: -165.902812
where:
bonds (distance) C4'-P energy: -24.946
bonds (distance) P-C4' energy: -29.937
flat angles C4'-P-C4' energy: -34.855
flat angles P-C4'-P energy: -23.873
tors. eta vs tors. theta energy: -52.291
Dist. restrs. and SS energy: 0.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 143
Temperature: 1.050000
Total energy: -529.651713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.651713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.888640 (E_RNA)
where:
Base-Base interactions energy: -370.635
where: short stacking energy: -147.544
Base-Backbone interact. energy: -0.024
local terms energy: -159.229490
where:
bonds (distance) C4'-P energy: -26.180
bonds (distance) P-C4' energy: -33.205
flat angles C4'-P-C4' energy: -30.080
flat angles P-C4'-P energy: -20.744
tors. eta vs tors. theta energy: -49.019
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 143
Temperature: 1.100000
Total energy: -528.417957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.417957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.908995 (E_RNA)
where:
Base-Base interactions energy: -365.563
where: short stacking energy: -145.990
Base-Backbone interact. energy: -0.099
local terms energy: -163.247855
where:
bonds (distance) C4'-P energy: -29.950
bonds (distance) P-C4' energy: -28.898
flat angles C4'-P-C4' energy: -30.834
flat angles P-C4'-P energy: -25.840
tors. eta vs tors. theta energy: -47.726
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 143
Temperature: 1.150000
Total energy: -506.354110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.354110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.065455 (E_RNA)
where:
Base-Base interactions energy: -359.687
where: short stacking energy: -145.091
Base-Backbone interact. energy: -0.003
local terms energy: -147.375268
where:
bonds (distance) C4'-P energy: -26.574
bonds (distance) P-C4' energy: -22.594
flat angles C4'-P-C4' energy: -29.310
flat angles P-C4'-P energy: -22.327
tors. eta vs tors. theta energy: -46.570
Dist. restrs. and SS energy: 0.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 143
Temperature: 1.200000
Total energy: -505.659844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.659844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.749685 (E_RNA)
where:
Base-Base interactions energy: -369.745
where: short stacking energy: -143.824
Base-Backbone interact. energy: -0.006
local terms energy: -136.474595
where:
bonds (distance) C4'-P energy: -22.071
bonds (distance) P-C4' energy: -23.289
flat angles C4'-P-C4' energy: -28.553
flat angles P-C4'-P energy: -17.589
tors. eta vs tors. theta energy: -44.972
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 143
Temperature: 1.250000
Total energy: -482.507338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.507338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.363539 (E_RNA)
where:
Base-Base interactions energy: -346.844
where: short stacking energy: -128.787
Base-Backbone interact. energy: -0.301
local terms energy: -136.218501
where:
bonds (distance) C4'-P energy: -18.252
bonds (distance) P-C4' energy: -27.719
flat angles C4'-P-C4' energy: -27.231
flat angles P-C4'-P energy: -21.334
tors. eta vs tors. theta energy: -41.681
Dist. restrs. and SS energy: 0.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 143
Temperature: 1.300000
Total energy: -416.274732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.274732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.656344 (E_RNA)
where:
Base-Base interactions energy: -298.634
where: short stacking energy: -103.884
Base-Backbone interact. energy: -1.025
local terms energy: -118.028328
where:
bonds (distance) C4'-P energy: -25.534
bonds (distance) P-C4' energy: -25.201
flat angles C4'-P-C4' energy: -24.156
flat angles P-C4'-P energy: -13.796
tors. eta vs tors. theta energy: -29.342
Dist. restrs. and SS energy: 1.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 143
Temperature: 1.350000
Total energy: -425.135211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.135211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.549230 (E_RNA)
where:
Base-Base interactions energy: -308.763
where: short stacking energy: -113.523
Base-Backbone interact. energy: -0.298
local terms energy: -119.488269
where:
bonds (distance) C4'-P energy: -21.511
bonds (distance) P-C4' energy: -25.045
flat angles C4'-P-C4' energy: -21.766
flat angles P-C4'-P energy: -20.283
tors. eta vs tors. theta energy: -30.884
Dist. restrs. and SS energy: 3.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 144
Temperature: 0.900000
Total energy: -554.647135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.647135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.053868 (E_RNA)
where:
Base-Base interactions energy: -386.286
where: short stacking energy: -156.413
Base-Backbone interact. energy: -0.002
local terms energy: -168.765551
where:
bonds (distance) C4'-P energy: -29.460
bonds (distance) P-C4' energy: -29.405
flat angles C4'-P-C4' energy: -33.786
flat angles P-C4'-P energy: -24.552
tors. eta vs tors. theta energy: -51.564
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 144
Temperature: 0.950000
Total energy: -550.335983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.335983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.411894 (E_RNA)
where:
Base-Base interactions energy: -386.101
where: short stacking energy: -155.527
Base-Backbone interact. energy: -0.001
local terms energy: -164.309842
where:
bonds (distance) C4'-P energy: -26.724
bonds (distance) P-C4' energy: -32.474
flat angles C4'-P-C4' energy: -33.138
flat angles P-C4'-P energy: -22.289
tors. eta vs tors. theta energy: -49.684
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 144
Temperature: 1.000000
Total energy: -548.351811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.351811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.679418 (E_RNA)
where:
Base-Base interactions energy: -385.152
where: short stacking energy: -157.342
Base-Backbone interact. energy: -0.058
local terms energy: -163.469951
where:
bonds (distance) C4'-P energy: -24.628
bonds (distance) P-C4' energy: -27.679
flat angles C4'-P-C4' energy: -34.695
flat angles P-C4'-P energy: -26.654
tors. eta vs tors. theta energy: -49.814
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 144
Temperature: 1.050000
Total energy: -512.468588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.468588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.926873 (E_RNA)
where:
Base-Base interactions energy: -369.552
where: short stacking energy: -141.464
Base-Backbone interact. energy: -0.174
local terms energy: -143.200716
where:
bonds (distance) C4'-P energy: -24.725
bonds (distance) P-C4' energy: -28.016
flat angles C4'-P-C4' energy: -28.739
flat angles P-C4'-P energy: -16.892
tors. eta vs tors. theta energy: -44.829
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 144
Temperature: 1.100000
Total energy: -512.292606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.292606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.772927 (E_RNA)
where:
Base-Base interactions energy: -365.509
where: short stacking energy: -143.187
Base-Backbone interact. energy: -0.083
local terms energy: -147.181451
where:
bonds (distance) C4'-P energy: -25.204
bonds (distance) P-C4' energy: -31.098
flat angles C4'-P-C4' energy: -26.509
flat angles P-C4'-P energy: -19.179
tors. eta vs tors. theta energy: -45.192
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 144
Temperature: 1.150000
Total energy: -511.191646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.191646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.062376 (E_RNA)
where:
Base-Base interactions energy: -373.020
where: short stacking energy: -149.354
Base-Backbone interact. energy: -0.002
local terms energy: -140.400477
where:
bonds (distance) C4'-P energy: -23.635
bonds (distance) P-C4' energy: -18.825
flat angles C4'-P-C4' energy: -29.087
flat angles P-C4'-P energy: -21.054
tors. eta vs tors. theta energy: -47.799
Dist. restrs. and SS energy: 0.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.360 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 144
Temperature: 1.200000
Total energy: -500.412996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.412996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.729768 (E_RNA)
where:
Base-Base interactions energy: -360.545
where: short stacking energy: -141.943
Base-Backbone interact. energy: -0.012
local terms energy: -140.173007
where:
bonds (distance) C4'-P energy: -22.668
bonds (distance) P-C4' energy: -25.942
flat angles C4'-P-C4' energy: -27.276
flat angles P-C4'-P energy: -16.502
tors. eta vs tors. theta energy: -47.784
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 144
Temperature: 1.250000
Total energy: -499.348559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.348559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.160397 (E_RNA)
where:
Base-Base interactions energy: -345.304
where: short stacking energy: -139.026
Base-Backbone interact. energy: -0.001
local terms energy: -154.879627
where:
bonds (distance) C4'-P energy: -31.261
bonds (distance) P-C4' energy: -24.365
flat angles C4'-P-C4' energy: -29.707
flat angles P-C4'-P energy: -22.366
tors. eta vs tors. theta energy: -47.180
Dist. restrs. and SS energy: 0.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 144
Temperature: 1.300000
Total energy: -422.734498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.734498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.145549 (E_RNA)
where:
Base-Base interactions energy: -305.764
where: short stacking energy: -117.504
Base-Backbone interact. energy: -0.637
local terms energy: -118.744850
where:
bonds (distance) C4'-P energy: -24.539
bonds (distance) P-C4' energy: -25.732
flat angles C4'-P-C4' energy: -21.223
flat angles P-C4'-P energy: -13.193
tors. eta vs tors. theta energy: -34.058
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: 10, replica: 7
=====================================
Write number: 144
Temperature: 1.350000
Total energy: -417.963504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.963504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.967998 (E_RNA)
where:
Base-Base interactions energy: -293.657
where: short stacking energy: -102.392
Base-Backbone interact. energy: -0.211
local terms energy: -132.882015
where:
bonds (distance) C4'-P energy: -27.911
bonds (distance) P-C4' energy: -24.841
flat angles C4'-P-C4' energy: -27.128
flat angles P-C4'-P energy: -21.904
tors. eta vs tors. theta energy: -31.099
Dist. restrs. and SS energy: 6.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.782 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 145
Temperature: 0.900000
Total energy: -553.485214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.485214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.637428 (E_RNA)
where:
Base-Base interactions energy: -387.994
where: short stacking energy: -155.474
Base-Backbone interact. energy: -0.487
local terms energy: -165.156483
where:
bonds (distance) C4'-P energy: -29.423
bonds (distance) P-C4' energy: -30.967
flat angles C4'-P-C4' energy: -33.132
flat angles P-C4'-P energy: -22.392
tors. eta vs tors. theta energy: -49.243
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 145
Temperature: 0.950000
Total energy: -539.824134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.824134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.869674 (E_RNA)
where:
Base-Base interactions energy: -386.001
where: short stacking energy: -155.042
Base-Backbone interact. energy: -0.000
local terms energy: -153.867968
where:
bonds (distance) C4'-P energy: -25.893
bonds (distance) P-C4' energy: -27.018
flat angles C4'-P-C4' energy: -30.958
flat angles P-C4'-P energy: -21.864
tors. eta vs tors. theta energy: -48.135
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 145
Temperature: 1.000000
Total energy: -535.143171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.143171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.299547 (E_RNA)
where:
Base-Base interactions energy: -383.563
where: short stacking energy: -156.035
Base-Backbone interact. energy: -0.006
local terms energy: -151.730186
where:
bonds (distance) C4'-P energy: -22.896
bonds (distance) P-C4' energy: -29.860
flat angles C4'-P-C4' energy: -28.734
flat angles P-C4'-P energy: -21.984
tors. eta vs tors. theta energy: -48.255
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 145
Temperature: 1.050000
Total energy: -531.332637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.332637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.890561 (E_RNA)
where:
Base-Base interactions energy: -382.492
where: short stacking energy: -145.568
Base-Backbone interact. energy: -0.304
local terms energy: -149.094841
where:
bonds (distance) C4'-P energy: -28.809
bonds (distance) P-C4' energy: -27.611
flat angles C4'-P-C4' energy: -25.857
flat angles P-C4'-P energy: -21.564
tors. eta vs tors. theta energy: -45.254
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 145
Temperature: 1.100000
Total energy: -518.576850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.576850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.099692 (E_RNA)
where:
Base-Base interactions energy: -364.162
where: short stacking energy: -144.136
Base-Backbone interact. energy: -0.017
local terms energy: -154.919972
where:
bonds (distance) C4'-P energy: -26.860
bonds (distance) P-C4' energy: -30.686
flat angles C4'-P-C4' energy: -32.557
flat angles P-C4'-P energy: -18.728
tors. eta vs tors. theta energy: -46.089
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: 10
=====================================
Write number: 145
Temperature: 1.150000
Total energy: -506.310757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.310757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.867127 (E_RNA)
where:
Base-Base interactions energy: -364.035
where: short stacking energy: -143.783
Base-Backbone interact. energy: -0.002
local terms energy: -142.830772
where:
bonds (distance) C4'-P energy: -21.199
bonds (distance) P-C4' energy: -26.203
flat angles C4'-P-C4' energy: -27.470
flat angles P-C4'-P energy: -21.689
tors. eta vs tors. theta energy: -46.270
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: 8
=====================================
Write number: 145
Temperature: 1.200000
Total energy: -502.200653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.200653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.488091 (E_RNA)
where:
Base-Base interactions energy: -355.908
where: short stacking energy: -142.100
Base-Backbone interact. energy: -0.045
local terms energy: -146.534676
where:
bonds (distance) C4'-P energy: -27.792
bonds (distance) P-C4' energy: -23.916
flat angles C4'-P-C4' energy: -26.277
flat angles P-C4'-P energy: -20.625
tors. eta vs tors. theta energy: -47.924
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 145
Temperature: 1.250000
Total energy: -446.421190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.421190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.663692 (E_RNA)
where:
Base-Base interactions energy: -321.203
where: short stacking energy: -122.905
Base-Backbone interact. energy: -1.633
local terms energy: -126.828125
where:
bonds (distance) C4'-P energy: -24.051
bonds (distance) P-C4' energy: -21.417
flat angles C4'-P-C4' energy: -23.819
flat angles P-C4'-P energy: -22.524
tors. eta vs tors. theta energy: -35.017
Dist. restrs. and SS energy: 3.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 145
Temperature: 1.300000
Total energy: -484.430609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.430609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.628274 (E_RNA)
where:
Base-Base interactions energy: -351.885
where: short stacking energy: -131.641
Base-Backbone interact. energy: -0.009
local terms energy: -133.734636
where:
bonds (distance) C4'-P energy: -17.040
bonds (distance) P-C4' energy: -28.125
flat angles C4'-P-C4' energy: -27.406
flat angles P-C4'-P energy: -15.835
tors. eta vs tors. theta energy: -45.328
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: 10, replica: 7
=====================================
Write number: 145
Temperature: 1.350000
Total energy: -411.016900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.016900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.327635 (E_RNA)
where:
Base-Base interactions energy: -297.945
where: short stacking energy: -113.952
Base-Backbone interact. energy: -0.531
local terms energy: -113.921973
where:
bonds (distance) C4'-P energy: -21.568
bonds (distance) P-C4' energy: -18.650
flat angles C4'-P-C4' energy: -24.007
flat angles P-C4'-P energy: -18.093
tors. eta vs tors. theta energy: -31.604
Dist. restrs. and SS energy: 1.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 146
Temperature: 0.900000
Total energy: -550.136498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.136498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.527506 (E_RNA)
where:
Base-Base interactions energy: -385.686
where: short stacking energy: -156.582
Base-Backbone interact. energy: -0.003
local terms energy: -165.163615
where:
bonds (distance) C4'-P energy: -28.541
bonds (distance) P-C4' energy: -28.957
flat angles C4'-P-C4' energy: -33.468
flat angles P-C4'-P energy: -23.130
tors. eta vs tors. theta energy: -51.068
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 146
Temperature: 0.950000
Total energy: -530.832582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.832582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.111815 (E_RNA)
where:
Base-Base interactions energy: -377.855
where: short stacking energy: -152.412
Base-Backbone interact. energy: -0.131
local terms energy: -154.026041
where:
bonds (distance) C4'-P energy: -24.761
bonds (distance) P-C4' energy: -28.326
flat angles C4'-P-C4' energy: -29.770
flat angles P-C4'-P energy: -25.266
tors. eta vs tors. theta energy: -45.904
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.900 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 146
Temperature: 1.000000
Total energy: -534.615647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.615647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.016470 (E_RNA)
where:
Base-Base interactions energy: -372.770
where: short stacking energy: -148.005
Base-Backbone interact. energy: -0.061
local terms energy: -162.184984
where:
bonds (distance) C4'-P energy: -27.919
bonds (distance) P-C4' energy: -33.075
flat angles C4'-P-C4' energy: -32.676
flat angles P-C4'-P energy: -22.446
tors. eta vs tors. theta energy: -46.069
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 146
Temperature: 1.050000
Total energy: -524.596542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.596542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.349281 (E_RNA)
where:
Base-Base interactions energy: -370.916
where: short stacking energy: -148.738
Base-Backbone interact. energy: -0.006
local terms energy: -154.427535
where:
bonds (distance) C4'-P energy: -25.986
bonds (distance) P-C4' energy: -26.085
flat angles C4'-P-C4' energy: -34.064
flat angles P-C4'-P energy: -22.847
tors. eta vs tors. theta energy: -45.445
Dist. restrs. and SS energy: 0.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 146
Temperature: 1.100000
Total energy: -517.809981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.809981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.477419 (E_RNA)
where:
Base-Base interactions energy: -375.419
where: short stacking energy: -143.912
Base-Backbone interact. energy: -0.103
local terms energy: -142.954817
where:
bonds (distance) C4'-P energy: -27.615
bonds (distance) P-C4' energy: -26.501
flat angles C4'-P-C4' energy: -25.460
flat angles P-C4'-P energy: -15.084
tors. eta vs tors. theta energy: -48.295
Dist. restrs. and SS energy: 0.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 146
Temperature: 1.150000
Total energy: -506.550863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.550863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.797170 (E_RNA)
where:
Base-Base interactions energy: -362.746
where: short stacking energy: -138.860
Base-Backbone interact. energy: -0.186
local terms energy: -143.865456
where:
bonds (distance) C4'-P energy: -24.407
bonds (distance) P-C4' energy: -26.998
flat angles C4'-P-C4' energy: -30.591
flat angles P-C4'-P energy: -18.613
tors. eta vs tors. theta energy: -43.256
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 146
Temperature: 1.200000
Total energy: -493.261051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.261051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.417612 (E_RNA)
where:
Base-Base interactions energy: -351.107
where: short stacking energy: -135.430
Base-Backbone interact. energy: -0.029
local terms energy: -142.281541
where:
bonds (distance) C4'-P energy: -17.716
bonds (distance) P-C4' energy: -27.613
flat angles C4'-P-C4' energy: -29.860
flat angles P-C4'-P energy: -21.035
tors. eta vs tors. theta energy: -46.057
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: 8, replica: 2
=====================================
Write number: 146
Temperature: 1.250000
Total energy: -436.203264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.203264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.200034 (E_RNA)
where:
Base-Base interactions energy: -308.852
where: short stacking energy: -111.571
Base-Backbone interact. energy: -0.515
local terms energy: -128.833171
where:
bonds (distance) C4'-P energy: -27.618
bonds (distance) P-C4' energy: -27.238
flat angles C4'-P-C4' energy: -26.425
flat angles P-C4'-P energy: -17.484
tors. eta vs tors. theta energy: -30.069
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: 9, replica: 5
=====================================
Write number: 146
Temperature: 1.300000
Total energy: -476.017513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.017513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.819541 (E_RNA)
where:
Base-Base interactions energy: -343.085
where: short stacking energy: -130.276
Base-Backbone interact. energy: -0.247
local terms energy: -133.487211
where:
bonds (distance) C4'-P energy: -21.690
bonds (distance) P-C4' energy: -21.168
flat angles C4'-P-C4' energy: -22.535
flat angles P-C4'-P energy: -23.112
tors. eta vs tors. theta energy: -44.983
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: 10, replica: 7
=====================================
Write number: 146
Temperature: 1.350000
Total energy: -406.356259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.356259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.666950 (E_RNA)
where:
Base-Base interactions energy: -299.161
where: short stacking energy: -110.709
Base-Backbone interact. energy: 1.783
local terms energy: -115.289465
where:
bonds (distance) C4'-P energy: -27.059
bonds (distance) P-C4' energy: -13.193
flat angles C4'-P-C4' energy: -27.582
flat angles P-C4'-P energy: -11.567
tors. eta vs tors. theta energy: -35.889
Dist. restrs. and SS energy: 6.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 147
Temperature: 0.900000
Total energy: -554.626843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.626843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.238228 (E_RNA)
where:
Base-Base interactions energy: -391.925
where: short stacking energy: -159.906
Base-Backbone interact. energy: -0.001
local terms energy: -164.588608
where:
bonds (distance) C4'-P energy: -26.406
bonds (distance) P-C4' energy: -32.484
flat angles C4'-P-C4' energy: -31.519
flat angles P-C4'-P energy: -22.642
tors. eta vs tors. theta energy: -51.538
Dist. restrs. and SS energy: 1.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 147
Temperature: 0.950000
Total energy: -535.805552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.805552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.940195 (E_RNA)
where:
Base-Base interactions energy: -387.812
where: short stacking energy: -146.168
Base-Backbone interact. energy: -0.005
local terms energy: -149.123692
where:
bonds (distance) C4'-P energy: -27.990
bonds (distance) P-C4' energy: -22.526
flat angles C4'-P-C4' energy: -28.637
flat angles P-C4'-P energy: -21.078
tors. eta vs tors. theta energy: -48.892
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: 3, replica: 4
=====================================
Write number: 147
Temperature: 1.000000
Total energy: -535.947958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.947958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.282174 (E_RNA)
where:
Base-Base interactions energy: -382.018
where: short stacking energy: -151.800
Base-Backbone interact. energy: -0.003
local terms energy: -154.260661
where:
bonds (distance) C4'-P energy: -25.632
bonds (distance) P-C4' energy: -26.716
flat angles C4'-P-C4' energy: -28.502
flat angles P-C4'-P energy: -25.122
tors. eta vs tors. theta energy: -48.288
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 147
Temperature: 1.050000
Total energy: -534.796431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.796431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.854395 (E_RNA)
where:
Base-Base interactions energy: -380.046
where: short stacking energy: -153.065
Base-Backbone interact. energy: 0.220
local terms energy: -156.028779
where:
bonds (distance) C4'-P energy: -24.701
bonds (distance) P-C4' energy: -32.024
flat angles C4'-P-C4' energy: -29.438
flat angles P-C4'-P energy: -21.655
tors. eta vs tors. theta energy: -48.210
Dist. restrs. and SS energy: 1.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 147
Temperature: 1.100000
Total energy: -514.270416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.270416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.411577 (E_RNA)
where:
Base-Base interactions energy: -360.894
where: short stacking energy: -143.004
Base-Backbone interact. energy: -0.143
local terms energy: -153.374636
where:
bonds (distance) C4'-P energy: -28.438
bonds (distance) P-C4' energy: -28.911
flat angles C4'-P-C4' energy: -30.389
flat angles P-C4'-P energy: -19.892
tors. eta vs tors. theta energy: -45.744
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 147
Temperature: 1.150000
Total energy: -503.673968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.673968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.169211 (E_RNA)
where:
Base-Base interactions energy: -363.454
where: short stacking energy: -136.906
Base-Backbone interact. energy: -0.003
local terms energy: -140.712045
where:
bonds (distance) C4'-P energy: -22.435
bonds (distance) P-C4' energy: -19.740
flat angles C4'-P-C4' energy: -30.004
flat angles P-C4'-P energy: -21.996
tors. eta vs tors. theta energy: -46.538
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 147
Temperature: 1.200000
Total energy: -494.258044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.258044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.393845 (E_RNA)
where:
Base-Base interactions energy: -354.035
where: short stacking energy: -133.610
Base-Backbone interact. energy: -0.020
local terms energy: -140.637361
where:
bonds (distance) C4'-P energy: -19.511
bonds (distance) P-C4' energy: -27.845
flat angles C4'-P-C4' energy: -29.403
flat angles P-C4'-P energy: -21.077
tors. eta vs tors. theta energy: -42.801
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 147
Temperature: 1.250000
Total energy: -439.366596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.366596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.408303 (E_RNA)
where:
Base-Base interactions energy: -314.715
where: short stacking energy: -119.066
Base-Backbone interact. energy: 0.960
local terms energy: -127.301274
where:
bonds (distance) C4'-P energy: -22.581
bonds (distance) P-C4' energy: -21.334
flat angles C4'-P-C4' energy: -31.152
flat angles P-C4'-P energy: -17.828
tors. eta vs tors. theta energy: -34.405
Dist. restrs. and SS energy: 1.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 147
Temperature: 1.300000
Total energy: -450.199796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.199796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.416641 (E_RNA)
where:
Base-Base interactions energy: -327.586
where: short stacking energy: -123.901
Base-Backbone interact. energy: -0.014
local terms energy: -123.880082
where:
bonds (distance) C4'-P energy: -21.140
bonds (distance) P-C4' energy: -21.403
flat angles C4'-P-C4' energy: -21.892
flat angles P-C4'-P energy: -18.644
tors. eta vs tors. theta energy: -40.801
Dist. restrs. and SS energy: 1.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 147
Temperature: 1.350000
Total energy: -413.465413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.465413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.482617 (E_RNA)
where:
Base-Base interactions energy: -309.729
where: short stacking energy: -118.421
Base-Backbone interact. energy: 1.360
local terms energy: -110.113142
where:
bonds (distance) C4'-P energy: -13.131
bonds (distance) P-C4' energy: -24.496
flat angles C4'-P-C4' energy: -15.611
flat angles P-C4'-P energy: -19.694
tors. eta vs tors. theta energy: -37.181
Dist. restrs. and SS energy: 5.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 148
Temperature: 0.900000
Total energy: -551.546823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.546823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.850875 (E_RNA)
where:
Base-Base interactions energy: -386.552
where: short stacking energy: -152.385
Base-Backbone interact. energy: -0.002
local terms energy: -165.296623
where:
bonds (distance) C4'-P energy: -29.407
bonds (distance) P-C4' energy: -22.666
flat angles C4'-P-C4' energy: -34.823
flat angles P-C4'-P energy: -28.249
tors. eta vs tors. theta energy: -50.152
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 148
Temperature: 0.950000
Total energy: -557.346449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.346449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.519675 (E_RNA)
where:
Base-Base interactions energy: -390.166
where: short stacking energy: -161.125
Base-Backbone interact. energy: -0.005
local terms energy: -167.348697
where:
bonds (distance) C4'-P energy: -27.054
bonds (distance) P-C4' energy: -28.989
flat angles C4'-P-C4' energy: -33.407
flat angles P-C4'-P energy: -26.225
tors. eta vs tors. theta energy: -51.674
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 148
Temperature: 1.000000
Total energy: -538.365156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.365156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.265946 (E_RNA)
where:
Base-Base interactions energy: -377.667
where: short stacking energy: -152.124
Base-Backbone interact. energy: -0.001
local terms energy: -161.597999
where:
bonds (distance) C4'-P energy: -25.289
bonds (distance) P-C4' energy: -31.210
flat angles C4'-P-C4' energy: -32.208
flat angles P-C4'-P energy: -23.669
tors. eta vs tors. theta energy: -49.221
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: 4
=====================================
Write number: 148
Temperature: 1.050000
Total energy: -527.565107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.565107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.876353 (E_RNA)
where:
Base-Base interactions energy: -378.802
where: short stacking energy: -148.296
Base-Backbone interact. energy: -0.004
local terms energy: -150.275236
where:
bonds (distance) C4'-P energy: -29.837
bonds (distance) P-C4' energy: -20.265
flat angles C4'-P-C4' energy: -25.315
flat angles P-C4'-P energy: -24.963
tors. eta vs tors. theta energy: -49.895
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.205 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 148
Temperature: 1.100000
Total energy: -514.004282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.004282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.640649 (E_RNA)
where:
Base-Base interactions energy: -359.172
where: short stacking energy: -138.049
Base-Backbone interact. energy: -0.002
local terms energy: -155.467045
where:
bonds (distance) C4'-P energy: -21.068
bonds (distance) P-C4' energy: -27.178
flat angles C4'-P-C4' energy: -34.743
flat angles P-C4'-P energy: -23.949
tors. eta vs tors. theta energy: -48.529
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: 3
=====================================
Write number: 148
Temperature: 1.150000
Total energy: -507.476688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.476688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.514496 (E_RNA)
where:
Base-Base interactions energy: -360.823
where: short stacking energy: -139.510
Base-Backbone interact. energy: -0.009
local terms energy: -147.682395
where:
bonds (distance) C4'-P energy: -22.223
bonds (distance) P-C4' energy: -29.385
flat angles C4'-P-C4' energy: -27.951
flat angles P-C4'-P energy: -22.380
tors. eta vs tors. theta energy: -45.745
Dist. restrs. and SS energy: 1.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 148
Temperature: 1.200000
Total energy: -507.319578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.319578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.440303 (E_RNA)
where:
Base-Base interactions energy: -368.971
where: short stacking energy: -147.330
Base-Backbone interact. energy: -0.001
local terms energy: -139.468533
where:
bonds (distance) C4'-P energy: -18.668
bonds (distance) P-C4' energy: -17.982
flat angles C4'-P-C4' energy: -29.962
flat angles P-C4'-P energy: -25.626
tors. eta vs tors. theta energy: -47.231
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: 8, replica: 2
=====================================
Write number: 148
Temperature: 1.250000
Total energy: -444.037446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.037446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.675109 (E_RNA)
where:
Base-Base interactions energy: -330.187
where: short stacking energy: -121.236
Base-Backbone interact. energy: 5.262
local terms energy: -120.750753
where:
bonds (distance) C4'-P energy: -17.257
bonds (distance) P-C4' energy: -21.788
flat angles C4'-P-C4' energy: -26.764
flat angles P-C4'-P energy: -19.876
tors. eta vs tors. theta energy: -35.066
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: 9, replica: 5
=====================================
Write number: 148
Temperature: 1.300000
Total energy: -441.672246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.672246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.213666 (E_RNA)
where:
Base-Base interactions energy: -322.805
where: short stacking energy: -117.845
Base-Backbone interact. energy: -0.089
local terms energy: -119.779219
where:
bonds (distance) C4'-P energy: -19.185
bonds (distance) P-C4' energy: -22.788
flat angles C4'-P-C4' energy: -25.850
flat angles P-C4'-P energy: -13.641
tors. eta vs tors. theta energy: -38.315
Dist. restrs. and SS energy: 0.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 148
Temperature: 1.350000
Total energy: -417.411369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.411369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.194476 (E_RNA)
where:
Base-Base interactions energy: -303.941
where: short stacking energy: -111.694
Base-Backbone interact. energy: -0.301
local terms energy: -117.187625
where:
bonds (distance) C4'-P energy: -28.930
bonds (distance) P-C4' energy: -25.469
flat angles C4'-P-C4' energy: -16.064
flat angles P-C4'-P energy: -14.344
tors. eta vs tors. theta energy: -32.381
Dist. restrs. and SS energy: 3.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 149
Temperature: 0.900000
Total energy: -549.942832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.942832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.002583 (E_RNA)
where:
Base-Base interactions energy: -385.958
where: short stacking energy: -151.876
Base-Backbone interact. energy: -0.002
local terms energy: -164.603691
where:
bonds (distance) C4'-P energy: -30.971
bonds (distance) P-C4' energy: -28.088
flat angles C4'-P-C4' energy: -32.987
flat angles P-C4'-P energy: -25.531
tors. eta vs tors. theta energy: -47.025
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 149
Temperature: 0.950000
Total energy: -537.068041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.068041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.485123 (E_RNA)
where:
Base-Base interactions energy: -383.919
where: short stacking energy: -149.332
Base-Backbone interact. energy: -0.036
local terms energy: -153.530592
where:
bonds (distance) C4'-P energy: -28.375
bonds (distance) P-C4' energy: -29.481
flat angles C4'-P-C4' energy: -30.530
flat angles P-C4'-P energy: -20.095
tors. eta vs tors. theta energy: -45.049
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 149
Temperature: 1.000000
Total energy: -533.630887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.630887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.945259 (E_RNA)
where:
Base-Base interactions energy: -372.282
where: short stacking energy: -153.516
Base-Backbone interact. energy: -0.008
local terms energy: -161.655296
where:
bonds (distance) C4'-P energy: -25.066
bonds (distance) P-C4' energy: -31.884
flat angles C4'-P-C4' energy: -32.024
flat angles P-C4'-P energy: -25.433
tors. eta vs tors. theta energy: -47.249
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 149
Temperature: 1.050000
Total energy: -535.330016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.330016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.393519 (E_RNA)
where:
Base-Base interactions energy: -377.058
where: short stacking energy: -148.853
Base-Backbone interact. energy: -0.008
local terms energy: -158.764858
where:
bonds (distance) C4'-P energy: -23.737
bonds (distance) P-C4' energy: -31.444
flat angles C4'-P-C4' energy: -31.805
flat angles P-C4'-P energy: -22.065
tors. eta vs tors. theta energy: -49.714
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 149
Temperature: 1.100000
Total energy: -522.661733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.661733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.811745 (E_RNA)
where:
Base-Base interactions energy: -374.854
where: short stacking energy: -142.508
Base-Backbone interact. energy: -0.004
local terms energy: -147.953377
where:
bonds (distance) C4'-P energy: -28.898
bonds (distance) P-C4' energy: -15.830
flat angles C4'-P-C4' energy: -31.538
flat angles P-C4'-P energy: -21.732
tors. eta vs tors. theta energy: -49.954
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 149
Temperature: 1.150000
Total energy: -509.049445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.049445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.807234 (E_RNA)
where:
Base-Base interactions energy: -354.035
where: short stacking energy: -141.169
Base-Backbone interact. energy: 0.704
local terms energy: -156.476613
where:
bonds (distance) C4'-P energy: -26.040
bonds (distance) P-C4' energy: -24.816
flat angles C4'-P-C4' energy: -35.033
flat angles P-C4'-P energy: -23.146
tors. eta vs tors. theta energy: -47.442
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: 7, replica: 10
=====================================
Write number: 149
Temperature: 1.200000
Total energy: -498.069338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.069338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.634197 (E_RNA)
where:
Base-Base interactions energy: -350.308
where: short stacking energy: -136.275
Base-Backbone interact. energy: -0.132
local terms energy: -148.256585
where:
bonds (distance) C4'-P energy: -23.568
bonds (distance) P-C4' energy: -30.529
flat angles C4'-P-C4' energy: -24.143
flat angles P-C4'-P energy: -23.555
tors. eta vs tors. theta energy: -46.462
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 149
Temperature: 1.250000
Total energy: -481.286476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.286476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.690774 (E_RNA)
where:
Base-Base interactions energy: -347.934
where: short stacking energy: -128.609
Base-Backbone interact. energy: -0.104
local terms energy: -135.039015
where:
bonds (distance) C4'-P energy: -25.250
bonds (distance) P-C4' energy: -19.117
flat angles C4'-P-C4' energy: -28.917
flat angles P-C4'-P energy: -14.894
tors. eta vs tors. theta energy: -46.861
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.386 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 149
Temperature: 1.300000
Total energy: -412.508287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.508287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.089667 (E_RNA)
where:
Base-Base interactions energy: -289.323
where: short stacking energy: -118.222
Base-Backbone interact. energy: 2.448
local terms energy: -127.214608
where:
bonds (distance) C4'-P energy: -24.674
bonds (distance) P-C4' energy: -26.669
flat angles C4'-P-C4' energy: -23.565
flat angles P-C4'-P energy: -17.507
tors. eta vs tors. theta energy: -34.799
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: 10, replica: 7
=====================================
Write number: 149
Temperature: 1.350000
Total energy: -416.574665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.574665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.302897 (E_RNA)
where:
Base-Base interactions energy: -290.684
where: short stacking energy: -106.596
Base-Backbone interact. energy: -1.537
local terms energy: -126.081758
where:
bonds (distance) C4'-P energy: -22.828
bonds (distance) P-C4' energy: -23.604
flat angles C4'-P-C4' energy: -28.302
flat angles P-C4'-P energy: -17.659
tors. eta vs tors. theta energy: -33.689
Dist. restrs. and SS energy: 1.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 150
Temperature: 0.900000
Total energy: -553.266087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.266087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.414362 (E_RNA)
where:
Base-Base interactions energy: -390.735
where: short stacking energy: -156.743
Base-Backbone interact. energy: -0.334
local terms energy: -162.581127
where:
bonds (distance) C4'-P energy: -32.106
bonds (distance) P-C4' energy: -28.211
flat angles C4'-P-C4' energy: -29.954
flat angles P-C4'-P energy: -22.610
tors. eta vs tors. theta energy: -49.699
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 150
Temperature: 0.950000
Total energy: -534.947764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.947764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.408531 (E_RNA)
where:
Base-Base interactions energy: -375.650
where: short stacking energy: -151.760
Base-Backbone interact. energy: -0.001
local terms energy: -160.016396
where:
bonds (distance) C4'-P energy: -25.913
bonds (distance) P-C4' energy: -31.965
flat angles C4'-P-C4' energy: -30.900
flat angles P-C4'-P energy: -25.503
tors. eta vs tors. theta energy: -45.735
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 150
Temperature: 1.000000
Total energy: -539.062130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.062130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.402558 (E_RNA)
where:
Base-Base interactions energy: -379.192
where: short stacking energy: -149.583
Base-Backbone interact. energy: -0.015
local terms energy: -160.196000
where:
bonds (distance) C4'-P energy: -27.248
bonds (distance) P-C4' energy: -26.620
flat angles C4'-P-C4' energy: -33.601
flat angles P-C4'-P energy: -23.955
tors. eta vs tors. theta energy: -48.771
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 150
Temperature: 1.050000
Total energy: -529.054239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.054239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.322867 (E_RNA)
where:
Base-Base interactions energy: -370.374
where: short stacking energy: -146.612
Base-Backbone interact. energy: -0.005
local terms energy: -158.943705
where:
bonds (distance) C4'-P energy: -28.035
bonds (distance) P-C4' energy: -24.414
flat angles C4'-P-C4' energy: -30.521
flat angles P-C4'-P energy: -26.475
tors. eta vs tors. theta energy: -49.499
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 150
Temperature: 1.100000
Total energy: -521.438176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.438176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.640207 (E_RNA)
where:
Base-Base interactions energy: -375.310
where: short stacking energy: -146.765
Base-Backbone interact. energy: -0.010
local terms energy: -146.707847
where:
bonds (distance) C4'-P energy: -27.359
bonds (distance) P-C4' energy: -19.795
flat angles C4'-P-C4' energy: -30.080
flat angles P-C4'-P energy: -21.545
tors. eta vs tors. theta energy: -47.928
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 150
Temperature: 1.150000
Total energy: -518.103560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.103560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.836401 (E_RNA)
where:
Base-Base interactions energy: -367.322
where: short stacking energy: -139.353
Base-Backbone interact. energy: -0.020
local terms energy: -151.494534
where:
bonds (distance) C4'-P energy: -23.334
bonds (distance) P-C4' energy: -29.330
flat angles C4'-P-C4' energy: -29.397
flat angles P-C4'-P energy: -22.443
tors. eta vs tors. theta energy: -46.990
Dist. restrs. and SS energy: 0.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 150
Temperature: 1.200000
Total energy: -488.525655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.525655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.880857 (E_RNA)
where:
Base-Base interactions energy: -345.165
where: short stacking energy: -139.792
Base-Backbone interact. energy: -0.006
local terms energy: -144.924246
where:
bonds (distance) C4'-P energy: -26.304
bonds (distance) P-C4' energy: -19.197
flat angles C4'-P-C4' energy: -29.676
flat angles P-C4'-P energy: -23.646
tors. eta vs tors. theta energy: -46.101
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.215 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 150
Temperature: 1.250000
Total energy: -483.231350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.231350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.880196 (E_RNA)
where:
Base-Base interactions energy: -358.882
where: short stacking energy: -128.733
Base-Backbone interact. energy: -0.168
local terms energy: -124.829672
where:
bonds (distance) C4'-P energy: -19.847
bonds (distance) P-C4' energy: -18.287
flat angles C4'-P-C4' energy: -31.732
flat angles P-C4'-P energy: -13.279
tors. eta vs tors. theta energy: -41.684
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 150
Temperature: 1.300000
Total energy: -438.810951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.810951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.299003 (E_RNA)
where:
Base-Base interactions energy: -319.425
where: short stacking energy: -109.480
Base-Backbone interact. energy: 5.777
local terms energy: -126.946566
where:
bonds (distance) C4'-P energy: -27.704
bonds (distance) P-C4' energy: -23.296
flat angles C4'-P-C4' energy: -25.159
flat angles P-C4'-P energy: -20.831
tors. eta vs tors. theta energy: -29.957
Dist. restrs. and SS energy: 1.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 150
Temperature: 1.350000
Total energy: -417.414269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.414269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.682049 (E_RNA)
where:
Base-Base interactions energy: -316.581
where: short stacking energy: -114.002
Base-Backbone interact. energy: 5.450
local terms energy: -107.550328
where:
bonds (distance) C4'-P energy: -12.987
bonds (distance) P-C4' energy: -19.915
flat angles C4'-P-C4' energy: -28.499
flat angles P-C4'-P energy: -14.337
tors. eta vs tors. theta energy: -31.812
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: 1, replica: 1
=====================================
Write number: 151
Temperature: 0.900000
Total energy: -548.319916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.319916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.630962 (E_RNA)
where:
Base-Base interactions energy: -385.472
where: short stacking energy: -155.347
Base-Backbone interact. energy: -0.019
local terms energy: -163.139791
where:
bonds (distance) C4'-P energy: -28.185
bonds (distance) P-C4' energy: -27.461
flat angles C4'-P-C4' energy: -30.777
flat angles P-C4'-P energy: -26.871
tors. eta vs tors. theta energy: -49.846
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 151
Temperature: 0.950000
Total energy: -548.678814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.678814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.759359 (E_RNA)
where:
Base-Base interactions energy: -389.718
where: short stacking energy: -158.249
Base-Backbone interact. energy: -0.042
local terms energy: -159.000043
where:
bonds (distance) C4'-P energy: -21.180
bonds (distance) P-C4' energy: -31.657
flat angles C4'-P-C4' energy: -31.745
flat angles P-C4'-P energy: -24.902
tors. eta vs tors. theta energy: -49.516
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 151
Temperature: 1.000000
Total energy: -529.246662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.246662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.560019 (E_RNA)
where:
Base-Base interactions energy: -369.002
where: short stacking energy: -140.987
Base-Backbone interact. energy: -0.001
local terms energy: -160.557454
where:
bonds (distance) C4'-P energy: -25.785
bonds (distance) P-C4' energy: -28.999
flat angles C4'-P-C4' energy: -32.607
flat angles P-C4'-P energy: -25.273
tors. eta vs tors. theta energy: -47.894
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 151
Temperature: 1.050000
Total energy: -519.926743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.926743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.167703 (E_RNA)
where:
Base-Base interactions energy: -372.015
where: short stacking energy: -140.111
Base-Backbone interact. energy: -0.039
local terms energy: -148.209673
where:
bonds (distance) C4'-P energy: -24.613
bonds (distance) P-C4' energy: -31.128
flat angles C4'-P-C4' energy: -30.140
flat angles P-C4'-P energy: -20.914
tors. eta vs tors. theta energy: -41.415
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 151
Temperature: 1.100000
Total energy: -508.702277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.702277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.948757 (E_RNA)
where:
Base-Base interactions energy: -357.273
where: short stacking energy: -138.193
Base-Backbone interact. energy: -0.017
local terms energy: -151.658118
where:
bonds (distance) C4'-P energy: -27.229
bonds (distance) P-C4' energy: -26.775
flat angles C4'-P-C4' energy: -31.515
flat angles P-C4'-P energy: -19.644
tors. eta vs tors. theta energy: -46.495
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 151
Temperature: 1.150000
Total energy: -487.504616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.504616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.833266 (E_RNA)
where:
Base-Base interactions energy: -360.004
where: short stacking energy: -138.069
Base-Backbone interact. energy: 1.173
local terms energy: -129.002207
where:
bonds (distance) C4'-P energy: -26.072
bonds (distance) P-C4' energy: -16.305
flat angles C4'-P-C4' energy: -26.253
flat angles P-C4'-P energy: -18.358
tors. eta vs tors. theta energy: -42.015
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 151
Temperature: 1.200000
Total energy: -502.451866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.451866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.627897 (E_RNA)
where:
Base-Base interactions energy: -362.748
where: short stacking energy: -137.201
Base-Backbone interact. energy: -0.003
local terms energy: -139.876026
where:
bonds (distance) C4'-P energy: -27.380
bonds (distance) P-C4' energy: -24.531
flat angles C4'-P-C4' energy: -25.795
flat angles P-C4'-P energy: -19.328
tors. eta vs tors. theta energy: -42.843
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 151
Temperature: 1.250000
Total energy: -499.493329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.493329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.615248 (E_RNA)
where:
Base-Base interactions energy: -361.401
where: short stacking energy: -134.580
Base-Backbone interact. energy: -0.025
local terms energy: -139.700494
where:
bonds (distance) C4'-P energy: -22.998
bonds (distance) P-C4' energy: -27.942
flat angles C4'-P-C4' energy: -26.953
flat angles P-C4'-P energy: -20.354
tors. eta vs tors. theta energy: -41.454
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.512 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 151
Temperature: 1.300000
Total energy: -423.075654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.075654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.452888 (E_RNA)
where:
Base-Base interactions energy: -305.292
where: short stacking energy: -105.314
Base-Backbone interact. energy: 0.909
local terms energy: -121.771599
where:
bonds (distance) C4'-P energy: -22.907
bonds (distance) P-C4' energy: -25.975
flat angles C4'-P-C4' energy: -21.386
flat angles P-C4'-P energy: -21.404
tors. eta vs tors. theta energy: -30.100
Dist. restrs. and SS energy: 2.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 151
Temperature: 1.350000
Total energy: -407.698785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.698785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.268036 (E_RNA)
where:
Base-Base interactions energy: -284.497
where: short stacking energy: -107.979
Base-Backbone interact. energy: 0.412
local terms energy: -126.183474
where:
bonds (distance) C4'-P energy: -23.418
bonds (distance) P-C4' energy: -27.592
flat angles C4'-P-C4' energy: -21.738
flat angles P-C4'-P energy: -20.030
tors. eta vs tors. theta energy: -33.407
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: 1, replica: 4
=====================================
Write number: 152
Temperature: 0.900000
Total energy: -547.580864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.580864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.901575 (E_RNA)
where:
Base-Base interactions energy: -390.332
where: short stacking energy: -147.810
Base-Backbone interact. energy: -0.593
local terms energy: -156.976702
where:
bonds (distance) C4'-P energy: -26.441
bonds (distance) P-C4' energy: -25.926
flat angles C4'-P-C4' energy: -34.115
flat angles P-C4'-P energy: -24.777
tors. eta vs tors. theta energy: -45.717
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 152
Temperature: 0.950000
Total energy: -542.043350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.043350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.409757 (E_RNA)
where:
Base-Base interactions energy: -380.714
where: short stacking energy: -148.318
Base-Backbone interact. energy: -0.000
local terms energy: -162.240595
where:
bonds (distance) C4'-P energy: -26.985
bonds (distance) P-C4' energy: -25.776
flat angles C4'-P-C4' energy: -34.776
flat angles P-C4'-P energy: -25.366
tors. eta vs tors. theta energy: -49.339
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 152
Temperature: 1.000000
Total energy: -525.862129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.862129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.025574 (E_RNA)
where:
Base-Base interactions energy: -371.671
where: short stacking energy: -140.265
Base-Backbone interact. energy: -0.003
local terms energy: -154.351234
where:
bonds (distance) C4'-P energy: -20.988
bonds (distance) P-C4' energy: -31.056
flat angles C4'-P-C4' energy: -32.812
flat angles P-C4'-P energy: -24.645
tors. eta vs tors. theta energy: -44.850
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 152
Temperature: 1.050000
Total energy: -522.820193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.820193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.224841 (E_RNA)
where:
Base-Base interactions energy: -366.177
where: short stacking energy: -141.689
Base-Backbone interact. energy: -0.005
local terms energy: -158.042695
where:
bonds (distance) C4'-P energy: -29.033
bonds (distance) P-C4' energy: -28.020
flat angles C4'-P-C4' energy: -33.164
flat angles P-C4'-P energy: -20.753
tors. eta vs tors. theta energy: -47.072
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: 5
=====================================
Write number: 152
Temperature: 1.100000
Total energy: -505.535765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.535765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.783762 (E_RNA)
where:
Base-Base interactions energy: -363.818
where: short stacking energy: -141.466
Base-Backbone interact. energy: -0.492
local terms energy: -141.815491
where:
bonds (distance) C4'-P energy: -22.716
bonds (distance) P-C4' energy: -24.632
flat angles C4'-P-C4' energy: -27.422
flat angles P-C4'-P energy: -22.830
tors. eta vs tors. theta energy: -44.216
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 152
Temperature: 1.150000
Total energy: -504.057859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.057859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.879717 (E_RNA)
where:
Base-Base interactions energy: -362.360
where: short stacking energy: -140.998
Base-Backbone interact. energy: -0.046
local terms energy: -142.474120
where:
bonds (distance) C4'-P energy: -29.517
bonds (distance) P-C4' energy: -20.715
flat angles C4'-P-C4' energy: -24.065
flat angles P-C4'-P energy: -22.799
tors. eta vs tors. theta energy: -45.377
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: 7, replica: 10
=====================================
Write number: 152
Temperature: 1.200000
Total energy: -500.678560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.678560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.121719 (E_RNA)
where:
Base-Base interactions energy: -367.139
where: short stacking energy: -136.134
Base-Backbone interact. energy: -0.006
local terms energy: -133.977265
where:
bonds (distance) C4'-P energy: -18.874
bonds (distance) P-C4' energy: -24.137
flat angles C4'-P-C4' energy: -28.593
flat angles P-C4'-P energy: -17.483
tors. eta vs tors. theta energy: -44.890
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 152
Temperature: 1.250000
Total energy: -481.816927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.816927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.141782 (E_RNA)
where:
Base-Base interactions energy: -353.903
where: short stacking energy: -137.424
Base-Backbone interact. energy: -0.002
local terms energy: -128.237421
where:
bonds (distance) C4'-P energy: -15.328
bonds (distance) P-C4' energy: -23.384
flat angles C4'-P-C4' energy: -28.689
flat angles P-C4'-P energy: -18.393
tors. eta vs tors. theta energy: -42.444
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: 9, replica: 7
=====================================
Write number: 152
Temperature: 1.300000
Total energy: -431.750383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.750383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.010393 (E_RNA)
where:
Base-Base interactions energy: -307.425
where: short stacking energy: -112.157
Base-Backbone interact. energy: -0.784
local terms energy: -124.801593
where:
bonds (distance) C4'-P energy: -22.263
bonds (distance) P-C4' energy: -21.571
flat angles C4'-P-C4' energy: -26.648
flat angles P-C4'-P energy: -18.371
tors. eta vs tors. theta energy: -35.948
Dist. restrs. and SS energy: 1.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 152
Temperature: 1.350000
Total energy: -407.655651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.655651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.260368 (E_RNA)
where:
Base-Base interactions energy: -287.739
where: short stacking energy: -93.584
Base-Backbone interact. energy: -0.586
local terms energy: -120.526419
where:
bonds (distance) C4'-P energy: -20.595
bonds (distance) P-C4' energy: -28.188
flat angles C4'-P-C4' energy: -20.216
flat angles P-C4'-P energy: -20.576
tors. eta vs tors. theta energy: -30.951
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 153
Temperature: 0.900000
Total energy: -552.119323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.119323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.621361 (E_RNA)
where:
Base-Base interactions energy: -382.453
where: short stacking energy: -152.933
Base-Backbone interact. energy: -0.041
local terms energy: -170.126807
where:
bonds (distance) C4'-P energy: -31.182
bonds (distance) P-C4' energy: -30.367
flat angles C4'-P-C4' energy: -33.101
flat angles P-C4'-P energy: -27.736
tors. eta vs tors. theta energy: -47.741
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: 2, replica: 1
=====================================
Write number: 153
Temperature: 0.950000
Total energy: -545.219508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.219508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.543396 (E_RNA)
where:
Base-Base interactions energy: -380.661
where: short stacking energy: -150.262
Base-Backbone interact. energy: -0.000
local terms energy: -165.928560
where:
bonds (distance) C4'-P energy: -28.900
bonds (distance) P-C4' energy: -29.402
flat angles C4'-P-C4' energy: -33.582
flat angles P-C4'-P energy: -23.694
tors. eta vs tors. theta energy: -50.352
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.047 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 153
Temperature: 1.000000
Total energy: -523.398757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.398757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.840180 (E_RNA)
where:
Base-Base interactions energy: -365.072
where: short stacking energy: -140.234
Base-Backbone interact. energy: -0.047
local terms energy: -158.721249
where:
bonds (distance) C4'-P energy: -26.923
bonds (distance) P-C4' energy: -29.576
flat angles C4'-P-C4' energy: -33.726
flat angles P-C4'-P energy: -25.403
tors. eta vs tors. theta energy: -43.094
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 153
Temperature: 1.050000
Total energy: -530.279403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.279403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.258627 (E_RNA)
where:
Base-Base interactions energy: -380.645
where: short stacking energy: -147.124
Base-Backbone interact. energy: -0.002
local terms energy: -150.611845
where:
bonds (distance) C4'-P energy: -24.329
bonds (distance) P-C4' energy: -23.491
flat angles C4'-P-C4' energy: -33.772
flat angles P-C4'-P energy: -17.978
tors. eta vs tors. theta energy: -51.042
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: 5, replica: 5
=====================================
Write number: 153
Temperature: 1.100000
Total energy: -510.481416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.481416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.511949 (E_RNA)
where:
Base-Base interactions energy: -363.551
where: short stacking energy: -143.907
Base-Backbone interact. energy: -0.003
local terms energy: -150.780848
where:
bonds (distance) C4'-P energy: -20.170
bonds (distance) P-C4' energy: -28.885
flat angles C4'-P-C4' energy: -32.090
flat angles P-C4'-P energy: -23.291
tors. eta vs tors. theta energy: -46.345
Dist. restrs. and SS energy: 1.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.823 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 153
Temperature: 1.150000
Total energy: -503.634445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.634445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.723378 (E_RNA)
where:
Base-Base interactions energy: -369.646
where: short stacking energy: -143.748
Base-Backbone interact. energy: 1.282
local terms energy: -135.358996
where:
bonds (distance) C4'-P energy: -19.697
bonds (distance) P-C4' energy: -20.245
flat angles C4'-P-C4' energy: -28.255
flat angles P-C4'-P energy: -21.667
tors. eta vs tors. theta energy: -45.495
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 153
Temperature: 1.200000
Total energy: -503.847030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.847030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.983205 (E_RNA)
where:
Base-Base interactions energy: -353.076
where: short stacking energy: -136.666
Base-Backbone interact. energy: 0.264
local terms energy: -151.171007
where:
bonds (distance) C4'-P energy: -27.646
bonds (distance) P-C4' energy: -28.403
flat angles C4'-P-C4' energy: -26.883
flat angles P-C4'-P energy: -20.961
tors. eta vs tors. theta energy: -47.279
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 153
Temperature: 1.250000
Total energy: -489.116784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.116784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.995830 (E_RNA)
where:
Base-Base interactions energy: -350.309
where: short stacking energy: -133.369
Base-Backbone interact. energy: -0.847
local terms energy: -138.839530
where:
bonds (distance) C4'-P energy: -22.237
bonds (distance) P-C4' energy: -26.930
flat angles C4'-P-C4' energy: -23.285
flat angles P-C4'-P energy: -20.871
tors. eta vs tors. theta energy: -45.517
Dist. restrs. and SS energy: 0.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 153
Temperature: 1.300000
Total energy: -432.344335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.344335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.123088 (E_RNA)
where:
Base-Base interactions energy: -316.929
where: short stacking energy: -119.909
Base-Backbone interact. energy: 5.740
local terms energy: -123.933346
where:
bonds (distance) C4'-P energy: -28.477
bonds (distance) P-C4' energy: -18.136
flat angles C4'-P-C4' energy: -28.965
flat angles P-C4'-P energy: -14.777
tors. eta vs tors. theta energy: -33.578
Dist. restrs. and SS energy: 2.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 153
Temperature: 1.350000
Total energy: -427.953179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.953179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.447527 (E_RNA)
where:
Base-Base interactions energy: -304.903
where: short stacking energy: -107.157
Base-Backbone interact. energy: -0.410
local terms energy: -124.134323
where:
bonds (distance) C4'-P energy: -21.952
bonds (distance) P-C4' energy: -30.337
flat angles C4'-P-C4' energy: -19.034
flat angles P-C4'-P energy: -16.746
tors. eta vs tors. theta energy: -36.066
Dist. restrs. and SS energy: 1.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 154
Temperature: 0.900000
Total energy: -543.726687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.726687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.224693 (E_RNA)
where:
Base-Base interactions energy: -377.700
where: short stacking energy: -151.453
Base-Backbone interact. energy: -0.015
local terms energy: -166.509381
where:
bonds (distance) C4'-P energy: -25.621
bonds (distance) P-C4' energy: -29.385
flat angles C4'-P-C4' energy: -35.631
flat angles P-C4'-P energy: -26.779
tors. eta vs tors. theta energy: -49.094
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: 2, replica: 4
=====================================
Write number: 154
Temperature: 0.950000
Total energy: -541.872270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.872270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.048468 (E_RNA)
where:
Base-Base interactions energy: -375.712
where: short stacking energy: -154.399
Base-Backbone interact. energy: -0.004
local terms energy: -166.333364
where:
bonds (distance) C4'-P energy: -28.677
bonds (distance) P-C4' energy: -28.892
flat angles C4'-P-C4' energy: -32.589
flat angles P-C4'-P energy: -25.120
tors. eta vs tors. theta energy: -51.056
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 154
Temperature: 1.000000
Total energy: -535.930065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.930065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.273256 (E_RNA)
where:
Base-Base interactions energy: -389.399
where: short stacking energy: -154.865
Base-Backbone interact. energy: -0.002
local terms energy: -146.872368
where:
bonds (distance) C4'-P energy: -22.443
bonds (distance) P-C4' energy: -25.696
flat angles C4'-P-C4' energy: -24.613
flat angles P-C4'-P energy: -24.987
tors. eta vs tors. theta energy: -49.134
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 154
Temperature: 1.050000
Total energy: -527.280140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.280140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.579759 (E_RNA)
where:
Base-Base interactions energy: -370.033
where: short stacking energy: -146.821
Base-Backbone interact. energy: 0.301
local terms energy: -158.607910
where:
bonds (distance) C4'-P energy: -27.161
bonds (distance) P-C4' energy: -27.220
flat angles C4'-P-C4' energy: -30.897
flat angles P-C4'-P energy: -24.625
tors. eta vs tors. theta energy: -48.705
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 154
Temperature: 1.100000
Total energy: -513.179734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.179734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.472037 (E_RNA)
where:
Base-Base interactions energy: -374.158
where: short stacking energy: -149.088
Base-Backbone interact. energy: -0.032
local terms energy: -139.282282
where:
bonds (distance) C4'-P energy: -14.265
bonds (distance) P-C4' energy: -28.290
flat angles C4'-P-C4' energy: -23.139
flat angles P-C4'-P energy: -25.461
tors. eta vs tors. theta energy: -48.127
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 154
Temperature: 1.150000
Total energy: -515.687594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.687594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.434910 (E_RNA)
where:
Base-Base interactions energy: -369.280
where: short stacking energy: -146.617
Base-Backbone interact. energy: -0.003
local terms energy: -147.269977
where:
bonds (distance) C4'-P energy: -26.342
bonds (distance) P-C4' energy: -27.696
flat angles C4'-P-C4' energy: -25.182
flat angles P-C4'-P energy: -20.079
tors. eta vs tors. theta energy: -47.971
Dist. restrs. and SS energy: 0.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 154
Temperature: 1.200000
Total energy: -506.537413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.537413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.055883 (E_RNA)
where:
Base-Base interactions energy: -359.801
where: short stacking energy: -141.776
Base-Backbone interact. energy: -0.011
local terms energy: -147.244456
where:
bonds (distance) C4'-P energy: -23.195
bonds (distance) P-C4' energy: -27.625
flat angles C4'-P-C4' energy: -28.976
flat angles P-C4'-P energy: -22.417
tors. eta vs tors. theta energy: -45.031
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 154
Temperature: 1.250000
Total energy: -489.651682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.651682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.397886 (E_RNA)
where:
Base-Base interactions energy: -357.931
where: short stacking energy: -146.667
Base-Backbone interact. energy: -0.010
local terms energy: -136.235100
where:
bonds (distance) C4'-P energy: -24.195
bonds (distance) P-C4' energy: -19.388
flat angles C4'-P-C4' energy: -28.005
flat angles P-C4'-P energy: -19.294
tors. eta vs tors. theta energy: -45.353
Dist. restrs. and SS energy: 0.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.778 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 154
Temperature: 1.300000
Total energy: -446.596604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.596604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.502775 (E_RNA)
where:
Base-Base interactions energy: -323.122
where: short stacking energy: -121.770
Base-Backbone interact. energy: 1.618
local terms energy: -125.998416
where:
bonds (distance) C4'-P energy: -28.275
bonds (distance) P-C4' energy: -21.610
flat angles C4'-P-C4' energy: -25.285
flat angles P-C4'-P energy: -17.416
tors. eta vs tors. theta energy: -33.412
Dist. restrs. and SS energy: 0.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 154
Temperature: 1.350000
Total energy: -408.964521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.964521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.489799 (E_RNA)
where:
Base-Base interactions energy: -302.382
where: short stacking energy: -112.521
Base-Backbone interact. energy: 2.633
local terms energy: -109.745057
where:
bonds (distance) C4'-P energy: -16.519
bonds (distance) P-C4' energy: -25.729
flat angles C4'-P-C4' energy: -18.499
flat angles P-C4'-P energy: -15.965
tors. eta vs tors. theta energy: -33.034
Dist. restrs. and SS energy: 0.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 155
Temperature: 0.900000
Total energy: -549.799169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.799169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.112870 (E_RNA)
where:
Base-Base interactions energy: -387.841
where: short stacking energy: -152.492
Base-Backbone interact. energy: -0.125
local terms energy: -162.147342
where:
bonds (distance) C4'-P energy: -22.354
bonds (distance) P-C4' energy: -28.145
flat angles C4'-P-C4' energy: -34.706
flat angles P-C4'-P energy: -25.922
tors. eta vs tors. theta energy: -51.021
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 155
Temperature: 0.950000
Total energy: -537.957966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.957966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.530300 (E_RNA)
where:
Base-Base interactions energy: -378.254
where: short stacking energy: -150.003
Base-Backbone interact. energy: -0.003
local terms energy: -160.273373
where:
bonds (distance) C4'-P energy: -30.056
bonds (distance) P-C4' energy: -30.917
flat angles C4'-P-C4' energy: -27.542
flat angles P-C4'-P energy: -24.954
tors. eta vs tors. theta energy: -46.804
Dist. restrs. and SS energy: 0.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 155
Temperature: 1.000000
Total energy: -540.246966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.246966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.565036 (E_RNA)
where:
Base-Base interactions energy: -383.588
where: short stacking energy: -150.684
Base-Backbone interact. energy: -0.002
local terms energy: -156.974777
where:
bonds (distance) C4'-P energy: -25.909
bonds (distance) P-C4' energy: -30.126
flat angles C4'-P-C4' energy: -31.990
flat angles P-C4'-P energy: -22.517
tors. eta vs tors. theta energy: -46.433
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 155
Temperature: 1.050000
Total energy: -525.262278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.262278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.034583 (E_RNA)
where:
Base-Base interactions energy: -372.756
where: short stacking energy: -143.895
Base-Backbone interact. energy: -0.001
local terms energy: -153.912881
where:
bonds (distance) C4'-P energy: -25.892
bonds (distance) P-C4' energy: -22.718
flat angles C4'-P-C4' energy: -35.134
flat angles P-C4'-P energy: -20.260
tors. eta vs tors. theta energy: -49.909
Dist. restrs. and SS energy: 0.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 155
Temperature: 1.100000
Total energy: -505.612137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.612137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.230195 (E_RNA)
where:
Base-Base interactions energy: -365.846
where: short stacking energy: -144.367
Base-Backbone interact. energy: 0.245
local terms energy: -143.602578
where:
bonds (distance) C4'-P energy: -22.054
bonds (distance) P-C4' energy: -25.280
flat angles C4'-P-C4' energy: -30.375
flat angles P-C4'-P energy: -22.211
tors. eta vs tors. theta energy: -43.683
Dist. restrs. and SS energy: 0.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.973 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 155
Temperature: 1.150000
Total energy: -507.641470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.641470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.249898 (E_RNA)
where:
Base-Base interactions energy: -368.064
where: short stacking energy: -142.190
Base-Backbone interact. energy: -0.085
local terms energy: -142.425292
where:
bonds (distance) C4'-P energy: -24.467
bonds (distance) P-C4' energy: -23.110
flat angles C4'-P-C4' energy: -27.268
flat angles P-C4'-P energy: -23.148
tors. eta vs tors. theta energy: -44.432
Dist. restrs. and SS energy: 0.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.325 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 155
Temperature: 1.200000
Total energy: -493.211437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.211437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.890995 (E_RNA)
where:
Base-Base interactions energy: -361.667
where: short stacking energy: -146.892
Base-Backbone interact. energy: -0.126
local terms energy: -132.098401
where:
bonds (distance) C4'-P energy: -23.179
bonds (distance) P-C4' energy: -20.162
flat angles C4'-P-C4' energy: -28.052
flat angles P-C4'-P energy: -18.857
tors. eta vs tors. theta energy: -41.847
Dist. restrs. and SS energy: 0.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 155
Temperature: 1.250000
Total energy: -482.505075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.505075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.176569 (E_RNA)
where:
Base-Base interactions energy: -347.582
where: short stacking energy: -131.468
Base-Backbone interact. energy: 0.554
local terms energy: -136.988114
where:
bonds (distance) C4'-P energy: -23.961
bonds (distance) P-C4' energy: -20.815
flat angles C4'-P-C4' energy: -27.478
flat angles P-C4'-P energy: -20.565
tors. eta vs tors. theta energy: -44.168
Dist. restrs. and SS energy: 0.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 155
Temperature: 1.300000
Total energy: -441.449871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.449871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.744400 (E_RNA)
where:
Base-Base interactions energy: -315.519
where: short stacking energy: -116.024
Base-Backbone interact. energy: 0.301
local terms energy: -130.526363
where:
bonds (distance) C4'-P energy: -23.656
bonds (distance) P-C4' energy: -23.191
flat angles C4'-P-C4' energy: -30.262
flat angles P-C4'-P energy: -21.870
tors. eta vs tors. theta energy: -31.548
Dist. restrs. and SS energy: 4.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 155
Temperature: 1.350000
Total energy: -424.873708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.873708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.371554 (E_RNA)
where:
Base-Base interactions energy: -320.563
where: short stacking energy: -117.727
Base-Backbone interact. energy: 5.694
local terms energy: -113.291347
where:
bonds (distance) C4'-P energy: -18.807
bonds (distance) P-C4' energy: -17.290
flat angles C4'-P-C4' energy: -28.397
flat angles P-C4'-P energy: -14.726
tors. eta vs tors. theta energy: -34.070
Dist. restrs. and SS energy: 2.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.789 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 156
Temperature: 0.900000
Total energy: -541.569685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.569685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.672694 (E_RNA)
where:
Base-Base interactions energy: -381.807
where: short stacking energy: -147.367
Base-Backbone interact. energy: -0.005
local terms energy: -159.861335
where:
bonds (distance) C4'-P energy: -31.177
bonds (distance) P-C4' energy: -25.390
flat angles C4'-P-C4' energy: -30.563
flat angles P-C4'-P energy: -23.752
tors. eta vs tors. theta energy: -48.979
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 156
Temperature: 0.950000
Total energy: -547.441088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.441088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.014693 (E_RNA)
where:
Base-Base interactions energy: -386.827
where: short stacking energy: -146.661
Base-Backbone interact. energy: -0.003
local terms energy: -161.557551
where:
bonds (distance) C4'-P energy: -21.152
bonds (distance) P-C4' energy: -32.719
flat angles C4'-P-C4' energy: -33.351
flat angles P-C4'-P energy: -24.917
tors. eta vs tors. theta energy: -49.418
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 156
Temperature: 1.000000
Total energy: -536.808986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.808986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.413792 (E_RNA)
where:
Base-Base interactions energy: -381.589
where: short stacking energy: -146.284
Base-Backbone interact. energy: 0.431
local terms energy: -156.256399
where:
bonds (distance) C4'-P energy: -26.467
bonds (distance) P-C4' energy: -26.590
flat angles C4'-P-C4' energy: -31.945
flat angles P-C4'-P energy: -22.970
tors. eta vs tors. theta energy: -48.285
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 156
Temperature: 1.050000
Total energy: -524.291463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.291463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.538932 (E_RNA)
where:
Base-Base interactions energy: -377.849
where: short stacking energy: -152.323
Base-Backbone interact. energy: -0.012
local terms energy: -146.678011
where:
bonds (distance) C4'-P energy: -24.263
bonds (distance) P-C4' energy: -20.900
flat angles C4'-P-C4' energy: -31.071
flat angles P-C4'-P energy: -23.092
tors. eta vs tors. theta energy: -47.352
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 156
Temperature: 1.100000
Total energy: -516.537810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.537810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.252426 (E_RNA)
where:
Base-Base interactions energy: -370.535
where: short stacking energy: -137.400
Base-Backbone interact. energy: -0.184
local terms energy: -146.533877
where:
bonds (distance) C4'-P energy: -27.678
bonds (distance) P-C4' energy: -22.889
flat angles C4'-P-C4' energy: -29.596
flat angles P-C4'-P energy: -23.586
tors. eta vs tors. theta energy: -42.785
Dist. restrs. and SS energy: 0.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 156
Temperature: 1.150000
Total energy: -504.953750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.953750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.581317 (E_RNA)
where:
Base-Base interactions energy: -359.591
where: short stacking energy: -140.448
Base-Backbone interact. energy: -0.093
local terms energy: -145.897374
where:
bonds (distance) C4'-P energy: -27.646
bonds (distance) P-C4' energy: -21.682
flat angles C4'-P-C4' energy: -29.947
flat angles P-C4'-P energy: -19.818
tors. eta vs tors. theta energy: -46.804
Dist. restrs. and SS energy: 0.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 156
Temperature: 1.200000
Total energy: -492.974716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.974716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.275282 (E_RNA)
where:
Base-Base interactions energy: -354.164
where: short stacking energy: -129.716
Base-Backbone interact. energy: -0.169
local terms energy: -138.942034
where:
bonds (distance) C4'-P energy: -28.930
bonds (distance) P-C4' energy: -17.798
flat angles C4'-P-C4' energy: -26.508
flat angles P-C4'-P energy: -22.229
tors. eta vs tors. theta energy: -43.477
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 156
Temperature: 1.250000
Total energy: -494.370618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.370618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.563401 (E_RNA)
where:
Base-Base interactions energy: -361.680
where: short stacking energy: -135.508
Base-Backbone interact. energy: -0.076
local terms energy: -133.878941
where:
bonds (distance) C4'-P energy: -21.075
bonds (distance) P-C4' energy: -17.144
flat angles C4'-P-C4' energy: -27.637
flat angles P-C4'-P energy: -22.979
tors. eta vs tors. theta energy: -45.044
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.071 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 156
Temperature: 1.300000
Total energy: -446.863324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.863324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.268307 (E_RNA)
where:
Base-Base interactions energy: -313.273
where: short stacking energy: -120.677
Base-Backbone interact. energy: 4.506
local terms energy: -139.501676
where:
bonds (distance) C4'-P energy: -26.288
bonds (distance) P-C4' energy: -23.250
flat angles C4'-P-C4' energy: -29.430
flat angles P-C4'-P energy: -20.108
tors. eta vs tors. theta energy: -40.425
Dist. restrs. and SS energy: 1.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 156
Temperature: 1.350000
Total energy: -413.620281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.620281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.679343 (E_RNA)
where:
Base-Base interactions energy: -293.935
where: short stacking energy: -110.518
Base-Backbone interact. energy: 0.899
local terms energy: -122.643239
where:
bonds (distance) C4'-P energy: -18.759
bonds (distance) P-C4' energy: -23.792
flat angles C4'-P-C4' energy: -26.849
flat angles P-C4'-P energy: -21.236
tors. eta vs tors. theta energy: -32.006
Dist. restrs. and SS energy: 2.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 157
Temperature: 0.900000
Total energy: -540.095681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.095681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.980354 (E_RNA)
where:
Base-Base interactions energy: -387.417
where: short stacking energy: -156.278
Base-Backbone interact. energy: 0.284
local terms energy: -153.847766
where:
bonds (distance) C4'-P energy: -27.051
bonds (distance) P-C4' energy: -26.492
flat angles C4'-P-C4' energy: -27.456
flat angles P-C4'-P energy: -23.554
tors. eta vs tors. theta energy: -49.295
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: 4
=====================================
Write number: 157
Temperature: 0.950000
Total energy: -538.439534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.439534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.609791 (E_RNA)
where:
Base-Base interactions energy: -388.695
where: short stacking energy: -154.543
Base-Backbone interact. energy: -0.168
local terms energy: -149.746288
where:
bonds (distance) C4'-P energy: -25.843
bonds (distance) P-C4' energy: -27.631
flat angles C4'-P-C4' energy: -27.887
flat angles P-C4'-P energy: -22.928
tors. eta vs tors. theta energy: -45.457
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 157
Temperature: 1.000000
Total energy: -542.851246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.851246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.034997 (E_RNA)
where:
Base-Base interactions energy: -379.771
where: short stacking energy: -149.418
Base-Backbone interact. energy: -0.001
local terms energy: -163.286222
where:
bonds (distance) C4'-P energy: -30.370
bonds (distance) P-C4' energy: -23.937
flat angles C4'-P-C4' energy: -33.052
flat angles P-C4'-P energy: -27.342
tors. eta vs tors. theta energy: -48.585
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 157
Temperature: 1.050000
Total energy: -526.713960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.713960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.950942 (E_RNA)
where:
Base-Base interactions energy: -367.294
where: short stacking energy: -152.372
Base-Backbone interact. energy: -0.426
local terms energy: -159.231286
where:
bonds (distance) C4'-P energy: -29.253
bonds (distance) P-C4' energy: -30.956
flat angles C4'-P-C4' energy: -32.359
flat angles P-C4'-P energy: -18.366
tors. eta vs tors. theta energy: -48.297
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 157
Temperature: 1.100000
Total energy: -529.396888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.396888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.650028 (E_RNA)
where:
Base-Base interactions energy: -372.403
where: short stacking energy: -145.992
Base-Backbone interact. energy: -0.000
local terms energy: -157.247289
where:
bonds (distance) C4'-P energy: -27.664
bonds (distance) P-C4' energy: -31.365
flat angles C4'-P-C4' energy: -31.621
flat angles P-C4'-P energy: -16.959
tors. eta vs tors. theta energy: -49.638
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 157
Temperature: 1.150000
Total energy: -497.367707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.367707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.610021 (E_RNA)
where:
Base-Base interactions energy: -351.838
where: short stacking energy: -136.517
Base-Backbone interact. energy: 0.781
local terms energy: -146.552920
where:
bonds (distance) C4'-P energy: -27.520
bonds (distance) P-C4' energy: -25.118
flat angles C4'-P-C4' energy: -28.583
flat angles P-C4'-P energy: -19.478
tors. eta vs tors. theta energy: -45.853
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 157
Temperature: 1.200000
Total energy: -491.566497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.566497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.060138 (E_RNA)
where:
Base-Base interactions energy: -362.694
where: short stacking energy: -134.930
Base-Backbone interact. energy: -0.163
local terms energy: -129.203662
where:
bonds (distance) C4'-P energy: -16.109
bonds (distance) P-C4' energy: -26.503
flat angles C4'-P-C4' energy: -26.338
flat angles P-C4'-P energy: -16.374
tors. eta vs tors. theta energy: -43.880
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: 8, replica: 7
=====================================
Write number: 157
Temperature: 1.250000
Total energy: -449.508881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.508881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.052952 (E_RNA)
where:
Base-Base interactions energy: -333.110
where: short stacking energy: -116.470
Base-Backbone interact. energy: 2.831
local terms energy: -120.773379
where:
bonds (distance) C4'-P energy: -19.698
bonds (distance) P-C4' energy: -14.177
flat angles C4'-P-C4' energy: -31.655
flat angles P-C4'-P energy: -20.739
tors. eta vs tors. theta energy: -34.505
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: 9, replica: 9
=====================================
Write number: 157
Temperature: 1.300000
Total energy: -482.873718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.873718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.110797 (E_RNA)
where:
Base-Base interactions energy: -344.145
where: short stacking energy: -126.695
Base-Backbone interact. energy: -0.110
local terms energy: -141.696758
where:
bonds (distance) C4'-P energy: -32.532
bonds (distance) P-C4' energy: -19.199
flat angles C4'-P-C4' energy: -28.172
flat angles P-C4'-P energy: -20.176
tors. eta vs tors. theta energy: -41.618
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.842 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 157
Temperature: 1.350000
Total energy: -412.653476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.653476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.830005 (E_RNA)
where:
Base-Base interactions energy: -292.016
where: short stacking energy: -114.083
Base-Backbone interact. energy: 0.130
local terms energy: -123.663897
where:
bonds (distance) C4'-P energy: -19.706
bonds (distance) P-C4' energy: -21.826
flat angles C4'-P-C4' energy: -25.673
flat angles P-C4'-P energy: -23.643
tors. eta vs tors. theta energy: -32.816
Dist. restrs. and SS energy: 2.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 158
Temperature: 0.900000
Total energy: -551.557377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.557377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.146302 (E_RNA)
where:
Base-Base interactions energy: -392.344
where: short stacking energy: -156.013
Base-Backbone interact. energy: -0.001
local terms energy: -160.201917
where:
bonds (distance) C4'-P energy: -27.291
bonds (distance) P-C4' energy: -22.371
flat angles C4'-P-C4' energy: -34.521
flat angles P-C4'-P energy: -28.087
tors. eta vs tors. theta energy: -47.932
Dist. restrs. and SS energy: 0.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 158
Temperature: 0.950000
Total energy: -543.738008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.738008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.874364 (E_RNA)
where:
Base-Base interactions energy: -382.708
where: short stacking energy: -153.149
Base-Backbone interact. energy: -0.001
local terms energy: -161.165597
where:
bonds (distance) C4'-P energy: -29.477
bonds (distance) P-C4' energy: -26.352
flat angles C4'-P-C4' energy: -31.020
flat angles P-C4'-P energy: -22.813
tors. eta vs tors. theta energy: -51.503
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 158
Temperature: 1.000000
Total energy: -537.666139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.666139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.952769 (E_RNA)
where:
Base-Base interactions energy: -381.859
where: short stacking energy: -147.042
Base-Backbone interact. energy: -0.333
local terms energy: -155.760803
where:
bonds (distance) C4'-P energy: -21.366
bonds (distance) P-C4' energy: -28.022
flat angles C4'-P-C4' energy: -32.858
flat angles P-C4'-P energy: -22.302
tors. eta vs tors. theta energy: -51.213
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 158
Temperature: 1.050000
Total energy: -528.681016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.681016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.097591 (E_RNA)
where:
Base-Base interactions energy: -380.491
where: short stacking energy: -145.372
Base-Backbone interact. energy: -0.004
local terms energy: -148.602408
where:
bonds (distance) C4'-P energy: -22.927
bonds (distance) P-C4' energy: -27.356
flat angles C4'-P-C4' energy: -33.184
flat angles P-C4'-P energy: -18.394
tors. eta vs tors. theta energy: -46.741
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 158
Temperature: 1.100000
Total energy: -521.560891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.560891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.895385 (E_RNA)
where:
Base-Base interactions energy: -376.870
where: short stacking energy: -148.381
Base-Backbone interact. energy: -0.008
local terms energy: -145.017363
where:
bonds (distance) C4'-P energy: -26.542
bonds (distance) P-C4' energy: -15.283
flat angles C4'-P-C4' energy: -30.771
flat angles P-C4'-P energy: -24.628
tors. eta vs tors. theta energy: -47.793
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 158
Temperature: 1.150000
Total energy: -501.846248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.846248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.323311 (E_RNA)
where:
Base-Base interactions energy: -358.199
where: short stacking energy: -135.404
Base-Backbone interact. energy: -0.000
local terms energy: -144.123631
where:
bonds (distance) C4'-P energy: -22.099
bonds (distance) P-C4' energy: -23.581
flat angles C4'-P-C4' energy: -31.725
flat angles P-C4'-P energy: -20.130
tors. eta vs tors. theta energy: -46.589
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 158
Temperature: 1.200000
Total energy: -484.917416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.917416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.711127 (E_RNA)
where:
Base-Base interactions energy: -347.872
where: short stacking energy: -131.324
Base-Backbone interact. energy: -0.129
local terms energy: -139.376476
where:
bonds (distance) C4'-P energy: -17.389
bonds (distance) P-C4' energy: -27.908
flat angles C4'-P-C4' energy: -28.240
flat angles P-C4'-P energy: -23.569
tors. eta vs tors. theta energy: -42.270
Dist. restrs. and SS energy: 0.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.667 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 158
Temperature: 1.250000
Total energy: -441.927204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.927204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.630055 (E_RNA)
where:
Base-Base interactions energy: -329.302
where: short stacking energy: -115.471
Base-Backbone interact. energy: -0.611
local terms energy: -113.716402
where:
bonds (distance) C4'-P energy: -5.349
bonds (distance) P-C4' energy: -26.725
flat angles C4'-P-C4' energy: -30.914
flat angles P-C4'-P energy: -16.834
tors. eta vs tors. theta energy: -33.894
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: 9, replica: 9
=====================================
Write number: 158
Temperature: 1.300000
Total energy: -475.564013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.564013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.872981 (E_RNA)
where:
Base-Base interactions energy: -342.837
where: short stacking energy: -127.433
Base-Backbone interact. energy: -0.008
local terms energy: -133.028268
where:
bonds (distance) C4'-P energy: -22.935
bonds (distance) P-C4' energy: -25.629
flat angles C4'-P-C4' energy: -24.036
flat angles P-C4'-P energy: -20.575
tors. eta vs tors. theta energy: -39.853
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: 10, replica: 2
=====================================
Write number: 158
Temperature: 1.350000
Total energy: -398.323032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.323032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.856697 (E_RNA)
where:
Base-Base interactions energy: -286.300
where: short stacking energy: -100.860
Base-Backbone interact. energy: 0.866
local terms energy: -116.159651
where:
bonds (distance) C4'-P energy: -20.456
bonds (distance) P-C4' energy: -29.769
flat angles C4'-P-C4' energy: -23.369
flat angles P-C4'-P energy: -16.034
tors. eta vs tors. theta energy: -26.532
Dist. restrs. and SS energy: 2.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 159
Temperature: 0.900000
Total energy: -545.535557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.535557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.147959 (E_RNA)
where:
Base-Base interactions energy: -387.634
where: short stacking energy: -156.286
Base-Backbone interact. energy: -0.000
local terms energy: -158.527079
where:
bonds (distance) C4'-P energy: -25.106
bonds (distance) P-C4' energy: -24.425
flat angles C4'-P-C4' energy: -32.539
flat angles P-C4'-P energy: -27.876
tors. eta vs tors. theta energy: -48.581
Dist. restrs. and SS energy: 0.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 159
Temperature: 0.950000
Total energy: -549.109481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.109481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.729169 (E_RNA)
where:
Base-Base interactions energy: -389.116
where: short stacking energy: -152.068
Base-Backbone interact. energy: -0.014
local terms energy: -160.599607
where:
bonds (distance) C4'-P energy: -29.036
bonds (distance) P-C4' energy: -28.785
flat angles C4'-P-C4' energy: -33.021
flat angles P-C4'-P energy: -23.268
tors. eta vs tors. theta energy: -46.489
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: 3, replica: 6
=====================================
Write number: 159
Temperature: 1.000000
Total energy: -530.453645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.453645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.707786 (E_RNA)
where:
Base-Base interactions energy: -374.390
where: short stacking energy: -148.130
Base-Backbone interact. energy: -0.003
local terms energy: -156.314572
where:
bonds (distance) C4'-P energy: -30.089
bonds (distance) P-C4' energy: -25.746
flat angles C4'-P-C4' energy: -31.556
flat angles P-C4'-P energy: -23.262
tors. eta vs tors. theta energy: -45.661
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 159
Temperature: 1.050000
Total energy: -533.991842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.991842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.319169 (E_RNA)
where:
Base-Base interactions energy: -374.631
where: short stacking energy: -148.461
Base-Backbone interact. energy: -0.001
local terms energy: -159.687036
where:
bonds (distance) C4'-P energy: -25.824
bonds (distance) P-C4' energy: -29.053
flat angles C4'-P-C4' energy: -32.454
flat angles P-C4'-P energy: -23.950
tors. eta vs tors. theta energy: -48.407
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: 5, replica: 10
=====================================
Write number: 159
Temperature: 1.100000
Total energy: -509.042447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.042447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.735851 (E_RNA)
where:
Base-Base interactions energy: -366.464
where: short stacking energy: -136.864
Base-Backbone interact. energy: -0.040
local terms energy: -143.231859
where:
bonds (distance) C4'-P energy: -23.259
bonds (distance) P-C4' energy: -25.481
flat angles C4'-P-C4' energy: -23.976
flat angles P-C4'-P energy: -21.364
tors. eta vs tors. theta energy: -49.153
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: 5
=====================================
Write number: 159
Temperature: 1.150000
Total energy: -503.904458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.904458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.638903 (E_RNA)
where:
Base-Base interactions energy: -359.449
where: short stacking energy: -139.818
Base-Backbone interact. energy: -0.009
local terms energy: -145.935971
where:
bonds (distance) C4'-P energy: -28.144
bonds (distance) P-C4' energy: -25.326
flat angles C4'-P-C4' energy: -29.872
flat angles P-C4'-P energy: -18.869
tors. eta vs tors. theta energy: -43.724
Dist. restrs. and SS energy: 0.734 (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: 8
=====================================
Write number: 159
Temperature: 1.200000
Total energy: -494.740206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.740206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.213645 (E_RNA)
where:
Base-Base interactions energy: -351.853
where: short stacking energy: -137.750
Base-Backbone interact. energy: -0.963
local terms energy: -142.397320
where:
bonds (distance) C4'-P energy: -21.867
bonds (distance) P-C4' energy: -23.015
flat angles C4'-P-C4' energy: -31.940
flat angles P-C4'-P energy: -19.871
tors. eta vs tors. theta energy: -45.704
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 159
Temperature: 1.250000
Total energy: -503.698361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.698361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.387616 (E_RNA)
where:
Base-Base interactions energy: -365.086
where: short stacking energy: -140.115
Base-Backbone interact. energy: -0.788
local terms energy: -138.513398
where:
bonds (distance) C4'-P energy: -21.137
bonds (distance) P-C4' energy: -22.913
flat angles C4'-P-C4' energy: -28.669
flat angles P-C4'-P energy: -17.911
tors. eta vs tors. theta energy: -47.884
Dist. restrs. and SS energy: 0.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 159
Temperature: 1.300000
Total energy: -431.584620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.584620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.158328 (E_RNA)
where:
Base-Base interactions energy: -302.563
where: short stacking energy: -107.654
Base-Backbone interact. energy: -0.107
local terms energy: -130.487960
where:
bonds (distance) C4'-P energy: -24.250
bonds (distance) P-C4' energy: -28.607
flat angles C4'-P-C4' energy: -24.917
flat angles P-C4'-P energy: -18.836
tors. eta vs tors. theta energy: -33.879
Dist. restrs. and SS energy: 1.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 159
Temperature: 1.350000
Total energy: -393.729992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.729992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.320275 (E_RNA)
where:
Base-Base interactions energy: -286.168
where: short stacking energy: -102.077
Base-Backbone interact. energy: 0.611
local terms energy: -112.858565
where:
bonds (distance) C4'-P energy: -17.628
bonds (distance) P-C4' energy: -25.767
flat angles C4'-P-C4' energy: -20.915
flat angles P-C4'-P energy: -18.334
tors. eta vs tors. theta energy: -30.215
Dist. restrs. and SS energy: 4.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 160
Temperature: 0.900000
Total energy: -547.178655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.178655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.436225 (E_RNA)
where:
Base-Base interactions energy: -384.274
where: short stacking energy: -151.640
Base-Backbone interact. energy: -0.001
local terms energy: -163.960353
where:
bonds (distance) C4'-P energy: -25.569
bonds (distance) P-C4' energy: -29.763
flat angles C4'-P-C4' energy: -32.424
flat angles P-C4'-P energy: -25.562
tors. eta vs tors. theta energy: -50.642
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.799 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 160
Temperature: 0.950000
Total energy: -537.565569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.565569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.960316 (E_RNA)
where:
Base-Base interactions energy: -383.468
where: short stacking energy: -148.951
Base-Backbone interact. energy: -0.049
local terms energy: -154.443956
where:
bonds (distance) C4'-P energy: -23.899
bonds (distance) P-C4' energy: -26.160
flat angles C4'-P-C4' energy: -34.520
flat angles P-C4'-P energy: -20.259
tors. eta vs tors. theta energy: -49.606
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 160
Temperature: 1.000000
Total energy: -528.322745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.322745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.880408 (E_RNA)
where:
Base-Base interactions energy: -381.831
where: short stacking energy: -151.742
Base-Backbone interact. energy: -0.003
local terms energy: -148.046096
where:
bonds (distance) C4'-P energy: -26.901
bonds (distance) P-C4' energy: -26.890
flat angles C4'-P-C4' energy: -29.809
flat angles P-C4'-P energy: -18.615
tors. eta vs tors. theta energy: -45.831
Dist. restrs. and SS energy: 1.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 160
Temperature: 1.050000
Total energy: -520.776993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.776993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.265493 (E_RNA)
where:
Base-Base interactions energy: -376.069
where: short stacking energy: -145.415
Base-Backbone interact. energy: -0.002
local terms energy: -148.131265
where:
bonds (distance) C4'-P energy: -29.717
bonds (distance) P-C4' energy: -24.631
flat angles C4'-P-C4' energy: -25.383
flat angles P-C4'-P energy: -22.633
tors. eta vs tors. theta energy: -45.767
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.937 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 160
Temperature: 1.100000
Total energy: -510.073904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.073904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.823961 (E_RNA)
where:
Base-Base interactions energy: -371.017
where: short stacking energy: -144.993
Base-Backbone interact. energy: -0.086
local terms energy: -139.720652
where:
bonds (distance) C4'-P energy: -21.837
bonds (distance) P-C4' energy: -23.149
flat angles C4'-P-C4' energy: -28.098
flat angles P-C4'-P energy: -18.833
tors. eta vs tors. theta energy: -47.804
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: 6, replica: 5
=====================================
Write number: 160
Temperature: 1.150000
Total energy: -513.735042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.735042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.924061 (E_RNA)
where:
Base-Base interactions energy: -365.388
where: short stacking energy: -141.914
Base-Backbone interact. energy: -0.024
local terms energy: -148.784963
where:
bonds (distance) C4'-P energy: -25.149
bonds (distance) P-C4' energy: -28.398
flat angles C4'-P-C4' energy: -28.157
flat angles P-C4'-P energy: -24.821
tors. eta vs tors. theta energy: -42.260
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 160
Temperature: 1.200000
Total energy: -494.196071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.196071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.613164 (E_RNA)
where:
Base-Base interactions energy: -349.002
where: short stacking energy: -135.848
Base-Backbone interact. energy: 2.937
local terms energy: -148.547267
where:
bonds (distance) C4'-P energy: -28.487
bonds (distance) P-C4' energy: -22.797
flat angles C4'-P-C4' energy: -27.390
flat angles P-C4'-P energy: -25.075
tors. eta vs tors. theta energy: -44.798
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 160
Temperature: 1.250000
Total energy: -494.490048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.490048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.617812 (E_RNA)
where:
Base-Base interactions energy: -367.033
where: short stacking energy: -138.494
Base-Backbone interact. energy: -0.043
local terms energy: -128.827479
where:
bonds (distance) C4'-P energy: -12.501
bonds (distance) P-C4' energy: -22.824
flat angles C4'-P-C4' energy: -30.677
flat angles P-C4'-P energy: -17.269
tors. eta vs tors. theta energy: -45.557
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.286 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 160
Temperature: 1.300000
Total energy: -424.970481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.970481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.975266 (E_RNA)
where:
Base-Base interactions energy: -312.485
where: short stacking energy: -106.619
Base-Backbone interact. energy: 5.165
local terms energy: -118.655085
where:
bonds (distance) C4'-P energy: -28.391
bonds (distance) P-C4' energy: -26.901
flat angles C4'-P-C4' energy: -13.863
flat angles P-C4'-P energy: -17.228
tors. eta vs tors. theta energy: -32.272
Dist. restrs. and SS energy: 1.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 160
Temperature: 1.350000
Total energy: -420.006704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.006704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.083194 (E_RNA)
where:
Base-Base interactions energy: -292.499
where: short stacking energy: -109.842
Base-Backbone interact. energy: -0.163
local terms energy: -128.421130
where:
bonds (distance) C4'-P energy: -16.946
bonds (distance) P-C4' energy: -32.483
flat angles C4'-P-C4' energy: -23.587
flat angles P-C4'-P energy: -21.276
tors. eta vs tors. theta energy: -34.129
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: 1, replica: 4
=====================================
Write number: 161
Temperature: 0.900000
Total energy: -539.065190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.065190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.212466 (E_RNA)
where:
Base-Base interactions energy: -388.022
where: short stacking energy: -153.282
Base-Backbone interact. energy: -0.012
local terms energy: -151.675324
where:
bonds (distance) C4'-P energy: -29.389
bonds (distance) P-C4' energy: -25.027
flat angles C4'-P-C4' energy: -32.437
flat angles P-C4'-P energy: -16.339
tors. eta vs tors. theta energy: -48.484
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 161
Temperature: 0.950000
Total energy: -538.411588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.411588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.675157 (E_RNA)
where:
Base-Base interactions energy: -384.683
where: short stacking energy: -155.162
Base-Backbone interact. energy: -0.126
local terms energy: -153.866221
where:
bonds (distance) C4'-P energy: -26.719
bonds (distance) P-C4' energy: -28.361
flat angles C4'-P-C4' energy: -30.978
flat angles P-C4'-P energy: -18.601
tors. eta vs tors. theta energy: -49.207
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 161
Temperature: 1.000000
Total energy: -535.156784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.156784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.519463 (E_RNA)
where:
Base-Base interactions energy: -374.647
where: short stacking energy: -141.836
Base-Backbone interact. energy: -0.002
local terms energy: -160.870229
where:
bonds (distance) C4'-P energy: -25.698
bonds (distance) P-C4' energy: -28.550
flat angles C4'-P-C4' energy: -30.777
flat angles P-C4'-P energy: -27.132
tors. eta vs tors. theta energy: -48.713
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 161
Temperature: 1.050000
Total energy: -527.938326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.938326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.045976 (E_RNA)
where:
Base-Base interactions energy: -371.656
where: short stacking energy: -137.680
Base-Backbone interact. energy: 0.648
local terms energy: -157.038053
where:
bonds (distance) C4'-P energy: -31.443
bonds (distance) P-C4' energy: -27.891
flat angles C4'-P-C4' energy: -28.650
flat angles P-C4'-P energy: -21.540
tors. eta vs tors. theta energy: -47.513
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 161
Temperature: 1.100000
Total energy: -513.587054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.587054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.811102 (E_RNA)
where:
Base-Base interactions energy: -371.582
where: short stacking energy: -147.334
Base-Backbone interact. energy: -0.027
local terms energy: -142.201624
where:
bonds (distance) C4'-P energy: -24.597
bonds (distance) P-C4' energy: -18.710
flat angles C4'-P-C4' energy: -34.060
flat angles P-C4'-P energy: -20.688
tors. eta vs tors. theta energy: -44.146
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 161
Temperature: 1.150000
Total energy: -515.817568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.817568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.346028 (E_RNA)
where:
Base-Base interactions energy: -371.847
where: short stacking energy: -148.407
Base-Backbone interact. energy: -0.002
local terms energy: -144.496344
where:
bonds (distance) C4'-P energy: -23.999
bonds (distance) P-C4' energy: -29.235
flat angles C4'-P-C4' energy: -25.498
flat angles P-C4'-P energy: -20.344
tors. eta vs tors. theta energy: -45.421
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 161
Temperature: 1.200000
Total energy: -495.268137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.268137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.888669 (E_RNA)
where:
Base-Base interactions energy: -355.455
where: short stacking energy: -144.572
Base-Backbone interact. energy: -0.170
local terms energy: -140.263569
where:
bonds (distance) C4'-P energy: -22.149
bonds (distance) P-C4' energy: -21.102
flat angles C4'-P-C4' energy: -33.518
flat angles P-C4'-P energy: -20.179
tors. eta vs tors. theta energy: -43.316
Dist. restrs. and SS energy: 0.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 161
Temperature: 1.250000
Total energy: -496.640293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.640293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.354055 (E_RNA)
where:
Base-Base interactions energy: -351.591
where: short stacking energy: -135.817
Base-Backbone interact. energy: -0.002
local terms energy: -145.761642
where:
bonds (distance) C4'-P energy: -20.730
bonds (distance) P-C4' energy: -27.088
flat angles C4'-P-C4' energy: -29.621
flat angles P-C4'-P energy: -25.249
tors. eta vs tors. theta energy: -43.074
Dist. restrs. and SS energy: 0.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 161
Temperature: 1.300000
Total energy: -414.074219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.074219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.911192 (E_RNA)
where:
Base-Base interactions energy: -289.007
where: short stacking energy: -103.261
Base-Backbone interact. energy: 3.365
local terms energy: -130.269317
where:
bonds (distance) C4'-P energy: -27.619
bonds (distance) P-C4' energy: -29.162
flat angles C4'-P-C4' energy: -30.056
flat angles P-C4'-P energy: -14.286
tors. eta vs tors. theta energy: -29.147
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: 10, replica: 2
=====================================
Write number: 161
Temperature: 1.350000
Total energy: -421.868413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.868413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.655001 (E_RNA)
where:
Base-Base interactions energy: -302.585
where: short stacking energy: -113.727
Base-Backbone interact. energy: 1.060
local terms energy: -124.320259
where:
bonds (distance) C4'-P energy: -26.784
bonds (distance) P-C4' energy: -22.132
flat angles C4'-P-C4' energy: -25.038
flat angles P-C4'-P energy: -14.249
tors. eta vs tors. theta energy: -36.117
Dist. restrs. and SS energy: 3.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 162
Temperature: 0.900000
Total energy: -535.258498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.258498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.441210 (E_RNA)
where:
Base-Base interactions energy: -382.159
where: short stacking energy: -147.969
Base-Backbone interact. energy: -0.003
local terms energy: -153.985227
where:
bonds (distance) C4'-P energy: -22.298
bonds (distance) P-C4' energy: -27.436
flat angles C4'-P-C4' energy: -32.120
flat angles P-C4'-P energy: -24.043
tors. eta vs tors. theta energy: -48.089
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 162
Temperature: 0.950000
Total energy: -542.926634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.926634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.984370 (E_RNA)
where:
Base-Base interactions energy: -392.724
where: short stacking energy: -156.538
Base-Backbone interact. energy: -0.001
local terms energy: -151.000152
where:
bonds (distance) C4'-P energy: -22.758
bonds (distance) P-C4' energy: -26.875
flat angles C4'-P-C4' energy: -33.429
flat angles P-C4'-P energy: -18.475
tors. eta vs tors. theta energy: -49.463
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 162
Temperature: 1.000000
Total energy: -527.906832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.906832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.313947 (E_RNA)
where:
Base-Base interactions energy: -375.869
where: short stacking energy: -145.754
Base-Backbone interact. energy: -0.036
local terms energy: -152.408913
where:
bonds (distance) C4'-P energy: -29.936
bonds (distance) P-C4' energy: -30.719
flat angles C4'-P-C4' energy: -29.561
flat angles P-C4'-P energy: -19.705
tors. eta vs tors. theta energy: -42.488
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: 4, replica: 10
=====================================
Write number: 162
Temperature: 1.050000
Total energy: -525.714867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.714867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.636368 (E_RNA)
where:
Base-Base interactions energy: -365.349
where: short stacking energy: -139.005
Base-Backbone interact. energy: -0.006
local terms energy: -161.281508
where:
bonds (distance) C4'-P energy: -30.057
bonds (distance) P-C4' energy: -29.070
flat angles C4'-P-C4' energy: -33.491
flat angles P-C4'-P energy: -20.641
tors. eta vs tors. theta energy: -48.023
Dist. restrs. and SS energy: 0.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 162
Temperature: 1.100000
Total energy: -513.892751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.892751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.136648 (E_RNA)
where:
Base-Base interactions energy: -353.652
where: short stacking energy: -140.734
Base-Backbone interact. energy: -0.001
local terms energy: -160.483604
where:
bonds (distance) C4'-P energy: -24.419
bonds (distance) P-C4' energy: -31.894
flat angles C4'-P-C4' energy: -31.532
flat angles P-C4'-P energy: -24.957
tors. eta vs tors. theta energy: -47.683
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 162
Temperature: 1.150000
Total energy: -534.161496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.161496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.305013 (E_RNA)
where:
Base-Base interactions energy: -382.989
where: short stacking energy: -146.690
Base-Backbone interact. energy: -0.256
local terms energy: -152.060053
where:
bonds (distance) C4'-P energy: -23.578
bonds (distance) P-C4' energy: -25.538
flat angles C4'-P-C4' energy: -32.863
flat angles P-C4'-P energy: -21.700
tors. eta vs tors. theta energy: -48.381
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: 9
=====================================
Write number: 162
Temperature: 1.200000
Total energy: -497.207490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.207490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.056208 (E_RNA)
where:
Base-Base interactions energy: -357.674
where: short stacking energy: -137.120
Base-Backbone interact. energy: -0.067
local terms energy: -140.314614
where:
bonds (distance) C4'-P energy: -22.256
bonds (distance) P-C4' energy: -25.132
flat angles C4'-P-C4' energy: -26.645
flat angles P-C4'-P energy: -21.635
tors. eta vs tors. theta energy: -44.647
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: 8, replica: 8
=====================================
Write number: 162
Temperature: 1.250000
Total energy: -491.719281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.719281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.345464 (E_RNA)
where:
Base-Base interactions energy: -355.396
where: short stacking energy: -127.335
Base-Backbone interact. energy: -0.024
local terms energy: -136.924513
where:
bonds (distance) C4'-P energy: -16.581
bonds (distance) P-C4' energy: -26.213
flat angles C4'-P-C4' energy: -28.063
flat angles P-C4'-P energy: -20.933
tors. eta vs tors. theta energy: -45.134
Dist. restrs. and SS energy: 0.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 162
Temperature: 1.300000
Total energy: -418.875071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.875071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.237841 (E_RNA)
where:
Base-Base interactions energy: -308.927
where: short stacking energy: -123.776
Base-Backbone interact. energy: 1.627
local terms energy: -112.937759
where:
bonds (distance) C4'-P energy: -24.609
bonds (distance) P-C4' energy: -18.130
flat angles C4'-P-C4' energy: -22.491
flat angles P-C4'-P energy: -17.358
tors. eta vs tors. theta energy: -30.350
Dist. restrs. and SS energy: 1.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 162
Temperature: 1.350000
Total energy: -425.450519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.450519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.189171 (E_RNA)
where:
Base-Base interactions energy: -305.731
where: short stacking energy: -116.780
Base-Backbone interact. energy: -2.007
local terms energy: -119.451472
where:
bonds (distance) C4'-P energy: -18.581
bonds (distance) P-C4' energy: -29.753
flat angles C4'-P-C4' energy: -26.680
flat angles P-C4'-P energy: -14.426
tors. eta vs tors. theta energy: -30.012
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: 1, replica: 6
=====================================
Write number: 163
Temperature: 0.900000
Total energy: -546.226037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.226037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.296223 (E_RNA)
where:
Base-Base interactions energy: -386.036
where: short stacking energy: -149.638
Base-Backbone interact. energy: -0.383
local terms energy: -159.876984
where:
bonds (distance) C4'-P energy: -20.980
bonds (distance) P-C4' energy: -33.346
flat angles C4'-P-C4' energy: -32.576
flat angles P-C4'-P energy: -25.233
tors. eta vs tors. theta energy: -47.741
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 163
Temperature: 0.950000
Total energy: -534.460450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.460450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.871636 (E_RNA)
where:
Base-Base interactions energy: -381.545
where: short stacking energy: -151.397
Base-Backbone interact. energy: -0.028
local terms energy: -153.299185
where:
bonds (distance) C4'-P energy: -27.908
bonds (distance) P-C4' energy: -28.823
flat angles C4'-P-C4' energy: -29.994
flat angles P-C4'-P energy: -19.387
tors. eta vs tors. theta energy: -47.186
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 163
Temperature: 1.000000
Total energy: -538.227592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.227592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.322419 (E_RNA)
where:
Base-Base interactions energy: -382.832
where: short stacking energy: -144.217
Base-Backbone interact. energy: -0.002
local terms energy: -155.489064
where:
bonds (distance) C4'-P energy: -21.859
bonds (distance) P-C4' energy: -32.981
flat angles C4'-P-C4' energy: -29.124
flat angles P-C4'-P energy: -20.920
tors. eta vs tors. theta energy: -50.606
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 163
Temperature: 1.050000
Total energy: -528.140746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.140746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.598213 (E_RNA)
where:
Base-Base interactions energy: -377.101
where: short stacking energy: -150.824
Base-Backbone interact. energy: -0.004
local terms energy: -151.492757
where:
bonds (distance) C4'-P energy: -28.603
bonds (distance) P-C4' energy: -18.825
flat angles C4'-P-C4' energy: -34.361
flat angles P-C4'-P energy: -20.655
tors. eta vs tors. theta energy: -49.049
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: 10
=====================================
Write number: 163
Temperature: 1.100000
Total energy: -518.806328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.806328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.948754 (E_RNA)
where:
Base-Base interactions energy: -366.639
where: short stacking energy: -135.067
Base-Backbone interact. energy: -0.016
local terms energy: -152.293536
where:
bonds (distance) C4'-P energy: -24.724
bonds (distance) P-C4' energy: -26.573
flat angles C4'-P-C4' energy: -31.223
flat angles P-C4'-P energy: -20.219
tors. eta vs tors. theta energy: -49.554
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: 6, replica: 3
=====================================
Write number: 163
Temperature: 1.150000
Total energy: -518.326774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.326774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.770490 (E_RNA)
where:
Base-Base interactions energy: -362.315
where: short stacking energy: -138.052
Base-Backbone interact. energy: 0.092
local terms energy: -156.719528
where:
bonds (distance) C4'-P energy: -26.299
bonds (distance) P-C4' energy: -29.252
flat angles C4'-P-C4' energy: -29.926
flat angles P-C4'-P energy: -24.616
tors. eta vs tors. theta energy: -46.626
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 163
Temperature: 1.200000
Total energy: -505.599016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.599016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.247797 (E_RNA)
where:
Base-Base interactions energy: -358.444
where: short stacking energy: -138.528
Base-Backbone interact. energy: -0.003
local terms energy: -147.800839
where:
bonds (distance) C4'-P energy: -25.052
bonds (distance) P-C4' energy: -27.051
flat angles C4'-P-C4' energy: -28.982
flat angles P-C4'-P energy: -23.209
tors. eta vs tors. theta energy: -43.507
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: 2
=====================================
Write number: 163
Temperature: 1.250000
Total energy: -450.590676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.590676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.627567 (E_RNA)
where:
Base-Base interactions energy: -325.442
where: short stacking energy: -123.466
Base-Backbone interact. energy: 2.484
local terms energy: -129.669681
where:
bonds (distance) C4'-P energy: -21.567
bonds (distance) P-C4' energy: -22.417
flat angles C4'-P-C4' energy: -28.493
flat angles P-C4'-P energy: -20.803
tors. eta vs tors. theta energy: -36.391
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: 9, replica: 8
=====================================
Write number: 163
Temperature: 1.300000
Total energy: -474.964143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.964143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.706595 (E_RNA)
where:
Base-Base interactions energy: -339.074
where: short stacking energy: -131.766
Base-Backbone interact. energy: -1.177
local terms energy: -135.878924
where:
bonds (distance) C4'-P energy: -26.291
bonds (distance) P-C4' energy: -19.252
flat angles C4'-P-C4' energy: -25.360
flat angles P-C4'-P energy: -19.652
tors. eta vs tors. theta energy: -45.323
Dist. restrs. and SS energy: 0.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 163
Temperature: 1.350000
Total energy: -415.517630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.517630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.172333 (E_RNA)
where:
Base-Base interactions energy: -306.818
where: short stacking energy: -107.535
Base-Backbone interact. energy: -1.694
local terms energy: -108.659851
where:
bonds (distance) C4'-P energy: -20.119
bonds (distance) P-C4' energy: -16.351
flat angles C4'-P-C4' energy: -27.302
flat angles P-C4'-P energy: -13.828
tors. eta vs tors. theta energy: -31.060
Dist. restrs. and SS energy: 1.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 164
Temperature: 0.900000
Total energy: -553.815710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.815710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.291100 (E_RNA)
where:
Base-Base interactions energy: -389.224
where: short stacking energy: -157.181
Base-Backbone interact. energy: -0.001
local terms energy: -165.066051
where:
bonds (distance) C4'-P energy: -24.111
bonds (distance) P-C4' energy: -30.083
flat angles C4'-P-C4' energy: -32.424
flat angles P-C4'-P energy: -27.221
tors. eta vs tors. theta energy: -51.227
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 164
Temperature: 0.950000
Total energy: -540.726949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.726949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.934878 (E_RNA)
where:
Base-Base interactions energy: -384.587
where: short stacking energy: -154.533
Base-Backbone interact. energy: -0.012
local terms energy: -156.382379
where:
bonds (distance) C4'-P energy: -28.922
bonds (distance) P-C4' energy: -27.427
flat angles C4'-P-C4' energy: -29.094
flat angles P-C4'-P energy: -21.631
tors. eta vs tors. theta energy: -49.309
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 164
Temperature: 1.000000
Total energy: -535.145661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.145661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.395272 (E_RNA)
where:
Base-Base interactions energy: -386.278
where: short stacking energy: -153.589
Base-Backbone interact. energy: -0.068
local terms energy: -149.894744
where:
bonds (distance) C4'-P energy: -26.235
bonds (distance) P-C4' energy: -27.194
flat angles C4'-P-C4' energy: -28.704
flat angles P-C4'-P energy: -21.282
tors. eta vs tors. theta energy: -46.479
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.846 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 164
Temperature: 1.050000
Total energy: -521.777510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.777510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.354218 (E_RNA)
where:
Base-Base interactions energy: -369.541
where: short stacking energy: -144.763
Base-Backbone interact. energy: -0.021
local terms energy: -152.792882
where:
bonds (distance) C4'-P energy: -24.443
bonds (distance) P-C4' energy: -24.972
flat angles C4'-P-C4' energy: -30.437
flat angles P-C4'-P energy: -28.745
tors. eta vs tors. theta energy: -44.197
Dist. restrs. and SS energy: 0.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 164
Temperature: 1.100000
Total energy: -512.227581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.227581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.947131 (E_RNA)
where:
Base-Base interactions energy: -375.818
where: short stacking energy: -139.800
Base-Backbone interact. energy: -0.387
local terms energy: -136.968817
where:
bonds (distance) C4'-P energy: -29.926
bonds (distance) P-C4' energy: -26.049
flat angles C4'-P-C4' energy: -21.274
flat angles P-C4'-P energy: -14.897
tors. eta vs tors. theta energy: -44.822
Dist. restrs. and SS energy: 0.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 164
Temperature: 1.150000
Total energy: -512.468127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.468127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.601903 (E_RNA)
where:
Base-Base interactions energy: -362.228
where: short stacking energy: -142.566
Base-Backbone interact. energy: -0.574
local terms energy: -149.799717
where:
bonds (distance) C4'-P energy: -26.057
bonds (distance) P-C4' energy: -27.775
flat angles C4'-P-C4' energy: -28.827
flat angles P-C4'-P energy: -19.533
tors. eta vs tors. theta energy: -47.608
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 164
Temperature: 1.200000
Total energy: -512.370214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.370214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.799578 (E_RNA)
where:
Base-Base interactions energy: -376.712
where: short stacking energy: -145.320
Base-Backbone interact. energy: -0.005
local terms energy: -136.082929
where:
bonds (distance) C4'-P energy: -26.685
bonds (distance) P-C4' energy: -23.362
flat angles C4'-P-C4' energy: -23.129
flat angles P-C4'-P energy: -17.072
tors. eta vs tors. theta energy: -45.835
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 164
Temperature: 1.250000
Total energy: -440.318755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.318755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.586755 (E_RNA)
where:
Base-Base interactions energy: -319.439
where: short stacking energy: -124.118
Base-Backbone interact. energy: 0.534
local terms energy: -122.991276
where:
bonds (distance) C4'-P energy: -24.256
bonds (distance) P-C4' energy: -26.067
flat angles C4'-P-C4' energy: -21.506
flat angles P-C4'-P energy: -18.439
tors. eta vs tors. theta energy: -32.723
Dist. restrs. and SS energy: 1.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 164
Temperature: 1.300000
Total energy: -479.487807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.487807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.236864 (E_RNA)
where:
Base-Base interactions energy: -349.728
where: short stacking energy: -138.154
Base-Backbone interact. energy: -0.115
local terms energy: -131.956819
where:
bonds (distance) C4'-P energy: -23.589
bonds (distance) P-C4' energy: -26.593
flat angles C4'-P-C4' energy: -22.262
flat angles P-C4'-P energy: -16.099
tors. eta vs tors. theta energy: -43.414
Dist. restrs. and SS energy: 0.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.563 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 164
Temperature: 1.350000
Total energy: -419.861045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.861045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.838282 (E_RNA)
where:
Base-Base interactions energy: -301.440
where: short stacking energy: -112.196
Base-Backbone interact. energy: 0.550
local terms energy: -123.948567
where:
bonds (distance) C4'-P energy: -24.918
bonds (distance) P-C4' energy: -28.557
flat angles C4'-P-C4' energy: -20.473
flat angles P-C4'-P energy: -13.876
tors. eta vs tors. theta energy: -36.125
Dist. restrs. and SS energy: 4.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 165
Temperature: 0.900000
Total energy: -545.594443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.594443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.777943 (E_RNA)
where:
Base-Base interactions energy: -393.871
where: short stacking energy: -156.480
Base-Backbone interact. energy: -0.003
local terms energy: -151.903780
where:
bonds (distance) C4'-P energy: -26.910
bonds (distance) P-C4' energy: -28.245
flat angles C4'-P-C4' energy: -30.696
flat angles P-C4'-P energy: -18.555
tors. eta vs tors. theta energy: -47.498
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 165
Temperature: 0.950000
Total energy: -546.328598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.328598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.255074 (E_RNA)
where:
Base-Base interactions energy: -390.554
where: short stacking energy: -155.403
Base-Backbone interact. energy: -0.002
local terms energy: -156.699135
where:
bonds (distance) C4'-P energy: -27.548
bonds (distance) P-C4' energy: -28.253
flat angles C4'-P-C4' energy: -28.372
flat angles P-C4'-P energy: -23.208
tors. eta vs tors. theta energy: -49.317
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: 3, replica: 1
=====================================
Write number: 165
Temperature: 1.000000
Total energy: -533.925457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.925457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.310373 (E_RNA)
where:
Base-Base interactions energy: -373.284
where: short stacking energy: -148.773
Base-Backbone interact. energy: -0.000
local terms energy: -161.413293
where:
bonds (distance) C4'-P energy: -25.373
bonds (distance) P-C4' energy: -30.246
flat angles C4'-P-C4' energy: -30.012
flat angles P-C4'-P energy: -24.401
tors. eta vs tors. theta energy: -51.381
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 165
Temperature: 1.050000
Total energy: -519.765457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.765457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.129248 (E_RNA)
where:
Base-Base interactions energy: -370.760
where: short stacking energy: -139.340
Base-Backbone interact. energy: -0.027
local terms energy: -151.322176
where:
bonds (distance) C4'-P energy: -28.223
bonds (distance) P-C4' energy: -27.146
flat angles C4'-P-C4' energy: -29.724
flat angles P-C4'-P energy: -21.228
tors. eta vs tors. theta energy: -45.002
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.979 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 165
Temperature: 1.100000
Total energy: -511.788347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.788347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.358736 (E_RNA)
where:
Base-Base interactions energy: -366.600
where: short stacking energy: -139.700
Base-Backbone interact. energy: -0.002
local terms energy: -145.756823
where:
bonds (distance) C4'-P energy: -30.776
bonds (distance) P-C4' energy: -19.895
flat angles C4'-P-C4' energy: -28.380
flat angles P-C4'-P energy: -20.952
tors. eta vs tors. theta energy: -45.754
Dist. restrs. and SS energy: 0.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 165
Temperature: 1.150000
Total energy: -506.859801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.859801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.068020 (E_RNA)
where:
Base-Base interactions energy: -362.785
where: short stacking energy: -139.520
Base-Backbone interact. energy: -0.310
local terms energy: -143.973039
where:
bonds (distance) C4'-P energy: -23.417
bonds (distance) P-C4' energy: -20.446
flat angles C4'-P-C4' energy: -29.160
flat angles P-C4'-P energy: -25.400
tors. eta vs tors. theta energy: -45.551
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 165
Temperature: 1.200000
Total energy: -497.293189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.293189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.913047 (E_RNA)
where:
Base-Base interactions energy: -352.497
where: short stacking energy: -133.283
Base-Backbone interact. energy: -0.009
local terms energy: -145.406668
where:
bonds (distance) C4'-P energy: -17.761
bonds (distance) P-C4' energy: -30.045
flat angles C4'-P-C4' energy: -30.298
flat angles P-C4'-P energy: -21.929
tors. eta vs tors. theta energy: -45.373
Dist. restrs. and SS energy: 0.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 165
Temperature: 1.250000
Total energy: -493.594379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.594379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.792580 (E_RNA)
where:
Base-Base interactions energy: -347.467
where: short stacking energy: -128.204
Base-Backbone interact. energy: -0.008
local terms energy: -147.408636
where:
bonds (distance) C4'-P energy: -25.051
bonds (distance) P-C4' energy: -28.732
flat angles C4'-P-C4' energy: -29.317
flat angles P-C4'-P energy: -20.369
tors. eta vs tors. theta energy: -43.940
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.091 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 165
Temperature: 1.300000
Total energy: -434.663928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.663928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.998544 (E_RNA)
where:
Base-Base interactions energy: -320.264
where: short stacking energy: -121.951
Base-Backbone interact. energy: -0.218
local terms energy: -115.516513
where:
bonds (distance) C4'-P energy: -22.872
bonds (distance) P-C4' energy: -19.001
flat angles C4'-P-C4' energy: -20.750
flat angles P-C4'-P energy: -18.901
tors. eta vs tors. theta energy: -33.993
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: 10, replica: 7
=====================================
Write number: 165
Temperature: 1.350000
Total energy: -422.848537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.848537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.142568 (E_RNA)
where:
Base-Base interactions energy: -312.855
where: short stacking energy: -114.174
Base-Backbone interact. energy: 5.183
local terms energy: -118.470740
where:
bonds (distance) C4'-P energy: -21.717
bonds (distance) P-C4' energy: -22.995
flat angles C4'-P-C4' energy: -22.813
flat angles P-C4'-P energy: -18.277
tors. eta vs tors. theta energy: -32.669
Dist. restrs. and SS energy: 3.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 166
Temperature: 0.900000
Total energy: -541.550081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.550081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.117867 (E_RNA)
where:
Base-Base interactions energy: -384.601
where: short stacking energy: -152.800
Base-Backbone interact. energy: -0.239
local terms energy: -157.278181
where:
bonds (distance) C4'-P energy: -30.570
bonds (distance) P-C4' energy: -27.359
flat angles C4'-P-C4' energy: -29.967
flat angles P-C4'-P energy: -22.440
tors. eta vs tors. theta energy: -46.942
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 166
Temperature: 0.950000
Total energy: -543.391359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.391359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.555754 (E_RNA)
where:
Base-Base interactions energy: -391.329
where: short stacking energy: -159.015
Base-Backbone interact. energy: -0.001
local terms energy: -152.225184
where:
bonds (distance) C4'-P energy: -16.442
bonds (distance) P-C4' energy: -29.385
flat angles C4'-P-C4' energy: -31.965
flat angles P-C4'-P energy: -24.687
tors. eta vs tors. theta energy: -49.747
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 166
Temperature: 1.000000
Total energy: -527.995347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.995347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.099286 (E_RNA)
where:
Base-Base interactions energy: -377.546
where: short stacking energy: -147.391
Base-Backbone interact. energy: -0.016
local terms energy: -152.211588
where:
bonds (distance) C4'-P energy: -28.648
bonds (distance) P-C4' energy: -23.655
flat angles C4'-P-C4' energy: -29.354
flat angles P-C4'-P energy: -22.906
tors. eta vs tors. theta energy: -47.648
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.674 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 166
Temperature: 1.050000
Total energy: -531.283778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.283778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.377679 (E_RNA)
where:
Base-Base interactions energy: -378.357
where: short stacking energy: -148.884
Base-Backbone interact. energy: -0.001
local terms energy: -153.676602
where:
bonds (distance) C4'-P energy: -27.443
bonds (distance) P-C4' energy: -25.202
flat angles C4'-P-C4' energy: -29.507
flat angles P-C4'-P energy: -25.438
tors. eta vs tors. theta energy: -46.087
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 166
Temperature: 1.100000
Total energy: -506.329035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.329035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.744016 (E_RNA)
where:
Base-Base interactions energy: -355.375
where: short stacking energy: -135.970
Base-Backbone interact. energy: -0.124
local terms energy: -151.244628
where:
bonds (distance) C4'-P energy: -29.044
bonds (distance) P-C4' energy: -28.155
flat angles C4'-P-C4' energy: -29.133
flat angles P-C4'-P energy: -21.660
tors. eta vs tors. theta energy: -43.252
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 166
Temperature: 1.150000
Total energy: -517.673167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.673167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.941431 (E_RNA)
where:
Base-Base interactions energy: -369.366
where: short stacking energy: -142.893
Base-Backbone interact. energy: -0.012
local terms energy: -149.919795
where:
bonds (distance) C4'-P energy: -25.857
bonds (distance) P-C4' energy: -22.888
flat angles C4'-P-C4' energy: -31.648
flat angles P-C4'-P energy: -24.853
tors. eta vs tors. theta energy: -44.673
Dist. restrs. and SS energy: 1.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 166
Temperature: 1.200000
Total energy: -500.904614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.904614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.714091 (E_RNA)
where:
Base-Base interactions energy: -357.792
where: short stacking energy: -140.875
Base-Backbone interact. energy: -0.009
local terms energy: -146.289558
where:
bonds (distance) C4'-P energy: -28.222
bonds (distance) P-C4' energy: -26.229
flat angles C4'-P-C4' energy: -31.213
flat angles P-C4'-P energy: -17.102
tors. eta vs tors. theta energy: -43.524
Dist. restrs. and SS energy: 0.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.376 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 166
Temperature: 1.250000
Total energy: -489.536371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.536371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.094070 (E_RNA)
where:
Base-Base interactions energy: -354.228
where: short stacking energy: -139.618
Base-Backbone interact. energy: -0.019
local terms energy: -138.677694
where:
bonds (distance) C4'-P energy: -20.677
bonds (distance) P-C4' energy: -26.140
flat angles C4'-P-C4' energy: -27.077
flat angles P-C4'-P energy: -20.893
tors. eta vs tors. theta energy: -43.890
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.831 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 166
Temperature: 1.300000
Total energy: -434.132662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.132662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.931989 (E_RNA)
where:
Base-Base interactions energy: -322.506
where: short stacking energy: -119.250
Base-Backbone interact. energy: 1.478
local terms energy: -115.102821
where:
bonds (distance) C4'-P energy: -19.138
bonds (distance) P-C4' energy: -21.148
flat angles C4'-P-C4' energy: -23.067
flat angles P-C4'-P energy: -15.855
tors. eta vs tors. theta energy: -35.895
Dist. restrs. and SS energy: 1.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 166
Temperature: 1.350000
Total energy: -426.359137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.359137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.266979 (E_RNA)
where:
Base-Base interactions energy: -311.307
where: short stacking energy: -117.587
Base-Backbone interact. energy: 1.718
local terms energy: -120.415981
where:
bonds (distance) C4'-P energy: -16.280
bonds (distance) P-C4' energy: -23.435
flat angles C4'-P-C4' energy: -27.241
flat angles P-C4'-P energy: -20.814
tors. eta vs tors. theta energy: -32.645
Dist. restrs. and SS energy: 2.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 167
Temperature: 0.900000
Total energy: -540.105867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.105867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.353268 (E_RNA)
where:
Base-Base interactions energy: -387.427
where: short stacking energy: -154.616
Base-Backbone interact. energy: -0.611
local terms energy: -152.315960
where:
bonds (distance) C4'-P energy: -32.487
bonds (distance) P-C4' energy: -19.591
flat angles C4'-P-C4' energy: -27.845
flat angles P-C4'-P energy: -22.720
tors. eta vs tors. theta energy: -49.673
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 167
Temperature: 0.950000
Total energy: -546.445527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.445527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.854734 (E_RNA)
where:
Base-Base interactions energy: -385.267
where: short stacking energy: -158.462
Base-Backbone interact. energy: -0.001
local terms energy: -161.587134
where:
bonds (distance) C4'-P energy: -30.611
bonds (distance) P-C4' energy: -21.237
flat angles C4'-P-C4' energy: -31.795
flat angles P-C4'-P energy: -24.010
tors. eta vs tors. theta energy: -53.934
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: 3, replica: 3
=====================================
Write number: 167
Temperature: 1.000000
Total energy: -521.730292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.730292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.852627 (E_RNA)
where:
Base-Base interactions energy: -375.867
where: short stacking energy: -145.623
Base-Backbone interact. energy: -0.111
local terms energy: -145.874434
where:
bonds (distance) C4'-P energy: -30.242
bonds (distance) P-C4' energy: -25.259
flat angles C4'-P-C4' energy: -27.591
flat angles P-C4'-P energy: -15.654
tors. eta vs tors. theta energy: -47.128
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 167
Temperature: 1.050000
Total energy: -525.179522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.179522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.356162 (E_RNA)
where:
Base-Base interactions energy: -372.479
where: short stacking energy: -143.455
Base-Backbone interact. energy: -0.006
local terms energy: -153.705758
where:
bonds (distance) C4'-P energy: -25.642
bonds (distance) P-C4' energy: -25.780
flat angles C4'-P-C4' energy: -31.655
flat angles P-C4'-P energy: -21.604
tors. eta vs tors. theta energy: -49.025
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 167
Temperature: 1.100000
Total energy: -503.407605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.407605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.613859 (E_RNA)
where:
Base-Base interactions energy: -356.230
where: short stacking energy: -133.247
Base-Backbone interact. energy: -0.087
local terms energy: -147.780858
where:
bonds (distance) C4'-P energy: -23.921
bonds (distance) P-C4' energy: -26.954
flat angles C4'-P-C4' energy: -28.941
flat angles P-C4'-P energy: -20.985
tors. eta vs tors. theta energy: -46.980
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 167
Temperature: 1.150000
Total energy: -490.629392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.629392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.253113 (E_RNA)
where:
Base-Base interactions energy: -347.451
where: short stacking energy: -132.523
Base-Backbone interact. energy: -0.158
local terms energy: -143.644759
where:
bonds (distance) C4'-P energy: -25.854
bonds (distance) P-C4' energy: -30.249
flat angles C4'-P-C4' energy: -26.557
flat angles P-C4'-P energy: -20.980
tors. eta vs tors. theta energy: -40.004
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: 7, replica: 8
=====================================
Write number: 167
Temperature: 1.200000
Total energy: -496.252228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.252228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.582378 (E_RNA)
where:
Base-Base interactions energy: -362.699
where: short stacking energy: -144.154
Base-Backbone interact. energy: -0.003
local terms energy: -136.203211
where:
bonds (distance) C4'-P energy: -27.091
bonds (distance) P-C4' energy: -19.594
flat angles C4'-P-C4' energy: -26.587
flat angles P-C4'-P energy: -15.989
tors. eta vs tors. theta energy: -46.943
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.323 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 167
Temperature: 1.250000
Total energy: -487.842311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.842311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.436750 (E_RNA)
where:
Base-Base interactions energy: -349.593
where: short stacking energy: -135.153
Base-Backbone interact. energy: -0.004
local terms energy: -138.840743
where:
bonds (distance) C4'-P energy: -24.542
bonds (distance) P-C4' energy: -22.009
flat angles C4'-P-C4' energy: -28.169
flat angles P-C4'-P energy: -20.460
tors. eta vs tors. theta energy: -43.661
Dist. restrs. and SS energy: 0.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 167
Temperature: 1.300000
Total energy: -452.947135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.947135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.733839 (E_RNA)
where:
Base-Base interactions energy: -312.201
where: short stacking energy: -111.942
Base-Backbone interact. energy: -2.213
local terms energy: -143.319589
where:
bonds (distance) C4'-P energy: -22.233
bonds (distance) P-C4' energy: -27.865
flat angles C4'-P-C4' energy: -31.944
flat angles P-C4'-P energy: -24.573
tors. eta vs tors. theta energy: -36.704
Dist. restrs. and SS energy: 4.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 167
Temperature: 1.350000
Total energy: -440.187956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.187956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.998112 (E_RNA)
where:
Base-Base interactions energy: -320.519
where: short stacking energy: -120.581
Base-Backbone interact. energy: -1.002
local terms energy: -119.788221
where:
bonds (distance) C4'-P energy: -24.096
bonds (distance) P-C4' energy: -19.187
flat angles C4'-P-C4' energy: -24.323
flat angles P-C4'-P energy: -15.109
tors. eta vs tors. theta energy: -37.073
Dist. restrs. and SS energy: 0.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 168
Temperature: 0.900000
Total energy: -548.766085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.766085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.967567 (E_RNA)
where:
Base-Base interactions energy: -386.916
where: short stacking energy: -152.383
Base-Backbone interact. energy: -0.019
local terms energy: -162.032621
where:
bonds (distance) C4'-P energy: -27.184
bonds (distance) P-C4' energy: -28.756
flat angles C4'-P-C4' energy: -35.318
flat angles P-C4'-P energy: -23.782
tors. eta vs tors. theta energy: -46.994
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 168
Temperature: 0.950000
Total energy: -544.917306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.917306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.649575 (E_RNA)
where:
Base-Base interactions energy: -384.228
where: short stacking energy: -152.018
Base-Backbone interact. energy: -0.047
local terms energy: -161.373629
where:
bonds (distance) C4'-P energy: -23.915
bonds (distance) P-C4' energy: -28.168
flat angles C4'-P-C4' energy: -34.436
flat angles P-C4'-P energy: -25.060
tors. eta vs tors. theta energy: -49.794
Dist. restrs. and SS energy: 0.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 168
Temperature: 1.000000
Total energy: -528.764147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.764147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.402880 (E_RNA)
where:
Base-Base interactions energy: -368.267
where: short stacking energy: -146.000
Base-Backbone interact. energy: -0.091
local terms energy: -161.044311
where:
bonds (distance) C4'-P energy: -27.950
bonds (distance) P-C4' energy: -28.217
flat angles C4'-P-C4' energy: -32.166
flat angles P-C4'-P energy: -26.849
tors. eta vs tors. theta energy: -45.862
Dist. restrs. and SS energy: 0.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 168
Temperature: 1.050000
Total energy: -520.896904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.896904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.324158 (E_RNA)
where:
Base-Base interactions energy: -378.396
where: short stacking energy: -147.817
Base-Backbone interact. energy: -0.711
local terms energy: -143.063076
where:
bonds (distance) C4'-P energy: -25.166
bonds (distance) P-C4' energy: -21.652
flat angles C4'-P-C4' energy: -31.823
flat angles P-C4'-P energy: -16.532
tors. eta vs tors. theta energy: -47.889
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.846 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 168
Temperature: 1.100000
Total energy: -514.006182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.006182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.421638 (E_RNA)
where:
Base-Base interactions energy: -366.303
where: short stacking energy: -138.753
Base-Backbone interact. energy: -0.012
local terms energy: -148.365835
where:
bonds (distance) C4'-P energy: -23.818
bonds (distance) P-C4' energy: -30.690
flat angles C4'-P-C4' energy: -30.676
flat angles P-C4'-P energy: -17.259
tors. eta vs tors. theta energy: -45.923
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 168
Temperature: 1.150000
Total energy: -502.973907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.973907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.178670 (E_RNA)
where:
Base-Base interactions energy: -361.850
where: short stacking energy: -137.034
Base-Backbone interact. energy: -0.003
local terms energy: -141.325880
where:
bonds (distance) C4'-P energy: -20.439
bonds (distance) P-C4' energy: -25.393
flat angles C4'-P-C4' energy: -25.189
flat angles P-C4'-P energy: -27.088
tors. eta vs tors. theta energy: -43.217
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 168
Temperature: 1.200000
Total energy: -504.299666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.299666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.642521 (E_RNA)
where:
Base-Base interactions energy: -364.035
where: short stacking energy: -142.851
Base-Backbone interact. energy: -0.001
local terms energy: -141.296414
where:
bonds (distance) C4'-P energy: -23.069
bonds (distance) P-C4' energy: -28.601
flat angles C4'-P-C4' energy: -25.857
flat angles P-C4'-P energy: -17.973
tors. eta vs tors. theta energy: -45.797
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 168
Temperature: 1.250000
Total energy: -494.018791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.018791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.558052 (E_RNA)
where:
Base-Base interactions energy: -351.590
where: short stacking energy: -131.820
Base-Backbone interact. energy: -0.001
local terms energy: -142.967106
where:
bonds (distance) C4'-P energy: -20.008
bonds (distance) P-C4' energy: -28.903
flat angles C4'-P-C4' energy: -27.967
flat angles P-C4'-P energy: -22.430
tors. eta vs tors. theta energy: -43.659
Dist. restrs. and SS energy: 0.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 168
Temperature: 1.300000
Total energy: -446.037249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.037249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.738196 (E_RNA)
where:
Base-Base interactions energy: -322.394
where: short stacking energy: -120.135
Base-Backbone interact. energy: -0.655
local terms energy: -124.688684
where:
bonds (distance) C4'-P energy: -24.861
bonds (distance) P-C4' energy: -21.271
flat angles C4'-P-C4' energy: -21.900
flat angles P-C4'-P energy: -19.094
tors. eta vs tors. theta energy: -37.563
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: 10, replica: 2
=====================================
Write number: 168
Temperature: 1.350000
Total energy: -425.367614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.367614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.259340 (E_RNA)
where:
Base-Base interactions energy: -301.794
where: short stacking energy: -109.000
Base-Backbone interact. energy: -0.382
local terms energy: -124.083956
where:
bonds (distance) C4'-P energy: -13.533
bonds (distance) P-C4' energy: -26.345
flat angles C4'-P-C4' energy: -28.790
flat angles P-C4'-P energy: -17.844
tors. eta vs tors. theta energy: -37.572
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: 1, replica: 6
=====================================
Write number: 169
Temperature: 0.900000
Total energy: -552.827711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.827711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.337879 (E_RNA)
where:
Base-Base interactions energy: -384.737
where: short stacking energy: -146.366
Base-Backbone interact. energy: 0.594
local terms energy: -169.195122
where:
bonds (distance) C4'-P energy: -32.573
bonds (distance) P-C4' energy: -29.686
flat angles C4'-P-C4' energy: -34.558
flat angles P-C4'-P energy: -24.151
tors. eta vs tors. theta energy: -48.226
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 169
Temperature: 0.950000
Total energy: -538.204112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.204112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.974620 (E_RNA)
where:
Base-Base interactions energy: -388.489
where: short stacking energy: -160.627
Base-Backbone interact. energy: -0.004
local terms energy: -150.481993
where:
bonds (distance) C4'-P energy: -23.684
bonds (distance) P-C4' energy: -24.498
flat angles C4'-P-C4' energy: -30.564
flat angles P-C4'-P energy: -25.257
tors. eta vs tors. theta energy: -46.479
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: 3, replica: 4
=====================================
Write number: 169
Temperature: 1.000000
Total energy: -542.786176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.786176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.666430 (E_RNA)
where:
Base-Base interactions energy: -374.882
where: short stacking energy: -152.323
Base-Backbone interact. energy: -0.008
local terms energy: -169.594615
where:
bonds (distance) C4'-P energy: -32.371
bonds (distance) P-C4' energy: -30.443
flat angles C4'-P-C4' energy: -33.699
flat angles P-C4'-P energy: -24.761
tors. eta vs tors. theta energy: -48.320
Dist. restrs. and SS energy: 0.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 169
Temperature: 1.050000
Total energy: -525.451203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.451203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.114107 (E_RNA)
where:
Base-Base interactions energy: -379.855
where: short stacking energy: -149.643
Base-Backbone interact. energy: -0.125
local terms energy: -146.133621
where:
bonds (distance) C4'-P energy: -28.310
bonds (distance) P-C4' energy: -18.739
flat angles C4'-P-C4' energy: -29.099
flat angles P-C4'-P energy: -23.567
tors. eta vs tors. theta energy: -46.419
Dist. restrs. and SS energy: 0.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 169
Temperature: 1.100000
Total energy: -509.200717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.200717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.384261 (E_RNA)
where:
Base-Base interactions energy: -368.298
where: short stacking energy: -147.077
Base-Backbone interact. energy: 0.061
local terms energy: -141.146338
where:
bonds (distance) C4'-P energy: -27.724
bonds (distance) P-C4' energy: -18.100
flat angles C4'-P-C4' energy: -28.550
flat angles P-C4'-P energy: -23.768
tors. eta vs tors. theta energy: -43.004
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 169
Temperature: 1.150000
Total energy: -513.059591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.059591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.644190 (E_RNA)
where:
Base-Base interactions energy: -362.857
where: short stacking energy: -138.560
Base-Backbone interact. energy: -0.002
local terms energy: -150.785379
where:
bonds (distance) C4'-P energy: -23.286
bonds (distance) P-C4' energy: -27.904
flat angles C4'-P-C4' energy: -30.552
flat angles P-C4'-P energy: -22.858
tors. eta vs tors. theta energy: -46.186
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 169
Temperature: 1.200000
Total energy: -500.443308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.443308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.006260 (E_RNA)
where:
Base-Base interactions energy: -361.971
where: short stacking energy: -137.510
Base-Backbone interact. energy: -0.007
local terms energy: -139.027865
where:
bonds (distance) C4'-P energy: -17.647
bonds (distance) P-C4' energy: -25.189
flat angles C4'-P-C4' energy: -30.832
flat angles P-C4'-P energy: -22.133
tors. eta vs tors. theta energy: -43.227
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: 8, replica: 9
=====================================
Write number: 169
Temperature: 1.250000
Total energy: -501.242282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.242282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.177830 (E_RNA)
where:
Base-Base interactions energy: -358.754
where: short stacking energy: -135.633
Base-Backbone interact. energy: -0.318
local terms energy: -143.105547
where:
bonds (distance) C4'-P energy: -18.498
bonds (distance) P-C4' energy: -29.440
flat angles C4'-P-C4' energy: -31.623
flat angles P-C4'-P energy: -19.690
tors. eta vs tors. theta energy: -43.856
Dist. restrs. and SS energy: 0.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 169
Temperature: 1.300000
Total energy: -450.204077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.204077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.173766 (E_RNA)
where:
Base-Base interactions energy: -313.046
where: short stacking energy: -113.229
Base-Backbone interact. energy: -1.202
local terms energy: -140.925352
where:
bonds (distance) C4'-P energy: -29.599
bonds (distance) P-C4' energy: -28.477
flat angles C4'-P-C4' energy: -29.763
flat angles P-C4'-P energy: -19.954
tors. eta vs tors. theta energy: -33.133
Dist. restrs. and SS energy: 4.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 169
Temperature: 1.350000
Total energy: -415.614764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.614764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.367514 (E_RNA)
where:
Base-Base interactions energy: -308.545
where: short stacking energy: -107.577
Base-Backbone interact. energy: -0.046
local terms energy: -111.777104
where:
bonds (distance) C4'-P energy: -23.377
bonds (distance) P-C4' energy: -21.091
flat angles C4'-P-C4' energy: -21.691
flat angles P-C4'-P energy: -14.532
tors. eta vs tors. theta energy: -31.086
Dist. restrs. and SS energy: 4.753 (S_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: 170
Temperature: 0.900000
Total energy: -547.588851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.588851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.831339 (E_RNA)
where:
Base-Base interactions energy: -387.692
where: short stacking energy: -151.849
Base-Backbone interact. energy: -0.010
local terms energy: -160.128987
where:
bonds (distance) C4'-P energy: -25.970
bonds (distance) P-C4' energy: -28.363
flat angles C4'-P-C4' energy: -32.601
flat angles P-C4'-P energy: -23.312
tors. eta vs tors. theta energy: -49.883
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 170
Temperature: 0.950000
Total energy: -536.530956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.530956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.642161 (E_RNA)
where:
Base-Base interactions energy: -378.863
where: short stacking energy: -148.259
Base-Backbone interact. energy: -0.005
local terms energy: -158.256722
where:
bonds (distance) C4'-P energy: -26.951
bonds (distance) P-C4' energy: -27.603
flat angles C4'-P-C4' energy: -29.322
flat angles P-C4'-P energy: -25.561
tors. eta vs tors. theta energy: -48.819
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 170
Temperature: 1.000000
Total energy: -535.077096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.077096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.326644 (E_RNA)
where:
Base-Base interactions energy: -377.742
where: short stacking energy: -150.922
Base-Backbone interact. energy: 1.021
local terms energy: -159.030858
where:
bonds (distance) C4'-P energy: -31.121
bonds (distance) P-C4' energy: -30.233
flat angles C4'-P-C4' energy: -31.072
flat angles P-C4'-P energy: -18.841
tors. eta vs tors. theta energy: -47.763
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 170
Temperature: 1.050000
Total energy: -524.495268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.495268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.566694 (E_RNA)
where:
Base-Base interactions energy: -378.841
where: short stacking energy: -146.597
Base-Backbone interact. energy: -0.038
local terms energy: -146.973520
where:
bonds (distance) C4'-P energy: -24.777
bonds (distance) P-C4' energy: -24.559
flat angles C4'-P-C4' energy: -27.270
flat angles P-C4'-P energy: -25.958
tors. eta vs tors. theta energy: -44.410
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.286 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 170
Temperature: 1.100000
Total energy: -516.267978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.267978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.610190 (E_RNA)
where:
Base-Base interactions energy: -366.234
where: short stacking energy: -143.435
Base-Backbone interact. energy: -0.015
local terms energy: -150.360899
where:
bonds (distance) C4'-P energy: -26.798
bonds (distance) P-C4' energy: -27.405
flat angles C4'-P-C4' energy: -29.429
flat angles P-C4'-P energy: -22.795
tors. eta vs tors. theta energy: -43.934
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 170
Temperature: 1.150000
Total energy: -510.877355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.877355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.227830 (E_RNA)
where:
Base-Base interactions energy: -356.371
where: short stacking energy: -144.405
Base-Backbone interact. energy: -0.240
local terms energy: -154.617054
where:
bonds (distance) C4'-P energy: -26.703
bonds (distance) P-C4' energy: -26.728
flat angles C4'-P-C4' energy: -30.040
flat angles P-C4'-P energy: -25.716
tors. eta vs tors. theta energy: -45.431
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 170
Temperature: 1.200000
Total energy: -488.251781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.251781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.519158 (E_RNA)
where:
Base-Base interactions energy: -361.778
where: short stacking energy: -139.270
Base-Backbone interact. energy: -0.469
local terms energy: -126.271640
where:
bonds (distance) C4'-P energy: -17.017
bonds (distance) P-C4' energy: -17.579
flat angles C4'-P-C4' energy: -25.388
flat angles P-C4'-P energy: -22.257
tors. eta vs tors. theta energy: -44.031
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 170
Temperature: 1.250000
Total energy: -488.269468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.269468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.708231 (E_RNA)
where:
Base-Base interactions energy: -355.940
where: short stacking energy: -130.846
Base-Backbone interact. energy: -0.167
local terms energy: -132.601590
where:
bonds (distance) C4'-P energy: -19.803
bonds (distance) P-C4' energy: -27.093
flat angles C4'-P-C4' energy: -24.715
flat angles P-C4'-P energy: -19.304
tors. eta vs tors. theta energy: -41.686
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 170
Temperature: 1.300000
Total energy: -420.749517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.749517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.164057 (E_RNA)
where:
Base-Base interactions energy: -309.267
where: short stacking energy: -114.172
Base-Backbone interact. energy: -0.077
local terms energy: -112.994939
where:
bonds (distance) C4'-P energy: -18.329
bonds (distance) P-C4' energy: -21.385
flat angles C4'-P-C4' energy: -26.376
flat angles P-C4'-P energy: -17.718
tors. eta vs tors. theta energy: -29.186
Dist. restrs. and SS energy: 1.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 170
Temperature: 1.350000
Total energy: -432.640900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.640900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.117276 (E_RNA)
where:
Base-Base interactions energy: -317.770
where: short stacking energy: -117.757
Base-Backbone interact. energy: -0.396
local terms energy: -114.951364
where:
bonds (distance) C4'-P energy: -22.738
bonds (distance) P-C4' energy: -18.396
flat angles C4'-P-C4' energy: -23.220
flat angles P-C4'-P energy: -18.106
tors. eta vs tors. theta energy: -32.492
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: 1, replica: 6
=====================================
Write number: 171
Temperature: 0.900000
Total energy: -542.961242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.961242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.630238 (E_RNA)
where:
Base-Base interactions energy: -388.318
where: short stacking energy: -154.836
Base-Backbone interact. energy: -0.006
local terms energy: -155.305899
where:
bonds (distance) C4'-P energy: -26.470
bonds (distance) P-C4' energy: -24.693
flat angles C4'-P-C4' energy: -31.291
flat angles P-C4'-P energy: -26.706
tors. eta vs tors. theta energy: -46.146
Dist. restrs. and SS energy: 0.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 171
Temperature: 0.950000
Total energy: -539.157264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.157264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.493090 (E_RNA)
where:
Base-Base interactions energy: -389.703
where: short stacking energy: -163.096
Base-Backbone interact. energy: -0.161
local terms energy: -150.069293
where:
bonds (distance) C4'-P energy: -21.981
bonds (distance) P-C4' energy: -26.887
flat angles C4'-P-C4' energy: -29.757
flat angles P-C4'-P energy: -19.375
tors. eta vs tors. theta energy: -52.069
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 171
Temperature: 1.000000
Total energy: -529.511688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.511688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.926377 (E_RNA)
where:
Base-Base interactions energy: -383.440
where: short stacking energy: -149.623
Base-Backbone interact. energy: -0.002
local terms energy: -146.485084
where:
bonds (distance) C4'-P energy: -23.232
bonds (distance) P-C4' energy: -22.703
flat angles C4'-P-C4' energy: -30.163
flat angles P-C4'-P energy: -20.997
tors. eta vs tors. theta energy: -49.389
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 171
Temperature: 1.050000
Total energy: -521.053092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.053092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.569754 (E_RNA)
where:
Base-Base interactions energy: -369.690
where: short stacking energy: -145.547
Base-Backbone interact. energy: -0.008
local terms energy: -151.871871
where:
bonds (distance) C4'-P energy: -25.298
bonds (distance) P-C4' energy: -28.034
flat angles C4'-P-C4' energy: -26.519
flat angles P-C4'-P energy: -27.187
tors. eta vs tors. theta energy: -44.834
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: 4
=====================================
Write number: 171
Temperature: 1.100000
Total energy: -516.474846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.474846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.014414 (E_RNA)
where:
Base-Base interactions energy: -369.967
where: short stacking energy: -141.970
Base-Backbone interact. energy: -0.001
local terms energy: -147.046227
where:
bonds (distance) C4'-P energy: -23.059
bonds (distance) P-C4' energy: -25.773
flat angles C4'-P-C4' energy: -29.226
flat angles P-C4'-P energy: -18.156
tors. eta vs tors. theta energy: -50.832
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 171
Temperature: 1.150000
Total energy: -498.579632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.579632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.625424 (E_RNA)
where:
Base-Base interactions energy: -356.463
where: short stacking energy: -134.945
Base-Backbone interact. energy: -0.001
local terms energy: -142.161435
where:
bonds (distance) C4'-P energy: -27.593
bonds (distance) P-C4' energy: -12.165
flat angles C4'-P-C4' energy: -32.377
flat angles P-C4'-P energy: -23.041
tors. eta vs tors. theta energy: -46.985
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 171
Temperature: 1.200000
Total energy: -512.831311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.831311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.775205 (E_RNA)
where:
Base-Base interactions energy: -372.711
where: short stacking energy: -152.365
Base-Backbone interact. energy: -0.001
local terms energy: -141.062913
where:
bonds (distance) C4'-P energy: -17.314
bonds (distance) P-C4' energy: -27.830
flat angles C4'-P-C4' energy: -26.667
flat angles P-C4'-P energy: -21.486
tors. eta vs tors. theta energy: -47.766
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: 8, replica: 5
=====================================
Write number: 171
Temperature: 1.250000
Total energy: -508.478086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.478086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.807780 (E_RNA)
where:
Base-Base interactions energy: -362.940
where: short stacking energy: -141.055
Base-Backbone interact. energy: -0.083
local terms energy: -147.648320
where:
bonds (distance) C4'-P energy: -23.680
bonds (distance) P-C4' energy: -28.673
flat angles C4'-P-C4' energy: -29.905
flat angles P-C4'-P energy: -22.533
tors. eta vs tors. theta energy: -42.857
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.863 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 171
Temperature: 1.300000
Total energy: -421.925646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.925646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.403450 (E_RNA)
where:
Base-Base interactions energy: -304.267
where: short stacking energy: -106.954
Base-Backbone interact. energy: 0.643
local terms energy: -118.779414
where:
bonds (distance) C4'-P energy: -19.010
bonds (distance) P-C4' energy: -25.101
flat angles C4'-P-C4' energy: -26.155
flat angles P-C4'-P energy: -18.381
tors. eta vs tors. theta energy: -30.133
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: 10, replica: 7
=====================================
Write number: 171
Temperature: 1.350000
Total energy: -436.293461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.293461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.417552 (E_RNA)
where:
Base-Base interactions energy: -311.754
where: short stacking energy: -110.380
Base-Backbone interact. energy: 2.620
local terms energy: -129.858754
where:
bonds (distance) C4'-P energy: -20.545
bonds (distance) P-C4' energy: -21.190
flat angles C4'-P-C4' energy: -31.373
flat angles P-C4'-P energy: -24.219
tors. eta vs tors. theta energy: -32.532
Dist. restrs. and SS energy: 2.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 172
Temperature: 0.900000
Total energy: -547.434476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.434476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.670213 (E_RNA)
where:
Base-Base interactions energy: -384.019
where: short stacking energy: -155.973
Base-Backbone interact. energy: -0.241
local terms energy: -165.078230
where:
bonds (distance) C4'-P energy: -29.229
bonds (distance) P-C4' energy: -29.236
flat angles C4'-P-C4' energy: -31.498
flat angles P-C4'-P energy: -23.023
tors. eta vs tors. theta energy: -52.093
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.668 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 172
Temperature: 0.950000
Total energy: -552.334566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.334566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.556313 (E_RNA)
where:
Base-Base interactions energy: -392.975
where: short stacking energy: -147.039
Base-Backbone interact. energy: -0.002
local terms energy: -159.579272
where:
bonds (distance) C4'-P energy: -24.437
bonds (distance) P-C4' energy: -31.804
flat angles C4'-P-C4' energy: -32.238
flat angles P-C4'-P energy: -21.202
tors. eta vs tors. theta energy: -49.898
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 172
Temperature: 1.000000
Total energy: -537.083948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.083948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.182569 (E_RNA)
where:
Base-Base interactions energy: -378.757
where: short stacking energy: -149.615
Base-Backbone interact. energy: -0.004
local terms energy: -158.422295
where:
bonds (distance) C4'-P energy: -32.808
bonds (distance) P-C4' energy: -27.700
flat angles C4'-P-C4' energy: -31.469
flat angles P-C4'-P energy: -20.476
tors. eta vs tors. theta energy: -45.969
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 172
Temperature: 1.050000
Total energy: -525.475523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.475523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.703949 (E_RNA)
where:
Base-Base interactions energy: -383.255
where: short stacking energy: -150.238
Base-Backbone interact. energy: -0.002
local terms energy: -142.569072
where:
bonds (distance) C4'-P energy: -22.871
bonds (distance) P-C4' energy: -23.605
flat angles C4'-P-C4' energy: -29.046
flat angles P-C4'-P energy: -17.381
tors. eta vs tors. theta energy: -49.666
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 172
Temperature: 1.100000
Total energy: -513.229708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.229708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.570888 (E_RNA)
where:
Base-Base interactions energy: -358.964
where: short stacking energy: -141.053
Base-Backbone interact. energy: -0.316
local terms energy: -154.290534
where:
bonds (distance) C4'-P energy: -26.675
bonds (distance) P-C4' energy: -26.277
flat angles C4'-P-C4' energy: -31.718
flat angles P-C4'-P energy: -21.637
tors. eta vs tors. theta energy: -47.982
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 172
Temperature: 1.150000
Total energy: -504.846353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.846353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.379520 (E_RNA)
where:
Base-Base interactions energy: -363.157
where: short stacking energy: -135.530
Base-Backbone interact. energy: -0.055
local terms energy: -142.167406
where:
bonds (distance) C4'-P energy: -23.341
bonds (distance) P-C4' energy: -20.771
flat angles C4'-P-C4' energy: -31.999
flat angles P-C4'-P energy: -24.343
tors. eta vs tors. theta energy: -41.712
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 172
Temperature: 1.200000
Total energy: -494.357732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.357732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.786685 (E_RNA)
where:
Base-Base interactions energy: -353.963
where: short stacking energy: -140.064
Base-Backbone interact. energy: -0.627
local terms energy: -140.196871
where:
bonds (distance) C4'-P energy: -22.163
bonds (distance) P-C4' energy: -24.807
flat angles C4'-P-C4' energy: -26.330
flat angles P-C4'-P energy: -22.313
tors. eta vs tors. theta energy: -44.584
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 172
Temperature: 1.250000
Total energy: -500.686106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.686106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.208736 (E_RNA)
where:
Base-Base interactions energy: -364.711
where: short stacking energy: -136.645
Base-Backbone interact. energy: -0.528
local terms energy: -135.969876
where:
bonds (distance) C4'-P energy: -21.387
bonds (distance) P-C4' energy: -15.640
flat angles C4'-P-C4' energy: -33.914
flat angles P-C4'-P energy: -17.590
tors. eta vs tors. theta energy: -47.439
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: 9, replica: 2
=====================================
Write number: 172
Temperature: 1.300000
Total energy: -441.173860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.173860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.731118 (E_RNA)
where:
Base-Base interactions energy: -324.242
where: short stacking energy: -127.826
Base-Backbone interact. energy: -0.134
local terms energy: -118.017190
where:
bonds (distance) C4'-P energy: -22.551
bonds (distance) P-C4' energy: -17.232
flat angles C4'-P-C4' energy: -25.365
flat angles P-C4'-P energy: -18.788
tors. eta vs tors. theta energy: -34.081
Dist. restrs. and SS energy: 0.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 172
Temperature: 1.350000
Total energy: -421.778244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.778244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.522720 (E_RNA)
where:
Base-Base interactions energy: -305.106
where: short stacking energy: -115.050
Base-Backbone interact. energy: -1.035
local terms energy: -121.124127
where:
bonds (distance) C4'-P energy: -20.831
bonds (distance) P-C4' energy: -16.480
flat angles C4'-P-C4' energy: -30.753
flat angles P-C4'-P energy: -20.004
tors. eta vs tors. theta energy: -33.055
Dist. restrs. and SS energy: 1.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.742 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 173
Temperature: 0.900000
Total energy: -551.725249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.725249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.177474 (E_RNA)
where:
Base-Base interactions energy: -387.964
where: short stacking energy: -150.957
Base-Backbone interact. energy: -0.067
local terms energy: -165.331296
where:
bonds (distance) C4'-P energy: -25.721
bonds (distance) P-C4' energy: -28.872
flat angles C4'-P-C4' energy: -36.700
flat angles P-C4'-P energy: -25.085
tors. eta vs tors. theta energy: -48.953
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.185 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 173
Temperature: 0.950000
Total energy: -539.591002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.591002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.212280 (E_RNA)
where:
Base-Base interactions energy: -376.790
where: short stacking energy: -153.432
Base-Backbone interact. energy: -0.012
local terms energy: -163.410351
where:
bonds (distance) C4'-P energy: -28.997
bonds (distance) P-C4' energy: -29.469
flat angles C4'-P-C4' energy: -32.381
flat angles P-C4'-P energy: -24.597
tors. eta vs tors. theta energy: -47.966
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: 6
=====================================
Write number: 173
Temperature: 1.000000
Total energy: -526.286124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.286124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.488996 (E_RNA)
where:
Base-Base interactions energy: -374.428
where: short stacking energy: -153.692
Base-Backbone interact. energy: -0.034
local terms energy: -152.026707
where:
bonds (distance) C4'-P energy: -20.158
bonds (distance) P-C4' energy: -29.171
flat angles C4'-P-C4' energy: -32.929
flat angles P-C4'-P energy: -20.358
tors. eta vs tors. theta energy: -49.410
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 173
Temperature: 1.050000
Total energy: -536.100674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.100674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.650643 (E_RNA)
where:
Base-Base interactions energy: -371.244
where: short stacking energy: -145.064
Base-Backbone interact. energy: -0.247
local terms energy: -165.159928
where:
bonds (distance) C4'-P energy: -28.793
bonds (distance) P-C4' energy: -30.080
flat angles C4'-P-C4' energy: -32.572
flat angles P-C4'-P energy: -24.038
tors. eta vs tors. theta energy: -49.677
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 173
Temperature: 1.100000
Total energy: -515.027807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.027807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.910434 (E_RNA)
where:
Base-Base interactions energy: -372.439
where: short stacking energy: -134.537
Base-Backbone interact. energy: -0.102
local terms energy: -143.405361
where:
bonds (distance) C4'-P energy: -30.462
bonds (distance) P-C4' energy: -25.486
flat angles C4'-P-C4' energy: -27.305
flat angles P-C4'-P energy: -18.327
tors. eta vs tors. theta energy: -41.825
Dist. restrs. and SS energy: 0.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 173
Temperature: 1.150000
Total energy: -506.564983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.564983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.974428 (E_RNA)
where:
Base-Base interactions energy: -362.173
where: short stacking energy: -132.225
Base-Backbone interact. energy: -0.003
local terms energy: -145.798092
where:
bonds (distance) C4'-P energy: -21.713
bonds (distance) P-C4' energy: -28.494
flat angles C4'-P-C4' energy: -32.434
flat angles P-C4'-P energy: -19.465
tors. eta vs tors. theta energy: -43.693
Dist. restrs. and SS energy: 1.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 173
Temperature: 1.200000
Total energy: -493.402042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.402042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.570510 (E_RNA)
where:
Base-Base interactions energy: -360.126
where: short stacking energy: -137.183
Base-Backbone interact. energy: -0.255
local terms energy: -133.190043
where:
bonds (distance) C4'-P energy: -24.947
bonds (distance) P-C4' energy: -24.606
flat angles C4'-P-C4' energy: -22.001
flat angles P-C4'-P energy: -20.468
tors. eta vs tors. theta energy: -41.168
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 173
Temperature: 1.250000
Total energy: -497.415056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.415056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.915905 (E_RNA)
where:
Base-Base interactions energy: -360.843
where: short stacking energy: -143.252
Base-Backbone interact. energy: -0.023
local terms energy: -137.894105
where:
bonds (distance) C4'-P energy: -20.222
bonds (distance) P-C4' energy: -26.911
flat angles C4'-P-C4' energy: -24.232
flat angles P-C4'-P energy: -18.490
tors. eta vs tors. theta energy: -48.039
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.844 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 173
Temperature: 1.300000
Total energy: -419.063998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.063998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.323210 (E_RNA)
where:
Base-Base interactions energy: -302.554
where: short stacking energy: -102.022
Base-Backbone interact. energy: -0.650
local terms energy: -117.580265
where:
bonds (distance) C4'-P energy: -23.435
bonds (distance) P-C4' energy: -18.064
flat angles C4'-P-C4' energy: -26.023
flat angles P-C4'-P energy: -20.799
tors. eta vs tors. theta energy: -29.259
Dist. restrs. and SS energy: 1.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 173
Temperature: 1.350000
Total energy: -431.850767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.850767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.609975 (E_RNA)
where:
Base-Base interactions energy: -303.161
where: short stacking energy: -119.955
Base-Backbone interact. energy: -0.765
local terms energy: -129.683771
where:
bonds (distance) C4'-P energy: -16.357
bonds (distance) P-C4' energy: -26.844
flat angles C4'-P-C4' energy: -24.289
flat angles P-C4'-P energy: -23.127
tors. eta vs tors. theta energy: -39.066
Dist. restrs. and SS energy: 1.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 174
Temperature: 0.900000
Total energy: -555.794176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.794176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.058106 (E_RNA)
where:
Base-Base interactions energy: -392.278
where: short stacking energy: -154.400
Base-Backbone interact. energy: -0.001
local terms energy: -163.791957
where:
bonds (distance) C4'-P energy: -24.091
bonds (distance) P-C4' energy: -32.377
flat angles C4'-P-C4' energy: -32.220
flat angles P-C4'-P energy: -25.778
tors. eta vs tors. theta energy: -49.326
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 174
Temperature: 0.950000
Total energy: -534.280252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.280252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.930733 (E_RNA)
where:
Base-Base interactions energy: -380.111
where: short stacking energy: -143.758
Base-Backbone interact. energy: -0.033
local terms energy: -155.331724
where:
bonds (distance) C4'-P energy: -25.710
bonds (distance) P-C4' energy: -26.641
flat angles C4'-P-C4' energy: -33.549
flat angles P-C4'-P energy: -22.547
tors. eta vs tors. theta energy: -46.884
Dist. restrs. and SS energy: 0.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 174
Temperature: 1.000000
Total energy: -541.606710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.606710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.545479 (E_RNA)
where:
Base-Base interactions energy: -388.976
where: short stacking energy: -146.348
Base-Backbone interact. energy: -0.003
local terms energy: -153.566759
where:
bonds (distance) C4'-P energy: -25.567
bonds (distance) P-C4' energy: -27.626
flat angles C4'-P-C4' energy: -27.510
flat angles P-C4'-P energy: -22.046
tors. eta vs tors. theta energy: -50.818
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: 174
Temperature: 1.050000
Total energy: -529.077650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.077650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.336739 (E_RNA)
where:
Base-Base interactions energy: -378.621
where: short stacking energy: -148.494
Base-Backbone interact. energy: -0.001
local terms energy: -150.714447
where:
bonds (distance) C4'-P energy: -21.973
bonds (distance) P-C4' energy: -31.671
flat angles C4'-P-C4' energy: -28.802
flat angles P-C4'-P energy: -21.290
tors. eta vs tors. theta energy: -46.979
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: 5, replica: 4
=====================================
Write number: 174
Temperature: 1.100000
Total energy: -520.898540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.898540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.036798 (E_RNA)
where:
Base-Base interactions energy: -367.760
where: short stacking energy: -149.897
Base-Backbone interact. energy: -0.325
local terms energy: -152.952593
where:
bonds (distance) C4'-P energy: -27.678
bonds (distance) P-C4' energy: -26.129
flat angles C4'-P-C4' energy: -31.050
flat angles P-C4'-P energy: -21.286
tors. eta vs tors. theta energy: -46.809
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 174
Temperature: 1.150000
Total energy: -503.990460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.990460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.072771 (E_RNA)
where:
Base-Base interactions energy: -360.694
where: short stacking energy: -139.052
Base-Backbone interact. energy: -0.032
local terms energy: -143.347493
where:
bonds (distance) C4'-P energy: -19.244
bonds (distance) P-C4' energy: -26.471
flat angles C4'-P-C4' energy: -30.456
flat angles P-C4'-P energy: -21.873
tors. eta vs tors. theta energy: -45.303
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 174
Temperature: 1.200000
Total energy: -478.445154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.445154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.728657 (E_RNA)
where:
Base-Base interactions energy: -336.918
where: short stacking energy: -129.412
Base-Backbone interact. energy: 0.109
local terms energy: -141.919560
where:
bonds (distance) C4'-P energy: -27.406
bonds (distance) P-C4' energy: -20.682
flat angles C4'-P-C4' energy: -30.470
flat angles P-C4'-P energy: -18.156
tors. eta vs tors. theta energy: -45.206
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 174
Temperature: 1.250000
Total energy: -499.203886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.203886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.056762 (E_RNA)
where:
Base-Base interactions energy: -357.132
where: short stacking energy: -140.414
Base-Backbone interact. energy: -0.002
local terms energy: -142.923346
where:
bonds (distance) C4'-P energy: -19.100
bonds (distance) P-C4' energy: -24.148
flat angles C4'-P-C4' energy: -29.954
flat angles P-C4'-P energy: -23.983
tors. eta vs tors. theta energy: -45.738
Dist. restrs. and SS energy: 0.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 174
Temperature: 1.300000
Total energy: -427.063456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.063456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.275879 (E_RNA)
where:
Base-Base interactions energy: -301.526
where: short stacking energy: -103.462
Base-Backbone interact. energy: 0.174
local terms energy: -127.184303
where:
bonds (distance) C4'-P energy: -23.815
bonds (distance) P-C4' energy: -28.088
flat angles C4'-P-C4' energy: -26.453
flat angles P-C4'-P energy: -18.038
tors. eta vs tors. theta energy: -30.790
Dist. restrs. and SS energy: 1.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 174
Temperature: 1.350000
Total energy: -410.461378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.461378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.387592 (E_RNA)
where:
Base-Base interactions energy: -292.338
where: short stacking energy: -112.806
Base-Backbone interact. energy: -1.082
local terms energy: -119.967550
where:
bonds (distance) C4'-P energy: -30.674
bonds (distance) P-C4' energy: -15.049
flat angles C4'-P-C4' energy: -27.882
flat angles P-C4'-P energy: -12.349
tors. eta vs tors. theta energy: -34.013
Dist. restrs. and SS energy: 2.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 175
Temperature: 0.900000
Total energy: -552.595479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.595479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.872807 (E_RNA)
where:
Base-Base interactions energy: -393.361
where: short stacking energy: -151.884
Base-Backbone interact. energy: -0.005
local terms energy: -160.506271
where:
bonds (distance) C4'-P energy: -28.677
bonds (distance) P-C4' energy: -28.306
flat angles C4'-P-C4' energy: -31.123
flat angles P-C4'-P energy: -23.515
tors. eta vs tors. theta energy: -48.885
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: 1
=====================================
Write number: 175
Temperature: 0.950000
Total energy: -547.121141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.121141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.490387 (E_RNA)
where:
Base-Base interactions energy: -380.074
where: short stacking energy: -156.709
Base-Backbone interact. energy: -0.007
local terms energy: -167.409223
where:
bonds (distance) C4'-P energy: -30.759
bonds (distance) P-C4' energy: -26.510
flat angles C4'-P-C4' energy: -31.613
flat angles P-C4'-P energy: -26.144
tors. eta vs tors. theta energy: -52.383
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: 6
=====================================
Write number: 175
Temperature: 1.000000
Total energy: -526.144790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.144790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.292346 (E_RNA)
where:
Base-Base interactions energy: -372.633
where: short stacking energy: -141.758
Base-Backbone interact. energy: -0.059
local terms energy: -153.600837
where:
bonds (distance) C4'-P energy: -27.925
bonds (distance) P-C4' energy: -24.277
flat angles C4'-P-C4' energy: -33.060
flat angles P-C4'-P energy: -23.401
tors. eta vs tors. theta energy: -44.938
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 175
Temperature: 1.050000
Total energy: -523.786566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.786566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.388907 (E_RNA)
where:
Base-Base interactions energy: -376.713
where: short stacking energy: -149.037
Base-Backbone interact. energy: -0.003
local terms energy: -147.673045
where:
bonds (distance) C4'-P energy: -23.863
bonds (distance) P-C4' energy: -25.342
flat angles C4'-P-C4' energy: -26.002
flat angles P-C4'-P energy: -22.826
tors. eta vs tors. theta energy: -49.640
Dist. restrs. and SS energy: 0.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 175
Temperature: 1.100000
Total energy: -531.828242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.828242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.378357 (E_RNA)
where:
Base-Base interactions energy: -375.941
where: short stacking energy: -151.228
Base-Backbone interact. energy: -0.003
local terms energy: -156.617053
where:
bonds (distance) C4'-P energy: -23.958
bonds (distance) P-C4' energy: -29.002
flat angles C4'-P-C4' energy: -29.437
flat angles P-C4'-P energy: -24.439
tors. eta vs tors. theta energy: -49.780
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 175
Temperature: 1.150000
Total energy: -516.311409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.311409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.937448 (E_RNA)
where:
Base-Base interactions energy: -373.682
where: short stacking energy: -146.285
Base-Backbone interact. energy: -0.001
local terms energy: -143.254614
where:
bonds (distance) C4'-P energy: -18.463
bonds (distance) P-C4' energy: -20.058
flat angles C4'-P-C4' energy: -27.617
flat angles P-C4'-P energy: -26.177
tors. eta vs tors. theta energy: -50.941
Dist. restrs. and SS energy: 0.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 175
Temperature: 1.200000
Total energy: -477.187971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.187971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.456057 (E_RNA)
where:
Base-Base interactions energy: -350.906
where: short stacking energy: -135.440
Base-Backbone interact. energy: -0.020
local terms energy: -128.996765
where:
bonds (distance) C4'-P energy: -21.862
bonds (distance) P-C4' energy: -21.362
flat angles C4'-P-C4' energy: -26.039
flat angles P-C4'-P energy: -14.065
tors. eta vs tors. theta energy: -45.669
Dist. restrs. and SS energy: 1.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.467 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 175
Temperature: 1.250000
Total energy: -498.422740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.422740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.149298 (E_RNA)
where:
Base-Base interactions energy: -350.577
where: short stacking energy: -134.107
Base-Backbone interact. energy: -0.478
local terms energy: -148.094324
where:
bonds (distance) C4'-P energy: -20.956
bonds (distance) P-C4' energy: -32.256
flat angles C4'-P-C4' energy: -29.707
flat angles P-C4'-P energy: -19.590
tors. eta vs tors. theta energy: -45.586
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: 9, replica: 7
=====================================
Write number: 175
Temperature: 1.300000
Total energy: -427.383781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.383781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.308466 (E_RNA)
where:
Base-Base interactions energy: -313.077
where: short stacking energy: -113.712
Base-Backbone interact. energy: 2.549
local terms energy: -118.429398
where:
bonds (distance) C4'-P energy: -15.410
bonds (distance) P-C4' energy: -19.874
flat angles C4'-P-C4' energy: -26.350
flat angles P-C4'-P energy: -17.383
tors. eta vs tors. theta energy: -39.412
Dist. restrs. and SS energy: 0.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 175
Temperature: 1.350000
Total energy: -393.260511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.260511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.797608 (E_RNA)
where:
Base-Base interactions energy: -275.478
where: short stacking energy: -104.623
Base-Backbone interact. energy: -0.579
local terms energy: -120.740770
where:
bonds (distance) C4'-P energy: -19.950
bonds (distance) P-C4' energy: -28.975
flat angles C4'-P-C4' energy: -27.129
flat angles P-C4'-P energy: -10.456
tors. eta vs tors. theta energy: -34.231
Dist. restrs. and SS energy: 3.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 176
Temperature: 0.900000
Total energy: -547.309157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.309157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.415551 (E_RNA)
where:
Base-Base interactions energy: -386.191
where: short stacking energy: -145.915
Base-Backbone interact. energy: -0.024
local terms energy: -161.200339
where:
bonds (distance) C4'-P energy: -32.413
bonds (distance) P-C4' energy: -24.891
flat angles C4'-P-C4' energy: -32.317
flat angles P-C4'-P energy: -24.751
tors. eta vs tors. theta energy: -46.828
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 176
Temperature: 0.950000
Total energy: -545.541092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.541092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.641255 (E_RNA)
where:
Base-Base interactions energy: -384.152
where: short stacking energy: -150.801
Base-Backbone interact. energy: -0.002
local terms energy: -161.488098
where:
bonds (distance) C4'-P energy: -31.467
bonds (distance) P-C4' energy: -27.301
flat angles C4'-P-C4' energy: -29.832
flat angles P-C4'-P energy: -24.099
tors. eta vs tors. theta energy: -48.789
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 176
Temperature: 1.000000
Total energy: -532.995376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.995376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.211256 (E_RNA)
where:
Base-Base interactions energy: -374.437
where: short stacking energy: -149.520
Base-Backbone interact. energy: -0.000
local terms energy: -158.773669
where:
bonds (distance) C4'-P energy: -23.997
bonds (distance) P-C4' energy: -32.644
flat angles C4'-P-C4' energy: -29.643
flat angles P-C4'-P energy: -25.006
tors. eta vs tors. theta energy: -47.484
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 176
Temperature: 1.050000
Total energy: -516.914621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.914621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.223706 (E_RNA)
where:
Base-Base interactions energy: -353.202
where: short stacking energy: -135.965
Base-Backbone interact. energy: -0.017
local terms energy: -164.004984
where:
bonds (distance) C4'-P energy: -31.683
bonds (distance) P-C4' energy: -32.210
flat angles C4'-P-C4' energy: -31.125
flat angles P-C4'-P energy: -23.592
tors. eta vs tors. theta energy: -45.396
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: 5, replica: 3
=====================================
Write number: 176
Temperature: 1.100000
Total energy: -522.500182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.500182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.077791 (E_RNA)
where:
Base-Base interactions energy: -369.731
where: short stacking energy: -144.860
Base-Backbone interact. energy: 1.182
local terms energy: -154.529080
where:
bonds (distance) C4'-P energy: -26.235
bonds (distance) P-C4' energy: -30.135
flat angles C4'-P-C4' energy: -32.658
flat angles P-C4'-P energy: -17.198
tors. eta vs tors. theta energy: -48.303
Dist. restrs. and SS energy: 0.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 176
Temperature: 1.150000
Total energy: -507.515760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.515760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.075949 (E_RNA)
where:
Base-Base interactions energy: -368.315
where: short stacking energy: -143.063
Base-Backbone interact. energy: -0.107
local terms energy: -139.653747
where:
bonds (distance) C4'-P energy: -17.917
bonds (distance) P-C4' energy: -30.278
flat angles C4'-P-C4' energy: -32.768
flat angles P-C4'-P energy: -15.191
tors. eta vs tors. theta energy: -43.499
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 176
Temperature: 1.200000
Total energy: -491.922243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.922243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.670406 (E_RNA)
where:
Base-Base interactions energy: -358.452
where: short stacking energy: -143.632
Base-Backbone interact. energy: -0.025
local terms energy: -134.336765
where:
bonds (distance) C4'-P energy: -21.415
bonds (distance) P-C4' energy: -18.905
flat angles C4'-P-C4' energy: -27.278
flat angles P-C4'-P energy: -22.175
tors. eta vs tors. theta energy: -44.564
Dist. restrs. and SS energy: 0.748 (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: 5
=====================================
Write number: 176
Temperature: 1.250000
Total energy: -489.754168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.754168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.282369 (E_RNA)
where:
Base-Base interactions energy: -360.410
where: short stacking energy: -144.327
Base-Backbone interact. energy: -0.181
local terms energy: -129.690981
where:
bonds (distance) C4'-P energy: -18.240
bonds (distance) P-C4' energy: -21.707
flat angles C4'-P-C4' energy: -24.529
flat angles P-C4'-P energy: -21.810
tors. eta vs tors. theta energy: -43.405
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 176
Temperature: 1.300000
Total energy: -416.479135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.479135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.583866 (E_RNA)
where:
Base-Base interactions energy: -297.923
where: short stacking energy: -100.312
Base-Backbone interact. energy: -0.497
local terms energy: -122.163287
where:
bonds (distance) C4'-P energy: -26.950
bonds (distance) P-C4' energy: -18.831
flat angles C4'-P-C4' energy: -30.016
flat angles P-C4'-P energy: -13.198
tors. eta vs tors. theta energy: -33.168
Dist. restrs. and SS energy: 4.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 176
Temperature: 1.350000
Total energy: -433.587906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.587906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.855930 (E_RNA)
where:
Base-Base interactions energy: -320.667
where: short stacking energy: -111.252
Base-Backbone interact. energy: 2.636
local terms energy: -118.824968
where:
bonds (distance) C4'-P energy: -16.126
bonds (distance) P-C4' energy: -22.034
flat angles C4'-P-C4' energy: -27.037
flat angles P-C4'-P energy: -15.113
tors. eta vs tors. theta energy: -38.515
Dist. restrs. and SS energy: 3.268 (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: 1
=====================================
Write number: 177
Temperature: 0.900000
Total energy: -544.322463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.322463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.362863 (E_RNA)
where:
Base-Base interactions energy: -393.486
where: short stacking energy: -150.045
Base-Backbone interact. energy: -0.004
local terms energy: -150.873533
where:
bonds (distance) C4'-P energy: -22.674
bonds (distance) P-C4' energy: -27.983
flat angles C4'-P-C4' energy: -31.997
flat angles P-C4'-P energy: -20.303
tors. eta vs tors. theta energy: -47.916
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 177
Temperature: 0.950000
Total energy: -542.407868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.407868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.075165 (E_RNA)
where:
Base-Base interactions energy: -378.057
where: short stacking energy: -150.028
Base-Backbone interact. energy: -0.578
local terms energy: -164.440245
where:
bonds (distance) C4'-P energy: -29.613
bonds (distance) P-C4' energy: -30.787
flat angles C4'-P-C4' energy: -32.114
flat angles P-C4'-P energy: -23.690
tors. eta vs tors. theta energy: -48.236
Dist. restrs. and SS energy: 0.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 177
Temperature: 1.000000
Total energy: -533.992332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.992332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.176133 (E_RNA)
where:
Base-Base interactions energy: -375.298
where: short stacking energy: -148.700
Base-Backbone interact. energy: -0.021
local terms energy: -158.856864
where:
bonds (distance) C4'-P energy: -23.180
bonds (distance) P-C4' energy: -27.294
flat angles C4'-P-C4' energy: -33.907
flat angles P-C4'-P energy: -23.343
tors. eta vs tors. theta energy: -51.134
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 177
Temperature: 1.050000
Total energy: -513.417574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.417574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.778263 (E_RNA)
where:
Base-Base interactions energy: -371.759
where: short stacking energy: -143.044
Base-Backbone interact. energy: -0.012
local terms energy: -142.007064
where:
bonds (distance) C4'-P energy: -20.738
bonds (distance) P-C4' energy: -28.856
flat angles C4'-P-C4' energy: -30.100
flat angles P-C4'-P energy: -22.177
tors. eta vs tors. theta energy: -40.135
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: 5, replica: 3
=====================================
Write number: 177
Temperature: 1.100000
Total energy: -510.928704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.928704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.211160 (E_RNA)
where:
Base-Base interactions energy: -362.973
where: short stacking energy: -142.024
Base-Backbone interact. energy: -0.003
local terms energy: -153.454178
where:
bonds (distance) C4'-P energy: -25.992
bonds (distance) P-C4' energy: -33.006
flat angles C4'-P-C4' energy: -26.354
flat angles P-C4'-P energy: -20.841
tors. eta vs tors. theta energy: -47.262
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.219 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 177
Temperature: 1.150000
Total energy: -510.694697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.694697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.767936 (E_RNA)
where:
Base-Base interactions energy: -376.125
where: short stacking energy: -144.180
Base-Backbone interact. energy: -0.012
local terms energy: -134.630772
where:
bonds (distance) C4'-P energy: -24.881
bonds (distance) P-C4' energy: -12.558
flat angles C4'-P-C4' energy: -28.911
flat angles P-C4'-P energy: -20.187
tors. eta vs tors. theta energy: -48.093
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: 7, replica: 10
=====================================
Write number: 177
Temperature: 1.200000
Total energy: -493.971230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.971230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.623908 (E_RNA)
where:
Base-Base interactions energy: -359.966
where: short stacking energy: -139.488
Base-Backbone interact. energy: -0.074
local terms energy: -134.583217
where:
bonds (distance) C4'-P energy: -22.571
bonds (distance) P-C4' energy: -18.446
flat angles C4'-P-C4' energy: -32.576
flat angles P-C4'-P energy: -16.921
tors. eta vs tors. theta energy: -44.068
Dist. restrs. and SS energy: 0.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 177
Temperature: 1.250000
Total energy: -474.898216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.898216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.137954 (E_RNA)
where:
Base-Base interactions energy: -350.444
where: short stacking energy: -133.566
Base-Backbone interact. energy: -0.005
local terms energy: -124.688771
where:
bonds (distance) C4'-P energy: -19.138
bonds (distance) P-C4' energy: -21.082
flat angles C4'-P-C4' energy: -22.487
flat angles P-C4'-P energy: -15.984
tors. eta vs tors. theta energy: -45.998
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 177
Temperature: 1.300000
Total energy: -437.632691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.632691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.940653 (E_RNA)
where:
Base-Base interactions energy: -312.553
where: short stacking energy: -113.946
Base-Backbone interact. energy: 1.288
local terms energy: -127.675490
where:
bonds (distance) C4'-P energy: -25.861
bonds (distance) P-C4' energy: -23.270
flat angles C4'-P-C4' energy: -30.774
flat angles P-C4'-P energy: -12.243
tors. eta vs tors. theta energy: -35.528
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: 10, replica: 7
=====================================
Write number: 177
Temperature: 1.350000
Total energy: -430.800459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.800459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.478228 (E_RNA)
where:
Base-Base interactions energy: -316.651
where: short stacking energy: -119.066
Base-Backbone interact. energy: -1.153
local terms energy: -114.674154
where:
bonds (distance) C4'-P energy: -20.023
bonds (distance) P-C4' energy: -23.410
flat angles C4'-P-C4' energy: -24.653
flat angles P-C4'-P energy: -16.691
tors. eta vs tors. theta energy: -29.898
Dist. restrs. and SS energy: 1.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 178
Temperature: 0.900000
Total energy: -535.243675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.243675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.354216 (E_RNA)
where:
Base-Base interactions energy: -374.578
where: short stacking energy: -144.008
Base-Backbone interact. energy: -0.052
local terms energy: -160.724835
where:
bonds (distance) C4'-P energy: -29.418
bonds (distance) P-C4' energy: -29.090
flat angles C4'-P-C4' energy: -33.878
flat angles P-C4'-P energy: -21.120
tors. eta vs tors. theta energy: -47.219
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 178
Temperature: 0.950000
Total energy: -535.586353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.586353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.654294 (E_RNA)
where:
Base-Base interactions energy: -384.004
where: short stacking energy: -154.034
Base-Backbone interact. energy: -0.004
local terms energy: -151.646692
where:
bonds (distance) C4'-P energy: -26.976
bonds (distance) P-C4' energy: -24.492
flat angles C4'-P-C4' energy: -27.370
flat angles P-C4'-P energy: -22.259
tors. eta vs tors. theta energy: -50.551
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 178
Temperature: 1.000000
Total energy: -550.071083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.071083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.415370 (E_RNA)
where:
Base-Base interactions energy: -377.106
where: short stacking energy: -148.401
Base-Backbone interact. energy: -0.590
local terms energy: -172.719676
where:
bonds (distance) C4'-P energy: -29.476
bonds (distance) P-C4' energy: -33.016
flat angles C4'-P-C4' energy: -34.675
flat angles P-C4'-P energy: -26.169
tors. eta vs tors. theta energy: -49.384
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 178
Temperature: 1.050000
Total energy: -525.286138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.286138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.790782 (E_RNA)
where:
Base-Base interactions energy: -376.812
where: short stacking energy: -145.813
Base-Backbone interact. energy: -0.107
local terms energy: -148.871371
where:
bonds (distance) C4'-P energy: -26.624
bonds (distance) P-C4' energy: -26.203
flat angles C4'-P-C4' energy: -32.368
flat angles P-C4'-P energy: -18.372
tors. eta vs tors. theta energy: -45.304
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 178
Temperature: 1.100000
Total energy: -512.097964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.097964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.322169 (E_RNA)
where:
Base-Base interactions energy: -353.307
where: short stacking energy: -135.057
Base-Backbone interact. energy: -0.006
local terms energy: -159.008882
where:
bonds (distance) C4'-P energy: -28.553
bonds (distance) P-C4' energy: -32.464
flat angles C4'-P-C4' energy: -29.471
flat angles P-C4'-P energy: -23.576
tors. eta vs tors. theta energy: -44.945
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 178
Temperature: 1.150000
Total energy: -513.665212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.665212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.078113 (E_RNA)
where:
Base-Base interactions energy: -364.309
where: short stacking energy: -139.967
Base-Backbone interact. energy: -0.012
local terms energy: -150.539996
where:
bonds (distance) C4'-P energy: -30.486
bonds (distance) P-C4' energy: -27.945
flat angles C4'-P-C4' energy: -26.970
flat angles P-C4'-P energy: -23.773
tors. eta vs tors. theta energy: -41.366
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 178
Temperature: 1.200000
Total energy: -480.419755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.419755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.987528 (E_RNA)
where:
Base-Base interactions energy: -352.983
where: short stacking energy: -128.333
Base-Backbone interact. energy: -0.053
local terms energy: -127.993982
where:
bonds (distance) C4'-P energy: -12.451
bonds (distance) P-C4' energy: -19.111
flat angles C4'-P-C4' energy: -29.122
flat angles P-C4'-P energy: -19.750
tors. eta vs tors. theta energy: -47.560
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 178
Temperature: 1.250000
Total energy: -489.305199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.305199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.626405 (E_RNA)
where:
Base-Base interactions energy: -351.880
where: short stacking energy: -128.455
Base-Backbone interact. energy: -0.007
local terms energy: -138.038403
where:
bonds (distance) C4'-P energy: -23.164
bonds (distance) P-C4' energy: -26.329
flat angles C4'-P-C4' energy: -27.697
flat angles P-C4'-P energy: -18.603
tors. eta vs tors. theta energy: -42.245
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 178
Temperature: 1.300000
Total energy: -446.520623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.520623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.368651 (E_RNA)
where:
Base-Base interactions energy: -334.854
where: short stacking energy: -114.594
Base-Backbone interact. energy: 7.620
local terms energy: -120.134728
where:
bonds (distance) C4'-P energy: -15.406
bonds (distance) P-C4' energy: -21.661
flat angles C4'-P-C4' energy: -29.663
flat angles P-C4'-P energy: -17.613
tors. eta vs tors. theta energy: -35.791
Dist. restrs. and SS energy: 0.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 178
Temperature: 1.350000
Total energy: -409.040417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.040417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.029588 (E_RNA)
where:
Base-Base interactions energy: -291.471
where: short stacking energy: -107.219
Base-Backbone interact. energy: -0.304
local terms energy: -123.254672
where:
bonds (distance) C4'-P energy: -19.335
bonds (distance) P-C4' energy: -26.839
flat angles C4'-P-C4' energy: -27.873
flat angles P-C4'-P energy: -18.105
tors. eta vs tors. theta energy: -31.102
Dist. restrs. and SS energy: 5.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 179
Temperature: 0.900000
Total energy: -551.469008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.469008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.723358 (E_RNA)
where:
Base-Base interactions energy: -384.741
where: short stacking energy: -149.720
Base-Backbone interact. energy: -0.041
local terms energy: -166.941502
where:
bonds (distance) C4'-P energy: -30.552
bonds (distance) P-C4' energy: -27.415
flat angles C4'-P-C4' energy: -34.858
flat angles P-C4'-P energy: -24.095
tors. eta vs tors. theta energy: -50.021
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 179
Temperature: 0.950000
Total energy: -542.847921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.847921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.076786 (E_RNA)
where:
Base-Base interactions energy: -391.229
where: short stacking energy: -155.923
Base-Backbone interact. energy: -0.240
local terms energy: -152.770206
where:
bonds (distance) C4'-P energy: -23.506
bonds (distance) P-C4' energy: -29.954
flat angles C4'-P-C4' energy: -24.774
flat angles P-C4'-P energy: -25.567
tors. eta vs tors. theta energy: -48.970
Dist. restrs. and SS energy: 1.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 179
Temperature: 1.000000
Total energy: -529.229691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.229691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.654914 (E_RNA)
where:
Base-Base interactions energy: -369.287
where: short stacking energy: -145.706
Base-Backbone interact. energy: -0.001
local terms energy: -160.367026
where:
bonds (distance) C4'-P energy: -29.832
bonds (distance) P-C4' energy: -27.151
flat angles C4'-P-C4' energy: -30.599
flat angles P-C4'-P energy: -25.217
tors. eta vs tors. theta energy: -47.568
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 179
Temperature: 1.050000
Total energy: -521.136945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.136945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.615635 (E_RNA)
where:
Base-Base interactions energy: -361.296
where: short stacking energy: -136.875
Base-Backbone interact. energy: -0.042
local terms energy: -160.277557
where:
bonds (distance) C4'-P energy: -27.497
bonds (distance) P-C4' energy: -31.416
flat angles C4'-P-C4' energy: -34.440
flat angles P-C4'-P energy: -24.030
tors. eta vs tors. theta energy: -42.894
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 179
Temperature: 1.100000
Total energy: -523.051567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.051567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.593823 (E_RNA)
where:
Base-Base interactions energy: -361.768
where: short stacking energy: -135.505
Base-Backbone interact. energy: -0.577
local terms energy: -161.248544
where:
bonds (distance) C4'-P energy: -31.613
bonds (distance) P-C4' energy: -31.706
flat angles C4'-P-C4' energy: -28.800
flat angles P-C4'-P energy: -22.158
tors. eta vs tors. theta energy: -46.972
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: 5
=====================================
Write number: 179
Temperature: 1.150000
Total energy: -503.459363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.459363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.596269 (E_RNA)
where:
Base-Base interactions energy: -378.076
where: short stacking energy: -142.509
Base-Backbone interact. energy: -0.321
local terms energy: -126.631117
where:
bonds (distance) C4'-P energy: -18.261
bonds (distance) P-C4' energy: -20.124
flat angles C4'-P-C4' energy: -27.319
flat angles P-C4'-P energy: -18.307
tors. eta vs tors. theta energy: -42.620
Dist. restrs. and SS energy: 1.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 179
Temperature: 1.200000
Total energy: -493.840152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.840152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.928980 (E_RNA)
where:
Base-Base interactions energy: -354.110
where: short stacking energy: -132.552
Base-Backbone interact. energy: -0.006
local terms energy: -140.812653
where:
bonds (distance) C4'-P energy: -19.241
bonds (distance) P-C4' energy: -27.663
flat angles C4'-P-C4' energy: -27.252
flat angles P-C4'-P energy: -23.378
tors. eta vs tors. theta energy: -43.277
Dist. restrs. and SS energy: 1.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 179
Temperature: 1.250000
Total energy: -481.969037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.969037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.660302 (E_RNA)
where:
Base-Base interactions energy: -345.603
where: short stacking energy: -136.235
Base-Backbone interact. energy: -0.003
local terms energy: -138.782928
where:
bonds (distance) C4'-P energy: -28.868
bonds (distance) P-C4' energy: -20.872
flat angles C4'-P-C4' energy: -23.531
flat angles P-C4'-P energy: -20.420
tors. eta vs tors. theta energy: -45.092
Dist. restrs. and SS energy: 0.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.728 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 179
Temperature: 1.300000
Total energy: -435.987390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.987390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.228612 (E_RNA)
where:
Base-Base interactions energy: -318.436
where: short stacking energy: -107.876
Base-Backbone interact. energy: 1.123
local terms energy: -119.915067
where:
bonds (distance) C4'-P energy: -19.728
bonds (distance) P-C4' energy: -23.373
flat angles C4'-P-C4' energy: -27.463
flat angles P-C4'-P energy: -16.103
tors. eta vs tors. theta energy: -33.248
Dist. restrs. and SS energy: 1.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 179
Temperature: 1.350000
Total energy: -432.192988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.192988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.766077 (E_RNA)
where:
Base-Base interactions energy: -312.078
where: short stacking energy: -116.531
Base-Backbone interact. energy: -0.812
local terms energy: -121.876787
where:
bonds (distance) C4'-P energy: -24.744
bonds (distance) P-C4' energy: -22.374
flat angles C4'-P-C4' energy: -27.989
flat angles P-C4'-P energy: -13.275
tors. eta vs tors. theta energy: -33.494
Dist. restrs. and SS energy: 2.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 180
Temperature: 0.900000
Total energy: -551.509761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.509761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.049397 (E_RNA)
where:
Base-Base interactions energy: -387.364
where: short stacking energy: -157.133
Base-Backbone interact. energy: -0.001
local terms energy: -164.684420
where:
bonds (distance) C4'-P energy: -27.982
bonds (distance) P-C4' energy: -27.729
flat angles C4'-P-C4' energy: -32.830
flat angles P-C4'-P energy: -25.567
tors. eta vs tors. theta energy: -50.576
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: 2, replica: 4
=====================================
Write number: 180
Temperature: 0.950000
Total energy: -547.682397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.682397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.531737 (E_RNA)
where:
Base-Base interactions energy: -389.718
where: short stacking energy: -157.698
Base-Backbone interact. energy: -0.002
local terms energy: -158.811994
where:
bonds (distance) C4'-P energy: -25.386
bonds (distance) P-C4' energy: -25.170
flat angles C4'-P-C4' energy: -31.559
flat angles P-C4'-P energy: -24.856
tors. eta vs tors. theta energy: -51.841
Dist. restrs. and SS energy: 0.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 180
Temperature: 1.000000
Total energy: -539.376979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.376979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.020562 (E_RNA)
where:
Base-Base interactions energy: -378.147
where: short stacking energy: -152.995
Base-Backbone interact. energy: -0.003
local terms energy: -161.870934
where:
bonds (distance) C4'-P energy: -26.372
bonds (distance) P-C4' energy: -29.479
flat angles C4'-P-C4' energy: -33.113
flat angles P-C4'-P energy: -24.929
tors. eta vs tors. theta energy: -47.977
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: 4, replica: 3
=====================================
Write number: 180
Temperature: 1.050000
Total energy: -517.721060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.721060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.090218 (E_RNA)
where:
Base-Base interactions energy: -360.246
where: short stacking energy: -142.213
Base-Backbone interact. energy: -0.004
local terms energy: -157.839833
where:
bonds (distance) C4'-P energy: -25.691
bonds (distance) P-C4' energy: -31.095
flat angles C4'-P-C4' energy: -30.738
flat angles P-C4'-P energy: -23.153
tors. eta vs tors. theta energy: -47.163
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 180
Temperature: 1.100000
Total energy: -508.734722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.734722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.926624 (E_RNA)
where:
Base-Base interactions energy: -363.653
where: short stacking energy: -138.374
Base-Backbone interact. energy: -0.001
local terms energy: -147.213559
where:
bonds (distance) C4'-P energy: -22.140
bonds (distance) P-C4' energy: -26.407
flat angles C4'-P-C4' energy: -30.795
flat angles P-C4'-P energy: -22.934
tors. eta vs tors. theta energy: -44.938
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.941 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 180
Temperature: 1.150000
Total energy: -515.021676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.021676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.697398 (E_RNA)
where:
Base-Base interactions energy: -370.836
where: short stacking energy: -143.740
Base-Backbone interact. energy: -0.011
local terms energy: -144.850670
where:
bonds (distance) C4'-P energy: -22.788
bonds (distance) P-C4' energy: -27.404
flat angles C4'-P-C4' energy: -29.201
flat angles P-C4'-P energy: -21.794
tors. eta vs tors. theta energy: -43.663
Dist. restrs. and SS energy: 0.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 180
Temperature: 1.200000
Total energy: -501.625941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.625941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.826222 (E_RNA)
where:
Base-Base interactions energy: -352.995
where: short stacking energy: -141.513
Base-Backbone interact. energy: -0.001
local terms energy: -149.829972
where:
bonds (distance) C4'-P energy: -28.055
bonds (distance) P-C4' energy: -29.707
flat angles C4'-P-C4' energy: -28.937
flat angles P-C4'-P energy: -17.447
tors. eta vs tors. theta energy: -45.683
Dist. restrs. and SS energy: 1.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 180
Temperature: 1.250000
Total energy: -477.902639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.902639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.430211 (E_RNA)
where:
Base-Base interactions energy: -343.525
where: short stacking energy: -126.242
Base-Backbone interact. energy: -0.244
local terms energy: -136.607945
where:
bonds (distance) C4'-P energy: -30.213
bonds (distance) P-C4' energy: -22.088
flat angles C4'-P-C4' energy: -20.169
flat angles P-C4'-P energy: -19.269
tors. eta vs tors. theta energy: -44.869
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.947 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 180
Temperature: 1.300000
Total energy: -422.592174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.592174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.698194 (E_RNA)
where:
Base-Base interactions energy: -309.902
where: short stacking energy: -111.638
Base-Backbone interact. energy: 5.154
local terms energy: -121.748526
where:
bonds (distance) C4'-P energy: -21.765
bonds (distance) P-C4' energy: -25.351
flat angles C4'-P-C4' energy: -22.780
flat angles P-C4'-P energy: -18.285
tors. eta vs tors. theta energy: -33.568
Dist. restrs. and SS energy: 3.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 180
Temperature: 1.350000
Total energy: -404.860768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.860768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.811693 (E_RNA)
where:
Base-Base interactions energy: -291.082
where: short stacking energy: -102.741
Base-Backbone interact. energy: 1.047
local terms energy: -118.776392
where:
bonds (distance) C4'-P energy: -17.919
bonds (distance) P-C4' energy: -28.485
flat angles C4'-P-C4' energy: -26.374
flat angles P-C4'-P energy: -16.971
tors. eta vs tors. theta energy: -29.028
Dist. restrs. and SS energy: 3.951 (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: 8
=====================================
Write number: 181
Temperature: 0.900000
Total energy: -555.188051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.188051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.478627 (E_RNA)
where:
Base-Base interactions energy: -393.921
where: short stacking energy: -154.766
Base-Backbone interact. energy: -0.015
local terms energy: -161.591339
where:
bonds (distance) C4'-P energy: -29.410
bonds (distance) P-C4' energy: -31.637
flat angles C4'-P-C4' energy: -31.512
flat angles P-C4'-P energy: -19.781
tors. eta vs tors. theta energy: -49.253
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 181
Temperature: 0.950000
Total energy: -543.543625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.543625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.888184 (E_RNA)
where:
Base-Base interactions energy: -374.631
where: short stacking energy: -147.152
Base-Backbone interact. energy: -0.026
local terms energy: -169.230423
where:
bonds (distance) C4'-P energy: -29.716
bonds (distance) P-C4' energy: -33.565
flat angles C4'-P-C4' energy: -30.676
flat angles P-C4'-P energy: -24.138
tors. eta vs tors. theta energy: -51.135
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 181
Temperature: 1.000000
Total energy: -542.435095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.435095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.932083 (E_RNA)
where:
Base-Base interactions energy: -382.213
where: short stacking energy: -148.837
Base-Backbone interact. energy: -0.002
local terms energy: -160.717748
where:
bonds (distance) C4'-P energy: -23.838
bonds (distance) P-C4' energy: -31.187
flat angles C4'-P-C4' energy: -35.827
flat angles P-C4'-P energy: -23.255
tors. eta vs tors. theta energy: -46.612
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: 4, replica: 5
=====================================
Write number: 181
Temperature: 1.050000
Total energy: -523.923105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.923105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.267737 (E_RNA)
where:
Base-Base interactions energy: -374.665
where: short stacking energy: -147.925
Base-Backbone interact. energy: -0.001
local terms energy: -153.130611
where:
bonds (distance) C4'-P energy: -29.565
bonds (distance) P-C4' energy: -23.386
flat angles C4'-P-C4' energy: -32.056
flat angles P-C4'-P energy: -21.592
tors. eta vs tors. theta energy: -46.532
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.529 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 181
Temperature: 1.100000
Total energy: -518.911304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.911304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.450519 (E_RNA)
where:
Base-Base interactions energy: -373.971
where: short stacking energy: -147.141
Base-Backbone interact. energy: -0.009
local terms energy: -145.470796
where:
bonds (distance) C4'-P energy: -28.210
bonds (distance) P-C4' energy: -24.148
flat angles C4'-P-C4' energy: -26.431
flat angles P-C4'-P energy: -20.214
tors. eta vs tors. theta energy: -46.468
Dist. restrs. and SS energy: 0.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 181
Temperature: 1.150000
Total energy: -503.295673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.295673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.877145 (E_RNA)
where:
Base-Base interactions energy: -354.107
where: short stacking energy: -133.879
Base-Backbone interact. energy: -0.101
local terms energy: -151.966736
where:
bonds (distance) C4'-P energy: -27.522
bonds (distance) P-C4' energy: -25.521
flat angles C4'-P-C4' energy: -31.050
flat angles P-C4'-P energy: -23.789
tors. eta vs tors. theta energy: -44.084
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.298 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 181
Temperature: 1.200000
Total energy: -500.349511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.349511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.340535 (E_RNA)
where:
Base-Base interactions energy: -355.265
where: short stacking energy: -137.059
Base-Backbone interact. energy: -0.103
local terms energy: -145.973151
where:
bonds (distance) C4'-P energy: -26.885
bonds (distance) P-C4' energy: -32.293
flat angles C4'-P-C4' energy: -23.998
flat angles P-C4'-P energy: -19.061
tors. eta vs tors. theta energy: -43.737
Dist. restrs. and SS energy: 0.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 181
Temperature: 1.250000
Total energy: -500.652653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.652653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.871003 (E_RNA)
where:
Base-Base interactions energy: -354.652
where: short stacking energy: -141.434
Base-Backbone interact. energy: -0.012
local terms energy: -146.207506
where:
bonds (distance) C4'-P energy: -25.871
bonds (distance) P-C4' energy: -25.382
flat angles C4'-P-C4' energy: -31.680
flat angles P-C4'-P energy: -18.050
tors. eta vs tors. theta energy: -45.225
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 181
Temperature: 1.300000
Total energy: -438.966133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.966133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.777991 (E_RNA)
where:
Base-Base interactions energy: -307.832
where: short stacking energy: -114.659
Base-Backbone interact. energy: -1.567
local terms energy: -130.378982
where:
bonds (distance) C4'-P energy: -21.628
bonds (distance) P-C4' energy: -21.721
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -22.888
tors. eta vs tors. theta energy: -33.305
Dist. restrs. and SS energy: 0.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 181
Temperature: 1.350000
Total energy: -398.962230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.962230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.281761 (E_RNA)
where:
Base-Base interactions energy: -293.474
where: short stacking energy: -106.935
Base-Backbone interact. energy: -0.466
local terms energy: -110.341312
where:
bonds (distance) C4'-P energy: -16.458
bonds (distance) P-C4' energy: -24.781
flat angles C4'-P-C4' energy: -23.144
flat angles P-C4'-P energy: -15.061
tors. eta vs tors. theta energy: -30.897
Dist. restrs. and SS energy: 5.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 182
Temperature: 0.900000
Total energy: -561.230333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.230333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.697794 (E_RNA)
where:
Base-Base interactions energy: -388.078
where: short stacking energy: -156.202
Base-Backbone interact. energy: -0.722
local terms energy: -172.898579
where:
bonds (distance) C4'-P energy: -33.008
bonds (distance) P-C4' energy: -30.152
flat angles C4'-P-C4' energy: -36.784
flat angles P-C4'-P energy: -23.866
tors. eta vs tors. theta energy: -49.089
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: 2, replica: 8
=====================================
Write number: 182
Temperature: 0.950000
Total energy: -539.115455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.115455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.464431 (E_RNA)
where:
Base-Base interactions energy: -385.879
where: short stacking energy: -149.409
Base-Backbone interact. energy: -0.161
local terms energy: -153.423608
where:
bonds (distance) C4'-P energy: -30.623
bonds (distance) P-C4' energy: -22.195
flat angles C4'-P-C4' energy: -29.985
flat angles P-C4'-P energy: -22.497
tors. eta vs tors. theta energy: -48.123
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 182
Temperature: 1.000000
Total energy: -534.285146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.285146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.806974 (E_RNA)
where:
Base-Base interactions energy: -382.385
where: short stacking energy: -150.737
Base-Backbone interact. energy: -0.575
local terms energy: -151.847301
where:
bonds (distance) C4'-P energy: -26.112
bonds (distance) P-C4' energy: -21.825
flat angles C4'-P-C4' energy: -30.235
flat angles P-C4'-P energy: -26.779
tors. eta vs tors. theta energy: -46.895
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 182
Temperature: 1.050000
Total energy: -528.889753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.889753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.807632 (E_RNA)
where:
Base-Base interactions energy: -373.577
where: short stacking energy: -149.493
Base-Backbone interact. energy: -0.190
local terms energy: -157.040466
where:
bonds (distance) C4'-P energy: -30.140
bonds (distance) P-C4' energy: -28.763
flat angles C4'-P-C4' energy: -27.865
flat angles P-C4'-P energy: -20.510
tors. eta vs tors. theta energy: -49.762
Dist. restrs. and SS energy: 1.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 182
Temperature: 1.100000
Total energy: -523.582861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.582861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.323873 (E_RNA)
where:
Base-Base interactions energy: -374.193
where: short stacking energy: -147.248
Base-Backbone interact. energy: -0.000
local terms energy: -150.130737
where:
bonds (distance) C4'-P energy: -25.078
bonds (distance) P-C4' energy: -22.510
flat angles C4'-P-C4' energy: -34.965
flat angles P-C4'-P energy: -20.488
tors. eta vs tors. theta energy: -47.090
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: 3
=====================================
Write number: 182
Temperature: 1.150000
Total energy: -494.717574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.717574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.277298 (E_RNA)
where:
Base-Base interactions energy: -350.671
where: short stacking energy: -137.941
Base-Backbone interact. energy: -0.282
local terms energy: -144.324650
where:
bonds (distance) C4'-P energy: -22.591
bonds (distance) P-C4' energy: -29.337
flat angles C4'-P-C4' energy: -28.346
flat angles P-C4'-P energy: -17.890
tors. eta vs tors. theta energy: -46.161
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 182
Temperature: 1.200000
Total energy: -498.976630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.976630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.221441 (E_RNA)
where:
Base-Base interactions energy: -358.920
where: short stacking energy: -142.547
Base-Backbone interact. energy: -0.012
local terms energy: -142.955322
where:
bonds (distance) C4'-P energy: -24.169
bonds (distance) P-C4' energy: -25.631
flat angles C4'-P-C4' energy: -28.420
flat angles P-C4'-P energy: -19.863
tors. eta vs tors. theta energy: -44.872
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.665 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 182
Temperature: 1.250000
Total energy: -489.544495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.544495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.129748 (E_RNA)
where:
Base-Base interactions energy: -349.511
where: short stacking energy: -135.049
Base-Backbone interact. energy: -0.313
local terms energy: -140.305475
where:
bonds (distance) C4'-P energy: -31.634
bonds (distance) P-C4' energy: -28.647
flat angles C4'-P-C4' energy: -23.540
flat angles P-C4'-P energy: -15.882
tors. eta vs tors. theta energy: -40.603
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: 9, replica: 7
=====================================
Write number: 182
Temperature: 1.300000
Total energy: -438.753177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.753177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.598467 (E_RNA)
where:
Base-Base interactions energy: -312.432
where: short stacking energy: -123.521
Base-Backbone interact. energy: -1.134
local terms energy: -127.032986
where:
bonds (distance) C4'-P energy: -27.563
bonds (distance) P-C4' energy: -14.298
flat angles C4'-P-C4' energy: -28.393
flat angles P-C4'-P energy: -18.456
tors. eta vs tors. theta energy: -38.322
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: 10, replica: 2
=====================================
Write number: 182
Temperature: 1.350000
Total energy: -386.088323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.088323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.444905 (E_RNA)
where:
Base-Base interactions energy: -296.490
where: short stacking energy: -108.388
Base-Backbone interact. energy: -0.212
local terms energy: -97.742404
where:
bonds (distance) C4'-P energy: -8.610
bonds (distance) P-C4' energy: -17.485
flat angles C4'-P-C4' energy: -23.565
flat angles P-C4'-P energy: -18.253
tors. eta vs tors. theta energy: -29.830
Dist. restrs. and SS energy: 8.357 (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: 1
=====================================
Write number: 183
Temperature: 0.900000
Total energy: -545.759718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.759718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.418228 (E_RNA)
where:
Base-Base interactions energy: -386.431
where: short stacking energy: -155.278
Base-Backbone interact. energy: -0.001
local terms energy: -159.986044
where:
bonds (distance) C4'-P energy: -28.019
bonds (distance) P-C4' energy: -27.503
flat angles C4'-P-C4' energy: -29.304
flat angles P-C4'-P energy: -25.676
tors. eta vs tors. theta energy: -49.485
Dist. restrs. and SS energy: 0.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 183
Temperature: 0.950000
Total energy: -525.942450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.942450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.966114 (E_RNA)
where:
Base-Base interactions energy: -380.141
where: short stacking energy: -141.103
Base-Backbone interact. energy: -0.042
local terms energy: -145.783049
where:
bonds (distance) C4'-P energy: -26.140
bonds (distance) P-C4' energy: -23.688
flat angles C4'-P-C4' energy: -27.151
flat angles P-C4'-P energy: -22.731
tors. eta vs tors. theta energy: -46.074
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 183
Temperature: 1.000000
Total energy: -530.739939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.739939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.990015 (E_RNA)
where:
Base-Base interactions energy: -379.934
where: short stacking energy: -146.288
Base-Backbone interact. energy: -0.010
local terms energy: -151.045620
where:
bonds (distance) C4'-P energy: -30.099
bonds (distance) P-C4' energy: -24.008
flat angles C4'-P-C4' energy: -28.478
flat angles P-C4'-P energy: -22.695
tors. eta vs tors. theta energy: -45.766
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 183
Temperature: 1.050000
Total energy: -521.488803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.488803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.864158 (E_RNA)
where:
Base-Base interactions energy: -371.662
where: short stacking energy: -145.184
Base-Backbone interact. energy: -0.304
local terms energy: -150.898079
where:
bonds (distance) C4'-P energy: -24.284
bonds (distance) P-C4' energy: -24.739
flat angles C4'-P-C4' energy: -32.280
flat angles P-C4'-P energy: -22.685
tors. eta vs tors. theta energy: -46.911
Dist. restrs. and SS energy: 1.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 183
Temperature: 1.100000
Total energy: -514.209895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.209895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.790546 (E_RNA)
where:
Base-Base interactions energy: -365.508
where: short stacking energy: -146.356
Base-Backbone interact. energy: -0.002
local terms energy: -149.280114
where:
bonds (distance) C4'-P energy: -21.034
bonds (distance) P-C4' energy: -29.708
flat angles C4'-P-C4' energy: -31.132
flat angles P-C4'-P energy: -18.601
tors. eta vs tors. theta energy: -48.804
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: 6, replica: 10
=====================================
Write number: 183
Temperature: 1.150000
Total energy: -503.003849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.003849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.948785 (E_RNA)
where:
Base-Base interactions energy: -368.270
where: short stacking energy: -137.632
Base-Backbone interact. energy: -0.286
local terms energy: -135.678736
where:
bonds (distance) C4'-P energy: -20.544
bonds (distance) P-C4' energy: -23.581
flat angles C4'-P-C4' energy: -29.248
flat angles P-C4'-P energy: -19.246
tors. eta vs tors. theta energy: -43.060
Dist. restrs. and SS energy: 0.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 183
Temperature: 1.200000
Total energy: -493.567476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.567476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.834723 (E_RNA)
where:
Base-Base interactions energy: -357.340
where: short stacking energy: -134.262
Base-Backbone interact. energy: -0.103
local terms energy: -136.391673
where:
bonds (distance) C4'-P energy: -19.467
bonds (distance) P-C4' energy: -20.561
flat angles C4'-P-C4' energy: -29.571
flat angles P-C4'-P energy: -22.246
tors. eta vs tors. theta energy: -44.546
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 183
Temperature: 1.250000
Total energy: -441.318838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.318838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.458902 (E_RNA)
where:
Base-Base interactions energy: -319.347
where: short stacking energy: -113.842
Base-Backbone interact. energy: -1.414
local terms energy: -122.904215
where:
bonds (distance) C4'-P energy: -18.410
bonds (distance) P-C4' energy: -21.759
flat angles C4'-P-C4' energy: -28.108
flat angles P-C4'-P energy: -22.026
tors. eta vs tors. theta energy: -32.601
Dist. restrs. and SS energy: 1.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.207 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 183
Temperature: 1.300000
Total energy: -484.978352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.978352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.463911 (E_RNA)
where:
Base-Base interactions energy: -350.021
where: short stacking energy: -132.064
Base-Backbone interact. energy: -0.162
local terms energy: -135.280300
where:
bonds (distance) C4'-P energy: -21.598
bonds (distance) P-C4' energy: -19.537
flat angles C4'-P-C4' energy: -31.190
flat angles P-C4'-P energy: -17.241
tors. eta vs tors. theta energy: -45.714
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 183
Temperature: 1.350000
Total energy: -406.507406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.507406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.134243 (E_RNA)
where:
Base-Base interactions energy: -288.418
where: short stacking energy: -94.050
Base-Backbone interact. energy: 0.582
local terms energy: -121.298145
where:
bonds (distance) C4'-P energy: -18.052
bonds (distance) P-C4' energy: -31.019
flat angles C4'-P-C4' energy: -17.994
flat angles P-C4'-P energy: -21.785
tors. eta vs tors. theta energy: -32.448
Dist. restrs. and SS energy: 2.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 184
Temperature: 0.900000
Total energy: -554.647652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.647652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.264641 (E_RNA)
where:
Base-Base interactions energy: -388.777
where: short stacking energy: -155.682
Base-Backbone interact. energy: -0.001
local terms energy: -166.486145
where:
bonds (distance) C4'-P energy: -31.886
bonds (distance) P-C4' energy: -28.747
flat angles C4'-P-C4' energy: -33.462
flat angles P-C4'-P energy: -23.516
tors. eta vs tors. theta energy: -48.876
Dist. restrs. and SS energy: 0.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 184
Temperature: 0.950000
Total energy: -546.901110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.901110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.539045 (E_RNA)
where:
Base-Base interactions energy: -391.325
where: short stacking energy: -162.536
Base-Backbone interact. energy: -0.001
local terms energy: -156.212574
where:
bonds (distance) C4'-P energy: -23.004
bonds (distance) P-C4' energy: -24.930
flat angles C4'-P-C4' energy: -32.428
flat angles P-C4'-P energy: -23.923
tors. eta vs tors. theta energy: -51.927
Dist. restrs. and SS energy: 0.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 184
Temperature: 1.000000
Total energy: -537.584221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.584221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.762819 (E_RNA)
where:
Base-Base interactions energy: -380.867
where: short stacking energy: -153.060
Base-Backbone interact. energy: -0.063
local terms energy: -156.976911
where:
bonds (distance) C4'-P energy: -22.790
bonds (distance) P-C4' energy: -28.527
flat angles C4'-P-C4' energy: -33.041
flat angles P-C4'-P energy: -24.804
tors. eta vs tors. theta energy: -47.815
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 184
Temperature: 1.050000
Total energy: -532.322422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.322422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.477250 (E_RNA)
where:
Base-Base interactions energy: -377.712
where: short stacking energy: -144.665
Base-Backbone interact. energy: -0.001
local terms energy: -154.764842
where:
bonds (distance) C4'-P energy: -21.313
bonds (distance) P-C4' energy: -26.902
flat angles C4'-P-C4' energy: -32.177
flat angles P-C4'-P energy: -26.302
tors. eta vs tors. theta energy: -48.070
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 184
Temperature: 1.100000
Total energy: -519.839171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.839171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.005051 (E_RNA)
where:
Base-Base interactions energy: -366.153
where: short stacking energy: -138.944
Base-Backbone interact. energy: 0.615
local terms energy: -155.543761
where:
bonds (distance) C4'-P energy: -27.953
bonds (distance) P-C4' energy: -26.388
flat angles C4'-P-C4' energy: -31.719
flat angles P-C4'-P energy: -20.621
tors. eta vs tors. theta energy: -48.863
Dist. restrs. and SS energy: 1.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 184
Temperature: 1.150000
Total energy: -505.959993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.959993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.400754 (E_RNA)
where:
Base-Base interactions energy: -364.526
where: short stacking energy: -138.955
Base-Backbone interact. energy: -0.013
local terms energy: -141.861454
where:
bonds (distance) C4'-P energy: -23.610
bonds (distance) P-C4' energy: -25.792
flat angles C4'-P-C4' energy: -25.742
flat angles P-C4'-P energy: -20.493
tors. eta vs tors. theta energy: -46.225
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 184
Temperature: 1.200000
Total energy: -462.805066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.805066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.278772 (E_RNA)
where:
Base-Base interactions energy: -340.058
where: short stacking energy: -110.234
Base-Backbone interact. energy: 2.188
local terms energy: -126.121694
where:
bonds (distance) C4'-P energy: -21.606
bonds (distance) P-C4' energy: -29.115
flat angles C4'-P-C4' energy: -25.732
flat angles P-C4'-P energy: -12.112
tors. eta vs tors. theta energy: -37.558
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 184
Temperature: 1.250000
Total energy: -496.816542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.816542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.362231 (E_RNA)
where:
Base-Base interactions energy: -353.819
where: short stacking energy: -132.161
Base-Backbone interact. energy: -0.015
local terms energy: -143.528231
where:
bonds (distance) C4'-P energy: -16.500
bonds (distance) P-C4' energy: -29.682
flat angles C4'-P-C4' energy: -29.513
flat angles P-C4'-P energy: -20.347
tors. eta vs tors. theta energy: -47.487
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: 9, replica: 6
=====================================
Write number: 184
Temperature: 1.300000
Total energy: -477.010570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.010570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.318980 (E_RNA)
where:
Base-Base interactions energy: -345.464
where: short stacking energy: -137.456
Base-Backbone interact. energy: -0.245
local terms energy: -131.609803
where:
bonds (distance) C4'-P energy: -26.263
bonds (distance) P-C4' energy: -23.347
flat angles C4'-P-C4' energy: -23.878
flat angles P-C4'-P energy: -13.847
tors. eta vs tors. theta energy: -44.275
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: 10, replica: 2
=====================================
Write number: 184
Temperature: 1.350000
Total energy: -392.584937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.584937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.953246 (E_RNA)
where:
Base-Base interactions energy: -279.269
where: short stacking energy: -102.453
Base-Backbone interact. energy: 1.656
local terms energy: -120.340095
where:
bonds (distance) C4'-P energy: -22.386
bonds (distance) P-C4' energy: -25.537
flat angles C4'-P-C4' energy: -26.310
flat angles P-C4'-P energy: -15.510
tors. eta vs tors. theta energy: -30.598
Dist. restrs. and SS energy: 5.368 (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: 4
=====================================
Write number: 185
Temperature: 0.900000
Total energy: -558.028335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.028335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.378064 (E_RNA)
where:
Base-Base interactions energy: -396.174
where: short stacking energy: -159.968
Base-Backbone interact. energy: -0.206
local terms energy: -161.998157
where:
bonds (distance) C4'-P energy: -29.158
bonds (distance) P-C4' energy: -28.233
flat angles C4'-P-C4' energy: -30.481
flat angles P-C4'-P energy: -23.814
tors. eta vs tors. theta energy: -50.313
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 185
Temperature: 0.950000
Total energy: -534.247417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.247417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.594635 (E_RNA)
where:
Base-Base interactions energy: -393.016
where: short stacking energy: -140.026
Base-Backbone interact. energy: -0.005
local terms energy: -144.195179
where:
bonds (distance) C4'-P energy: -22.429
bonds (distance) P-C4' energy: -23.284
flat angles C4'-P-C4' energy: -26.487
flat angles P-C4'-P energy: -24.153
tors. eta vs tors. theta energy: -47.842
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.622 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 185
Temperature: 1.000000
Total energy: -530.843885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.843885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.936283 (E_RNA)
where:
Base-Base interactions energy: -373.321
where: short stacking energy: -144.539
Base-Backbone interact. energy: 0.044
local terms energy: -157.659683
where:
bonds (distance) C4'-P energy: -25.574
bonds (distance) P-C4' energy: -27.755
flat angles C4'-P-C4' energy: -30.578
flat angles P-C4'-P energy: -22.489
tors. eta vs tors. theta energy: -51.264
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 185
Temperature: 1.050000
Total energy: -536.983175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.983175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.100680 (E_RNA)
where:
Base-Base interactions energy: -383.433
where: short stacking energy: -148.399
Base-Backbone interact. energy: -0.001
local terms energy: -154.175238
where:
bonds (distance) C4'-P energy: -24.699
bonds (distance) P-C4' energy: -28.528
flat angles C4'-P-C4' energy: -29.450
flat angles P-C4'-P energy: -21.823
tors. eta vs tors. theta energy: -49.676
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 185
Temperature: 1.100000
Total energy: -526.575902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.575902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.647720 (E_RNA)
where:
Base-Base interactions energy: -368.681
where: short stacking energy: -143.094
Base-Backbone interact. energy: -0.001
local terms energy: -157.965344
where:
bonds (distance) C4'-P energy: -29.273
bonds (distance) P-C4' energy: -27.490
flat angles C4'-P-C4' energy: -34.658
flat angles P-C4'-P energy: -20.742
tors. eta vs tors. theta energy: -45.803
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 185
Temperature: 1.150000
Total energy: -505.161127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.161127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.553361 (E_RNA)
where:
Base-Base interactions energy: -357.711
where: short stacking energy: -139.067
Base-Backbone interact. energy: -0.286
local terms energy: -147.556254
where:
bonds (distance) C4'-P energy: -23.221
bonds (distance) P-C4' energy: -24.129
flat angles C4'-P-C4' energy: -30.863
flat angles P-C4'-P energy: -22.453
tors. eta vs tors. theta energy: -46.890
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: 7
=====================================
Write number: 185
Temperature: 1.200000
Total energy: -468.698976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.698976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.190160 (E_RNA)
where:
Base-Base interactions energy: -335.916
where: short stacking energy: -112.198
Base-Backbone interact. energy: -0.592
local terms energy: -132.682003
where:
bonds (distance) C4'-P energy: -24.484
bonds (distance) P-C4' energy: -29.792
flat angles C4'-P-C4' energy: -25.791
flat angles P-C4'-P energy: -21.643
tors. eta vs tors. theta energy: -30.972
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 185
Temperature: 1.250000
Total energy: -483.868375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.868375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.786523 (E_RNA)
where:
Base-Base interactions energy: -336.607
where: short stacking energy: -130.797
Base-Backbone interact. energy: -0.012
local terms energy: -148.167823
where:
bonds (distance) C4'-P energy: -20.787
bonds (distance) P-C4' energy: -31.101
flat angles C4'-P-C4' energy: -34.066
flat angles P-C4'-P energy: -18.979
tors. eta vs tors. theta energy: -43.235
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: 9, replica: 3
=====================================
Write number: 185
Temperature: 1.300000
Total energy: -477.882769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.882769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.940008 (E_RNA)
where:
Base-Base interactions energy: -343.011
where: short stacking energy: -123.879
Base-Backbone interact. energy: -0.266
local terms energy: -135.662456
where:
bonds (distance) C4'-P energy: -26.186
bonds (distance) P-C4' energy: -24.432
flat angles C4'-P-C4' energy: -26.021
flat angles P-C4'-P energy: -15.177
tors. eta vs tors. theta energy: -43.847
Dist. restrs. and SS energy: 1.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 185
Temperature: 1.350000
Total energy: -375.150992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.150992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.947068 (E_RNA)
where:
Base-Base interactions energy: -264.138
where: short stacking energy: -98.991
Base-Backbone interact. energy: -0.131
local terms energy: -112.678234
where:
bonds (distance) C4'-P energy: -19.737
bonds (distance) P-C4' energy: -28.654
flat angles C4'-P-C4' energy: -26.521
flat angles P-C4'-P energy: -10.371
tors. eta vs tors. theta energy: -27.395
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: 1, replica: 1
=====================================
Write number: 186
Temperature: 0.900000
Total energy: -542.040985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.040985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.250771 (E_RNA)
where:
Base-Base interactions energy: -384.610
where: short stacking energy: -153.922
Base-Backbone interact. energy: -0.005
local terms energy: -160.215334
where:
bonds (distance) C4'-P energy: -31.237
bonds (distance) P-C4' energy: -29.409
flat angles C4'-P-C4' energy: -32.146
flat angles P-C4'-P energy: -19.775
tors. eta vs tors. theta energy: -47.649
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.580 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 186
Temperature: 0.950000
Total energy: -545.084627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.084627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.462247 (E_RNA)
where:
Base-Base interactions energy: -390.996
where: short stacking energy: -156.492
Base-Backbone interact. energy: -0.003
local terms energy: -154.463156
where:
bonds (distance) C4'-P energy: -24.678
bonds (distance) P-C4' energy: -25.008
flat angles C4'-P-C4' energy: -30.763
flat angles P-C4'-P energy: -23.173
tors. eta vs tors. theta energy: -50.841
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 186
Temperature: 1.000000
Total energy: -529.817975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.817975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.007832 (E_RNA)
where:
Base-Base interactions energy: -368.511
where: short stacking energy: -146.231
Base-Backbone interact. energy: -0.044
local terms energy: -161.452859
where:
bonds (distance) C4'-P energy: -26.563
bonds (distance) P-C4' energy: -28.981
flat angles C4'-P-C4' energy: -32.348
flat angles P-C4'-P energy: -25.528
tors. eta vs tors. theta energy: -48.032
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 186
Temperature: 1.050000
Total energy: -521.343437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.343437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.553358 (E_RNA)
where:
Base-Base interactions energy: -379.973
where: short stacking energy: -139.779
Base-Backbone interact. energy: -0.004
local terms energy: -141.576506
where:
bonds (distance) C4'-P energy: -21.971
bonds (distance) P-C4' energy: -33.621
flat angles C4'-P-C4' energy: -24.356
flat angles P-C4'-P energy: -16.839
tors. eta vs tors. theta energy: -44.789
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 186
Temperature: 1.100000
Total energy: -510.278489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.278489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.630875 (E_RNA)
where:
Base-Base interactions energy: -362.285
where: short stacking energy: -140.822
Base-Backbone interact. energy: -0.103
local terms energy: -148.243274
where:
bonds (distance) C4'-P energy: -22.074
bonds (distance) P-C4' energy: -21.275
flat angles C4'-P-C4' energy: -33.355
flat angles P-C4'-P energy: -24.079
tors. eta vs tors. theta energy: -47.459
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 186
Temperature: 1.150000
Total energy: -502.788968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.788968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.324863 (E_RNA)
where:
Base-Base interactions energy: -360.525
where: short stacking energy: -143.262
Base-Backbone interact. energy: -0.021
local terms energy: -143.963709
where:
bonds (distance) C4'-P energy: -23.307
bonds (distance) P-C4' energy: -24.655
flat angles C4'-P-C4' energy: -26.652
flat angles P-C4'-P energy: -22.878
tors. eta vs tors. theta energy: -46.472
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.185 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 186
Temperature: 1.200000
Total energy: -500.587677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.587677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.892272 (E_RNA)
where:
Base-Base interactions energy: -367.406
where: short stacking energy: -145.125
Base-Backbone interact. energy: -0.243
local terms energy: -133.243140
where:
bonds (distance) C4'-P energy: -26.412
bonds (distance) P-C4' energy: -18.863
flat angles C4'-P-C4' energy: -27.101
flat angles P-C4'-P energy: -14.087
tors. eta vs tors. theta energy: -46.780
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 186
Temperature: 1.250000
Total energy: -454.086757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.086757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.813638 (E_RNA)
where:
Base-Base interactions energy: -320.346
where: short stacking energy: -111.283
Base-Backbone interact. energy: -0.028
local terms energy: -134.722291
where:
bonds (distance) C4'-P energy: -23.349
bonds (distance) P-C4' energy: -22.793
flat angles C4'-P-C4' energy: -29.449
flat angles P-C4'-P energy: -21.934
tors. eta vs tors. theta energy: -37.197
Dist. restrs. and SS energy: 0.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 186
Temperature: 1.300000
Total energy: -481.248729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.248729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.829796 (E_RNA)
where:
Base-Base interactions energy: -344.262
where: short stacking energy: -135.307
Base-Backbone interact. energy: -0.084
local terms energy: -137.483023
where:
bonds (distance) C4'-P energy: -21.466
bonds (distance) P-C4' energy: -28.188
flat angles C4'-P-C4' energy: -26.075
flat angles P-C4'-P energy: -18.569
tors. eta vs tors. theta energy: -43.186
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: 10, replica: 2
=====================================
Write number: 186
Temperature: 1.350000
Total energy: -426.881801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.881801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.317114 (E_RNA)
where:
Base-Base interactions energy: -305.537
where: short stacking energy: -114.922
Base-Backbone interact. energy: -0.069
local terms energy: -125.711370
where:
bonds (distance) C4'-P energy: -22.606
bonds (distance) P-C4' energy: -20.767
flat angles C4'-P-C4' energy: -29.280
flat angles P-C4'-P energy: -18.628
tors. eta vs tors. theta energy: -34.430
Dist. restrs. and SS energy: 4.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 187
Temperature: 0.900000
Total energy: -550.407134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.407134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.692465 (E_RNA)
where:
Base-Base interactions energy: -385.644
where: short stacking energy: -151.627
Base-Backbone interact. energy: -0.025
local terms energy: -168.997161
where:
bonds (distance) C4'-P energy: -28.282
bonds (distance) P-C4' energy: -32.058
flat angles C4'-P-C4' energy: -33.521
flat angles P-C4'-P energy: -26.316
tors. eta vs tors. theta energy: -48.820
Dist. restrs. and SS energy: 1.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.974 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 187
Temperature: 0.950000
Total energy: -536.479063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.479063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.626429 (E_RNA)
where:
Base-Base interactions energy: -382.225
where: short stacking energy: -146.295
Base-Backbone interact. energy: -0.023
local terms energy: -154.378205
where:
bonds (distance) C4'-P energy: -17.102
bonds (distance) P-C4' energy: -30.631
flat angles C4'-P-C4' energy: -33.968
flat angles P-C4'-P energy: -22.709
tors. eta vs tors. theta energy: -49.969
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 187
Temperature: 1.000000
Total energy: -526.118567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.118567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.257717 (E_RNA)
where:
Base-Base interactions energy: -381.519
where: short stacking energy: -152.103
Base-Backbone interact. energy: -0.003
local terms energy: -144.735345
where:
bonds (distance) C4'-P energy: -20.429
bonds (distance) P-C4' energy: -27.855
flat angles C4'-P-C4' energy: -28.940
flat angles P-C4'-P energy: -22.405
tors. eta vs tors. theta energy: -45.107
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 187
Temperature: 1.050000
Total energy: -523.299145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.299145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.870987 (E_RNA)
where:
Base-Base interactions energy: -380.941
where: short stacking energy: -146.679
Base-Backbone interact. energy: -0.001
local terms energy: -143.284685
where:
bonds (distance) C4'-P energy: -28.586
bonds (distance) P-C4' energy: -27.046
flat angles C4'-P-C4' energy: -25.541
flat angles P-C4'-P energy: -17.326
tors. eta vs tors. theta energy: -44.785
Dist. restrs. and SS energy: 0.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 187
Temperature: 1.100000
Total energy: -507.446476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.446476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.977839 (E_RNA)
where:
Base-Base interactions energy: -374.704
where: short stacking energy: -152.840
Base-Backbone interact. energy: -0.058
local terms energy: -134.562021
where:
bonds (distance) C4'-P energy: -20.644
bonds (distance) P-C4' energy: -20.089
flat angles C4'-P-C4' energy: -27.481
flat angles P-C4'-P energy: -20.064
tors. eta vs tors. theta energy: -46.284
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.346 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 187
Temperature: 1.150000
Total energy: -515.915757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.915757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.290352 (E_RNA)
where:
Base-Base interactions energy: -368.103
where: short stacking energy: -141.193
Base-Backbone interact. energy: -0.160
local terms energy: -148.027693
where:
bonds (distance) C4'-P energy: -23.642
bonds (distance) P-C4' energy: -22.135
flat angles C4'-P-C4' energy: -32.662
flat angles P-C4'-P energy: -21.692
tors. eta vs tors. theta energy: -47.896
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 187
Temperature: 1.200000
Total energy: -491.708809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.708809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.091816 (E_RNA)
where:
Base-Base interactions energy: -356.674
where: short stacking energy: -130.572
Base-Backbone interact. energy: -0.142
local terms energy: -135.275516
where:
bonds (distance) C4'-P energy: -11.475
bonds (distance) P-C4' energy: -27.791
flat angles C4'-P-C4' energy: -29.838
flat angles P-C4'-P energy: -22.117
tors. eta vs tors. theta energy: -44.055
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 187
Temperature: 1.250000
Total energy: -505.250931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.250931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.544729 (E_RNA)
where:
Base-Base interactions energy: -355.216
where: short stacking energy: -137.039
Base-Backbone interact. energy: -0.213
local terms energy: -150.889770
where:
bonds (distance) C4'-P energy: -24.885
bonds (distance) P-C4' energy: -25.396
flat angles C4'-P-C4' energy: -31.273
flat angles P-C4'-P energy: -21.206
tors. eta vs tors. theta energy: -48.130
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 187
Temperature: 1.300000
Total energy: -422.187801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.187801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.949513 (E_RNA)
where:
Base-Base interactions energy: -300.978
where: short stacking energy: -98.168
Base-Backbone interact. energy: -1.583
local terms energy: -121.585238
where:
bonds (distance) C4'-P energy: -18.740
bonds (distance) P-C4' energy: -31.579
flat angles C4'-P-C4' energy: -21.147
flat angles P-C4'-P energy: -16.650
tors. eta vs tors. theta energy: -33.470
Dist. restrs. and SS energy: 1.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 187
Temperature: 1.350000
Total energy: -407.556959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.556959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.590878 (E_RNA)
where:
Base-Base interactions energy: -298.647
where: short stacking energy: -116.246
Base-Backbone interact. energy: 0.512
local terms energy: -112.455996
where:
bonds (distance) C4'-P energy: -18.970
bonds (distance) P-C4' energy: -30.080
flat angles C4'-P-C4' energy: -21.525
flat angles P-C4'-P energy: -9.348
tors. eta vs tors. theta energy: -32.533
Dist. restrs. and SS energy: 3.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 188
Temperature: 0.900000
Total energy: -541.794181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.794181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.991775 (E_RNA)
where:
Base-Base interactions energy: -382.418
where: short stacking energy: -150.268
Base-Backbone interact. energy: -0.006
local terms energy: -160.567971
where:
bonds (distance) C4'-P energy: -30.772
bonds (distance) P-C4' energy: -28.329
flat angles C4'-P-C4' energy: -31.252
flat angles P-C4'-P energy: -23.775
tors. eta vs tors. theta energy: -46.439
Dist. restrs. and SS energy: 1.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 188
Temperature: 0.950000
Total energy: -540.245885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.245885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.486789 (E_RNA)
where:
Base-Base interactions energy: -377.343
where: short stacking energy: -144.805
Base-Backbone interact. energy: -0.001
local terms energy: -163.141993
where:
bonds (distance) C4'-P energy: -31.616
bonds (distance) P-C4' energy: -30.194
flat angles C4'-P-C4' energy: -30.592
flat angles P-C4'-P energy: -22.970
tors. eta vs tors. theta energy: -47.770
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 188
Temperature: 1.000000
Total energy: -529.536161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.536161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.866892 (E_RNA)
where:
Base-Base interactions energy: -377.877
where: short stacking energy: -147.220
Base-Backbone interact. energy: -0.006
local terms energy: -151.983861
where:
bonds (distance) C4'-P energy: -25.688
bonds (distance) P-C4' energy: -25.792
flat angles C4'-P-C4' energy: -31.165
flat angles P-C4'-P energy: -22.105
tors. eta vs tors. theta energy: -47.234
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 188
Temperature: 1.050000
Total energy: -523.101888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.101888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.752619 (E_RNA)
where:
Base-Base interactions energy: -378.685
where: short stacking energy: -153.010
Base-Backbone interact. energy: -0.003
local terms energy: -147.061112
where:
bonds (distance) C4'-P energy: -23.255
bonds (distance) P-C4' energy: -24.480
flat angles C4'-P-C4' energy: -29.102
flat angles P-C4'-P energy: -24.789
tors. eta vs tors. theta energy: -45.435
Dist. restrs. and SS energy: 0.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.996 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 188
Temperature: 1.100000
Total energy: -515.628988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.628988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.224361 (E_RNA)
where:
Base-Base interactions energy: -359.069
where: short stacking energy: -139.864
Base-Backbone interact. energy: -0.035
local terms energy: -157.120009
where:
bonds (distance) C4'-P energy: -29.725
bonds (distance) P-C4' energy: -30.554
flat angles C4'-P-C4' energy: -31.372
flat angles P-C4'-P energy: -19.501
tors. eta vs tors. theta energy: -45.968
Dist. restrs. and SS energy: 0.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 188
Temperature: 1.150000
Total energy: -505.101109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.101109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.626913 (E_RNA)
where:
Base-Base interactions energy: -357.790
where: short stacking energy: -139.924
Base-Backbone interact. energy: -0.319
local terms energy: -147.775672
where:
bonds (distance) C4'-P energy: -26.328
bonds (distance) P-C4' energy: -28.156
flat angles C4'-P-C4' energy: -27.366
flat angles P-C4'-P energy: -21.519
tors. eta vs tors. theta energy: -44.407
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 188
Temperature: 1.200000
Total energy: -497.154151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.154151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.443930 (E_RNA)
where:
Base-Base interactions energy: -353.559
where: short stacking energy: -143.197
Base-Backbone interact. energy: -0.431
local terms energy: -144.022411
where:
bonds (distance) C4'-P energy: -25.955
bonds (distance) P-C4' energy: -29.473
flat angles C4'-P-C4' energy: -26.808
flat angles P-C4'-P energy: -18.830
tors. eta vs tors. theta energy: -42.957
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 188
Temperature: 1.250000
Total energy: -488.677940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.677940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.349292 (E_RNA)
where:
Base-Base interactions energy: -356.463
where: short stacking energy: -138.057
Base-Backbone interact. energy: -0.033
local terms energy: -132.853475
where:
bonds (distance) C4'-P energy: -22.211
bonds (distance) P-C4' energy: -21.472
flat angles C4'-P-C4' energy: -23.677
flat angles P-C4'-P energy: -16.773
tors. eta vs tors. theta energy: -48.722
Dist. restrs. and SS energy: 0.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 188
Temperature: 1.300000
Total energy: -425.479314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.479314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.624899 (E_RNA)
where:
Base-Base interactions energy: -304.389
where: short stacking energy: -106.905
Base-Backbone interact. energy: -0.956
local terms energy: -124.280174
where:
bonds (distance) C4'-P energy: -19.849
bonds (distance) P-C4' energy: -26.517
flat angles C4'-P-C4' energy: -27.310
flat angles P-C4'-P energy: -15.195
tors. eta vs tors. theta energy: -35.408
Dist. restrs. and SS energy: 4.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 188
Temperature: 1.350000
Total energy: -400.217430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.217430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.298288 (E_RNA)
where:
Base-Base interactions energy: -282.289
where: short stacking energy: -107.045
Base-Backbone interact. energy: -1.148
local terms energy: -121.861144
where:
bonds (distance) C4'-P energy: -9.429
bonds (distance) P-C4' energy: -26.255
flat angles C4'-P-C4' energy: -29.313
flat angles P-C4'-P energy: -21.303
tors. eta vs tors. theta energy: -35.562
Dist. restrs. and SS energy: 5.081 (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: 189
Temperature: 0.900000
Total energy: -546.585424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.585424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.902053 (E_RNA)
where:
Base-Base interactions energy: -390.033
where: short stacking energy: -153.306
Base-Backbone interact. energy: -0.008
local terms energy: -157.709747
where:
bonds (distance) C4'-P energy: -24.281
bonds (distance) P-C4' energy: -28.397
flat angles C4'-P-C4' energy: -31.419
flat angles P-C4'-P energy: -23.513
tors. eta vs tors. theta energy: -50.099
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.849 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 189
Temperature: 0.950000
Total energy: -537.902957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.902957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.539580 (E_RNA)
where:
Base-Base interactions energy: -383.280
where: short stacking energy: -152.729
Base-Backbone interact. energy: -0.008
local terms energy: -155.297579
where:
bonds (distance) C4'-P energy: -24.576
bonds (distance) P-C4' energy: -28.131
flat angles C4'-P-C4' energy: -31.246
flat angles P-C4'-P energy: -22.190
tors. eta vs tors. theta energy: -49.155
Dist. restrs. and SS energy: 0.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 189
Temperature: 1.000000
Total energy: -531.882194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.882194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.160514 (E_RNA)
where:
Base-Base interactions energy: -370.717
where: short stacking energy: -139.744
Base-Backbone interact. energy: -0.370
local terms energy: -161.073714
where:
bonds (distance) C4'-P energy: -27.005
bonds (distance) P-C4' energy: -26.523
flat angles C4'-P-C4' energy: -33.409
flat angles P-C4'-P energy: -23.038
tors. eta vs tors. theta energy: -51.099
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 189
Temperature: 1.050000
Total energy: -515.997156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.997156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.552147 (E_RNA)
where:
Base-Base interactions energy: -372.025
where: short stacking energy: -146.647
Base-Backbone interact. energy: 2.076
local terms energy: -146.602806
where:
bonds (distance) C4'-P energy: -23.030
bonds (distance) P-C4' energy: -27.871
flat angles C4'-P-C4' energy: -27.958
flat angles P-C4'-P energy: -20.491
tors. eta vs tors. theta energy: -47.253
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: 5, replica: 10
=====================================
Write number: 189
Temperature: 1.100000
Total energy: -526.645322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.645322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.942424 (E_RNA)
where:
Base-Base interactions energy: -376.766
where: short stacking energy: -145.500
Base-Backbone interact. energy: -0.001
local terms energy: -150.175764
where:
bonds (distance) C4'-P energy: -25.597
bonds (distance) P-C4' energy: -23.147
flat angles C4'-P-C4' energy: -33.994
flat angles P-C4'-P energy: -19.134
tors. eta vs tors. theta energy: -48.303
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 189
Temperature: 1.150000
Total energy: -510.080573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.080573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.104997 (E_RNA)
where:
Base-Base interactions energy: -368.335
where: short stacking energy: -141.037
Base-Backbone interact. energy: -0.124
local terms energy: -142.646219
where:
bonds (distance) C4'-P energy: -18.846
bonds (distance) P-C4' energy: -25.195
flat angles C4'-P-C4' energy: -30.549
flat angles P-C4'-P energy: -19.626
tors. eta vs tors. theta energy: -48.430
Dist. restrs. and SS energy: 1.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 189
Temperature: 1.200000
Total energy: -491.060136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.060136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.674699 (E_RNA)
where:
Base-Base interactions energy: -351.235
where: short stacking energy: -139.013
Base-Backbone interact. energy: 0.713
local terms energy: -141.152637
where:
bonds (distance) C4'-P energy: -29.167
bonds (distance) P-C4' energy: -22.629
flat angles C4'-P-C4' energy: -25.203
flat angles P-C4'-P energy: -18.789
tors. eta vs tors. theta energy: -45.365
Dist. restrs. and SS energy: 0.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 189
Temperature: 1.250000
Total energy: -490.348581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.348581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.068916 (E_RNA)
where:
Base-Base interactions energy: -351.789
where: short stacking energy: -130.915
Base-Backbone interact. energy: -0.012
local terms energy: -139.267785
where:
bonds (distance) C4'-P energy: -19.926
bonds (distance) P-C4' energy: -24.752
flat angles C4'-P-C4' energy: -26.117
flat angles P-C4'-P energy: -22.832
tors. eta vs tors. theta energy: -45.642
Dist. restrs. and SS energy: 0.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 189
Temperature: 1.300000
Total energy: -420.703508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.703508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.694737 (E_RNA)
where:
Base-Base interactions energy: -286.996
where: short stacking energy: -100.006
Base-Backbone interact. energy: -0.001
local terms energy: -135.697405
where:
bonds (distance) C4'-P energy: -23.839
bonds (distance) P-C4' energy: -23.147
flat angles C4'-P-C4' energy: -30.946
flat angles P-C4'-P energy: -24.183
tors. eta vs tors. theta energy: -33.583
Dist. restrs. and SS energy: 1.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 189
Temperature: 1.350000
Total energy: -415.062327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.062327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.269394 (E_RNA)
where:
Base-Base interactions energy: -290.183
where: short stacking energy: -107.659
Base-Backbone interact. energy: -0.661
local terms energy: -127.129648
where:
bonds (distance) C4'-P energy: -24.751
bonds (distance) P-C4' energy: -26.226
flat angles C4'-P-C4' energy: -27.433
flat angles P-C4'-P energy: -18.400
tors. eta vs tors. theta energy: -30.320
Dist. restrs. and SS energy: 1.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.704 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 190
Temperature: 0.900000
Total energy: -546.135637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.135637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.384064 (E_RNA)
where:
Base-Base interactions energy: -382.383
where: short stacking energy: -155.585
Base-Backbone interact. energy: -0.289
local terms energy: -164.143697
where:
bonds (distance) C4'-P energy: -29.945
bonds (distance) P-C4' energy: -24.733
flat angles C4'-P-C4' energy: -34.539
flat angles P-C4'-P energy: -26.779
tors. eta vs tors. theta energy: -48.148
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 190
Temperature: 0.950000
Total energy: -542.704022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.704022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.528695 (E_RNA)
where:
Base-Base interactions energy: -387.768
where: short stacking energy: -149.578
Base-Backbone interact. energy: -0.168
local terms energy: -155.981165
where:
bonds (distance) C4'-P energy: -20.122
bonds (distance) P-C4' energy: -29.152
flat angles C4'-P-C4' energy: -30.755
flat angles P-C4'-P energy: -25.108
tors. eta vs tors. theta energy: -50.844
Dist. restrs. and SS energy: 0.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 190
Temperature: 1.000000
Total energy: -525.072032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.072032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.420469 (E_RNA)
where:
Base-Base interactions energy: -375.752
where: short stacking energy: -143.215
Base-Backbone interact. energy: -0.171
local terms energy: -149.497908
where:
bonds (distance) C4'-P energy: -22.688
bonds (distance) P-C4' energy: -30.936
flat angles C4'-P-C4' energy: -29.468
flat angles P-C4'-P energy: -17.711
tors. eta vs tors. theta energy: -48.696
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: 4, replica: 8
=====================================
Write number: 190
Temperature: 1.050000
Total energy: -512.913845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.913845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.344437 (E_RNA)
where:
Base-Base interactions energy: -371.320
where: short stacking energy: -147.093
Base-Backbone interact. energy: -0.284
local terms energy: -142.674263
where:
bonds (distance) C4'-P energy: -25.399
bonds (distance) P-C4' energy: -20.532
flat angles C4'-P-C4' energy: -31.812
flat angles P-C4'-P energy: -22.273
tors. eta vs tors. theta energy: -42.658
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.934 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 190
Temperature: 1.100000
Total energy: -523.985315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.985315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.042239 (E_RNA)
where:
Base-Base interactions energy: -373.167
where: short stacking energy: -140.879
Base-Backbone interact. energy: -0.007
local terms energy: -150.868108
where:
bonds (distance) C4'-P energy: -27.933
bonds (distance) P-C4' energy: -24.423
flat angles C4'-P-C4' energy: -32.690
flat angles P-C4'-P energy: -18.720
tors. eta vs tors. theta energy: -47.103
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 190
Temperature: 1.150000
Total energy: -518.695821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.695821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.844780 (E_RNA)
where:
Base-Base interactions energy: -369.440
where: short stacking energy: -142.150
Base-Backbone interact. energy: -0.003
local terms energy: -149.401941
where:
bonds (distance) C4'-P energy: -24.405
bonds (distance) P-C4' energy: -25.932
flat angles C4'-P-C4' energy: -32.031
flat angles P-C4'-P energy: -19.330
tors. eta vs tors. theta energy: -47.704
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 190
Temperature: 1.200000
Total energy: -507.597822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.597822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.993376 (E_RNA)
where:
Base-Base interactions energy: -364.166
where: short stacking energy: -140.255
Base-Backbone interact. energy: -0.011
local terms energy: -143.815742
where:
bonds (distance) C4'-P energy: -22.372
bonds (distance) P-C4' energy: -28.562
flat angles C4'-P-C4' energy: -30.393
flat angles P-C4'-P energy: -17.407
tors. eta vs tors. theta energy: -45.081
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 190
Temperature: 1.250000
Total energy: -482.908722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.908722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.283742 (E_RNA)
where:
Base-Base interactions energy: -355.949
where: short stacking energy: -139.951
Base-Backbone interact. energy: -0.110
local terms energy: -127.224534
where:
bonds (distance) C4'-P energy: -25.348
bonds (distance) P-C4' energy: -22.309
flat angles C4'-P-C4' energy: -20.606
flat angles P-C4'-P energy: -18.461
tors. eta vs tors. theta energy: -40.501
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 190
Temperature: 1.300000
Total energy: -416.251231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.251231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.059776 (E_RNA)
where:
Base-Base interactions energy: -301.482
where: short stacking energy: -114.881
Base-Backbone interact. energy: 1.178
local terms energy: -122.974711
where:
bonds (distance) C4'-P energy: -18.600
bonds (distance) P-C4' energy: -26.882
flat angles C4'-P-C4' energy: -26.603
flat angles P-C4'-P energy: -18.502
tors. eta vs tors. theta energy: -32.387
Dist. restrs. and SS energy: 4.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.218 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 190
Temperature: 1.350000
Total energy: -422.364809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.364809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.674290 (E_RNA)
where:
Base-Base interactions energy: -313.189
where: short stacking energy: -118.952
Base-Backbone interact. energy: 0.574
local terms energy: -112.059738
where:
bonds (distance) C4'-P energy: -12.379
bonds (distance) P-C4' energy: -20.861
flat angles C4'-P-C4' energy: -27.959
flat angles P-C4'-P energy: -16.822
tors. eta vs tors. theta energy: -34.038
Dist. restrs. and SS energy: 2.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 191
Temperature: 0.900000
Total energy: -557.683225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.683225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.257332 (E_RNA)
where:
Base-Base interactions energy: -389.088
where: short stacking energy: -151.901
Base-Backbone interact. energy: -0.002
local terms energy: -170.238782
where:
bonds (distance) C4'-P energy: -30.859
bonds (distance) P-C4' energy: -30.740
flat angles C4'-P-C4' energy: -30.546
flat angles P-C4'-P energy: -27.567
tors. eta vs tors. theta energy: -50.527
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.072 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 191
Temperature: 0.950000
Total energy: -540.142828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.142828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.212957 (E_RNA)
where:
Base-Base interactions energy: -378.877
where: short stacking energy: -147.095
Base-Backbone interact. energy: 0.525
local terms energy: -162.027346
where:
bonds (distance) C4'-P energy: -29.622
bonds (distance) P-C4' energy: -27.588
flat angles C4'-P-C4' energy: -31.140
flat angles P-C4'-P energy: -23.231
tors. eta vs tors. theta energy: -50.446
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 191
Temperature: 1.000000
Total energy: -525.526897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.526897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.380717 (E_RNA)
where:
Base-Base interactions energy: -381.839
where: short stacking energy: -151.378
Base-Backbone interact. energy: -0.005
local terms energy: -144.536856
where:
bonds (distance) C4'-P energy: -15.630
bonds (distance) P-C4' energy: -30.525
flat angles C4'-P-C4' energy: -32.311
flat angles P-C4'-P energy: -19.099
tors. eta vs tors. theta energy: -46.971
Dist. restrs. and SS energy: 0.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 191
Temperature: 1.050000
Total energy: -523.757999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.757999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.287018 (E_RNA)
where:
Base-Base interactions energy: -371.443
where: short stacking energy: -142.554
Base-Backbone interact. energy: -0.002
local terms energy: -152.841526
where:
bonds (distance) C4'-P energy: -28.110
bonds (distance) P-C4' energy: -24.758
flat angles C4'-P-C4' energy: -28.582
flat angles P-C4'-P energy: -26.111
tors. eta vs tors. theta energy: -45.280
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 191
Temperature: 1.100000
Total energy: -513.445179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.445179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.944950 (E_RNA)
where:
Base-Base interactions energy: -371.327
where: short stacking energy: -143.433
Base-Backbone interact. energy: -0.008
local terms energy: -143.660276
where:
bonds (distance) C4'-P energy: -21.319
bonds (distance) P-C4' energy: -21.062
flat angles C4'-P-C4' energy: -31.905
flat angles P-C4'-P energy: -21.586
tors. eta vs tors. theta energy: -47.789
Dist. restrs. and SS energy: 0.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.050 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 191
Temperature: 1.150000
Total energy: -503.428203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.428203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.603549 (E_RNA)
where:
Base-Base interactions energy: -366.945
where: short stacking energy: -145.586
Base-Backbone interact. energy: -0.021
local terms energy: -137.364906
where:
bonds (distance) C4'-P energy: -23.681
bonds (distance) P-C4' energy: -22.461
flat angles C4'-P-C4' energy: -28.994
flat angles P-C4'-P energy: -16.233
tors. eta vs tors. theta energy: -45.997
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 191
Temperature: 1.200000
Total energy: -498.244048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.244048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.775997 (E_RNA)
where:
Base-Base interactions energy: -344.477
where: short stacking energy: -136.018
Base-Backbone interact. energy: -0.002
local terms energy: -154.300764
where:
bonds (distance) C4'-P energy: -27.853
bonds (distance) P-C4' energy: -28.613
flat angles C4'-P-C4' energy: -31.877
flat angles P-C4'-P energy: -20.728
tors. eta vs tors. theta energy: -45.230
Dist. restrs. and SS energy: 0.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 191
Temperature: 1.250000
Total energy: -502.559982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.559982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.696483 (E_RNA)
where:
Base-Base interactions energy: -366.456
where: short stacking energy: -139.032
Base-Backbone interact. energy: -0.602
local terms energy: -135.637952
where:
bonds (distance) C4'-P energy: -20.753
bonds (distance) P-C4' energy: -27.383
flat angles C4'-P-C4' energy: -26.592
flat angles P-C4'-P energy: -15.958
tors. eta vs tors. theta energy: -44.952
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: 9, replica: 2
=====================================
Write number: 191
Temperature: 1.300000
Total energy: -412.643798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.643798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.768851 (E_RNA)
where:
Base-Base interactions energy: -295.433
where: short stacking energy: -116.482
Base-Backbone interact. energy: -1.391
local terms energy: -121.613982
where:
bonds (distance) C4'-P energy: -25.377
bonds (distance) P-C4' energy: -20.214
flat angles C4'-P-C4' energy: -21.233
flat angles P-C4'-P energy: -16.698
tors. eta vs tors. theta energy: -38.093
Dist. restrs. and SS energy: 5.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 191
Temperature: 1.350000
Total energy: -407.071745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.071745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.893072 (E_RNA)
where:
Base-Base interactions energy: -309.538
where: short stacking energy: -118.901
Base-Backbone interact. energy: 1.397
local terms energy: -99.751788
where:
bonds (distance) C4'-P energy: -20.512
bonds (distance) P-C4' energy: -16.208
flat angles C4'-P-C4' energy: -22.217
flat angles P-C4'-P energy: -11.716
tors. eta vs tors. theta energy: -29.099
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: 1, replica: 9
=====================================
Write number: 192
Temperature: 0.900000
Total energy: -541.352977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.352977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.545945 (E_RNA)
where:
Base-Base interactions energy: -386.134
where: short stacking energy: -153.157
Base-Backbone interact. energy: -0.079
local terms energy: -155.332785
where:
bonds (distance) C4'-P energy: -23.548
bonds (distance) P-C4' energy: -29.516
flat angles C4'-P-C4' energy: -31.048
flat angles P-C4'-P energy: -24.381
tors. eta vs tors. theta energy: -46.840
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 192
Temperature: 0.950000
Total energy: -541.126909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.126909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.148772 (E_RNA)
where:
Base-Base interactions energy: -385.537
where: short stacking energy: -150.728
Base-Backbone interact. energy: -0.044
local terms energy: -157.545679
where:
bonds (distance) C4'-P energy: -25.892
bonds (distance) P-C4' energy: -30.763
flat angles C4'-P-C4' energy: -31.137
flat angles P-C4'-P energy: -22.385
tors. eta vs tors. theta energy: -47.369
Dist. restrs. and SS energy: 1.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.978 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 192
Temperature: 1.000000
Total energy: -534.537777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.537777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.525337 (E_RNA)
where:
Base-Base interactions energy: -382.177
where: short stacking energy: -155.102
Base-Backbone interact. energy: -0.001
local terms energy: -153.347571
where:
bonds (distance) C4'-P energy: -25.105
bonds (distance) P-C4' energy: -27.851
flat angles C4'-P-C4' energy: -29.379
flat angles P-C4'-P energy: -23.002
tors. eta vs tors. theta energy: -48.011
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: 4, replica: 3
=====================================
Write number: 192
Temperature: 1.050000
Total energy: -527.389889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.389889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.830754 (E_RNA)
where:
Base-Base interactions energy: -377.057
where: short stacking energy: -146.110
Base-Backbone interact. energy: -0.002
local terms energy: -151.209028
where:
bonds (distance) C4'-P energy: -24.457
bonds (distance) P-C4' energy: -25.730
flat angles C4'-P-C4' energy: -29.454
flat angles P-C4'-P energy: -24.200
tors. eta vs tors. theta energy: -47.368
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 192
Temperature: 1.100000
Total energy: -514.963985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.963985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.196042 (E_RNA)
where:
Base-Base interactions energy: -365.888
where: short stacking energy: -140.969
Base-Backbone interact. energy: -0.199
local terms energy: -149.808933
where:
bonds (distance) C4'-P energy: -25.548
bonds (distance) P-C4' energy: -28.080
flat angles C4'-P-C4' energy: -26.690
flat angles P-C4'-P energy: -20.008
tors. eta vs tors. theta energy: -49.484
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 192
Temperature: 1.150000
Total energy: -511.641105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.641105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.430764 (E_RNA)
where:
Base-Base interactions energy: -353.991
where: short stacking energy: -142.046
Base-Backbone interact. energy: -0.321
local terms energy: -158.118278
where:
bonds (distance) C4'-P energy: -22.856
bonds (distance) P-C4' energy: -32.332
flat angles C4'-P-C4' energy: -31.401
flat angles P-C4'-P energy: -22.530
tors. eta vs tors. theta energy: -49.000
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: 6
=====================================
Write number: 192
Temperature: 1.200000
Total energy: -495.669323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.669323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.127183 (E_RNA)
where:
Base-Base interactions energy: -356.798
where: short stacking energy: -135.354
Base-Backbone interact. energy: -0.009
local terms energy: -139.319330
where:
bonds (distance) C4'-P energy: -23.564
bonds (distance) P-C4' energy: -24.166
flat angles C4'-P-C4' energy: -27.911
flat angles P-C4'-P energy: -25.264
tors. eta vs tors. theta energy: -38.415
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 192
Temperature: 1.250000
Total energy: -491.982565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.982565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.550451 (E_RNA)
where:
Base-Base interactions energy: -352.138
where: short stacking energy: -140.783
Base-Backbone interact. energy: -0.003
local terms energy: -140.688990
where:
bonds (distance) C4'-P energy: -26.078
bonds (distance) P-C4' energy: -22.855
flat angles C4'-P-C4' energy: -28.338
flat angles P-C4'-P energy: -19.869
tors. eta vs tors. theta energy: -43.550
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 192
Temperature: 1.300000
Total energy: -437.054387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.054387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.433667 (E_RNA)
where:
Base-Base interactions energy: -313.845
where: short stacking energy: -118.093
Base-Backbone interact. energy: 2.058
local terms energy: -126.646942
where:
bonds (distance) C4'-P energy: -24.808
bonds (distance) P-C4' energy: -22.780
flat angles C4'-P-C4' energy: -28.490
flat angles P-C4'-P energy: -17.311
tors. eta vs tors. theta energy: -33.257
Dist. restrs. and SS energy: 1.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 192
Temperature: 1.350000
Total energy: -404.222246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.222246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.056195 (E_RNA)
where:
Base-Base interactions energy: -301.478
where: short stacking energy: -109.023
Base-Backbone interact. energy: -0.162
local terms energy: -105.416768
where:
bonds (distance) C4'-P energy: -24.873
bonds (distance) P-C4' energy: -14.727
flat angles C4'-P-C4' energy: -22.104
flat angles P-C4'-P energy: -12.531
tors. eta vs tors. theta energy: -31.182
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: 9
=====================================
Write number: 193
Temperature: 0.900000
Total energy: -549.262159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.262159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.074651 (E_RNA)
where:
Base-Base interactions energy: -385.391
where: short stacking energy: -148.211
Base-Backbone interact. energy: -0.001
local terms energy: -165.450860
where:
bonds (distance) C4'-P energy: -29.281
bonds (distance) P-C4' energy: -31.026
flat angles C4'-P-C4' energy: -31.848
flat angles P-C4'-P energy: -24.353
tors. eta vs tors. theta energy: -48.943
Dist. restrs. and SS energy: 0.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 193
Temperature: 0.950000
Total energy: -543.387038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.387038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.475606 (E_RNA)
where:
Base-Base interactions energy: -386.997
where: short stacking energy: -146.960
Base-Backbone interact. energy: -0.127
local terms energy: -157.351732
where:
bonds (distance) C4'-P energy: -23.871
bonds (distance) P-C4' energy: -30.293
flat angles C4'-P-C4' energy: -30.155
flat angles P-C4'-P energy: -23.606
tors. eta vs tors. theta energy: -49.427
Dist. restrs. and SS energy: 1.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 193
Temperature: 1.000000
Total energy: -520.255305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.255305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.564958 (E_RNA)
where:
Base-Base interactions energy: -369.516
where: short stacking energy: -142.336
Base-Backbone interact. energy: -0.090
local terms energy: -150.959296
where:
bonds (distance) C4'-P energy: -27.534
bonds (distance) P-C4' energy: -23.550
flat angles C4'-P-C4' energy: -32.790
flat angles P-C4'-P energy: -18.432
tors. eta vs tors. theta energy: -48.653
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 193
Temperature: 1.050000
Total energy: -525.835910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.835910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.925700 (E_RNA)
where:
Base-Base interactions energy: -367.969
where: short stacking energy: -148.331
Base-Backbone interact. energy: -0.016
local terms energy: -157.941163
where:
bonds (distance) C4'-P energy: -25.594
bonds (distance) P-C4' energy: -30.641
flat angles C4'-P-C4' energy: -27.732
flat angles P-C4'-P energy: -25.687
tors. eta vs tors. theta energy: -48.288
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: 5, replica: 3
=====================================
Write number: 193
Temperature: 1.100000
Total energy: -510.279566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.279566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.604026 (E_RNA)
where:
Base-Base interactions energy: -365.495
where: short stacking energy: -136.477
Base-Backbone interact. energy: -0.001
local terms energy: -145.209380
where:
bonds (distance) C4'-P energy: -26.823
bonds (distance) P-C4' energy: -21.840
flat angles C4'-P-C4' energy: -27.629
flat angles P-C4'-P energy: -24.233
tors. eta vs tors. theta energy: -44.684
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 193
Temperature: 1.150000
Total energy: -522.072660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.072660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.484457 (E_RNA)
where:
Base-Base interactions energy: -378.888
where: short stacking energy: -150.857
Base-Backbone interact. energy: -0.009
local terms energy: -143.586824
where:
bonds (distance) C4'-P energy: -15.061
bonds (distance) P-C4' energy: -27.665
flat angles C4'-P-C4' energy: -29.204
flat angles P-C4'-P energy: -22.133
tors. eta vs tors. theta energy: -49.524
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 193
Temperature: 1.200000
Total energy: -502.454487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.454487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.907967 (E_RNA)
where:
Base-Base interactions energy: -363.260
where: short stacking energy: -142.352
Base-Backbone interact. energy: 0.543
local terms energy: -140.190826
where:
bonds (distance) C4'-P energy: -15.534
bonds (distance) P-C4' energy: -29.005
flat angles C4'-P-C4' energy: -30.561
flat angles P-C4'-P energy: -17.973
tors. eta vs tors. theta energy: -47.119
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: 10
=====================================
Write number: 193
Temperature: 1.250000
Total energy: -490.365385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.365385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.250169 (E_RNA)
where:
Base-Base interactions energy: -348.415
where: short stacking energy: -135.506
Base-Backbone interact. energy: -0.001
local terms energy: -144.300071
where:
bonds (distance) C4'-P energy: -25.258
bonds (distance) P-C4' energy: -22.858
flat angles C4'-P-C4' energy: -26.676
flat angles P-C4'-P energy: -21.958
tors. eta vs tors. theta energy: -47.550
Dist. restrs. and SS energy: 0.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.466 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 193
Temperature: 1.300000
Total energy: -413.570124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.570124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.687408 (E_RNA)
where:
Base-Base interactions energy: -304.054
where: short stacking energy: -107.041
Base-Backbone interact. energy: 2.918
local terms energy: -114.551412
where:
bonds (distance) C4'-P energy: -30.238
bonds (distance) P-C4' energy: -17.136
flat angles C4'-P-C4' energy: -24.718
flat angles P-C4'-P energy: -12.796
tors. eta vs tors. theta energy: -29.663
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: 10, replica: 2
=====================================
Write number: 193
Temperature: 1.350000
Total energy: -416.426337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.426337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.800331 (E_RNA)
where:
Base-Base interactions energy: -299.278
where: short stacking energy: -109.464
Base-Backbone interact. energy: 0.274
local terms energy: -120.796375
where:
bonds (distance) C4'-P energy: -21.302
bonds (distance) P-C4' energy: -26.877
flat angles C4'-P-C4' energy: -18.717
flat angles P-C4'-P energy: -18.331
tors. eta vs tors. theta energy: -35.569
Dist. restrs. and SS energy: 3.374 (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: 9
=====================================
Write number: 194
Temperature: 0.900000
Total energy: -549.131940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.131940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.530850 (E_RNA)
where:
Base-Base interactions energy: -395.886
where: short stacking energy: -156.604
Base-Backbone interact. energy: -0.001
local terms energy: -153.643787
where:
bonds (distance) C4'-P energy: -23.738
bonds (distance) P-C4' energy: -28.016
flat angles C4'-P-C4' energy: -28.959
flat angles P-C4'-P energy: -23.609
tors. eta vs tors. theta energy: -49.321
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 194
Temperature: 0.950000
Total energy: -538.987220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.987220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.669001 (E_RNA)
where:
Base-Base interactions energy: -378.913
where: short stacking energy: -151.029
Base-Backbone interact. energy: -0.006
local terms energy: -160.749362
where:
bonds (distance) C4'-P energy: -31.754
bonds (distance) P-C4' energy: -29.858
flat angles C4'-P-C4' energy: -34.398
flat angles P-C4'-P energy: -19.756
tors. eta vs tors. theta energy: -44.984
Dist. restrs. and SS energy: 0.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 194
Temperature: 1.000000
Total energy: -521.310720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.310720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.479483 (E_RNA)
where:
Base-Base interactions energy: -374.102
where: short stacking energy: -143.339
Base-Backbone interact. energy: -0.067
local terms energy: -147.310572
where:
bonds (distance) C4'-P energy: -26.415
bonds (distance) P-C4' energy: -21.772
flat angles C4'-P-C4' energy: -34.332
flat angles P-C4'-P energy: -19.784
tors. eta vs tors. theta energy: -45.008
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 194
Temperature: 1.050000
Total energy: -520.151490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.151490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.592667 (E_RNA)
where:
Base-Base interactions energy: -372.982
where: short stacking energy: -148.605
Base-Backbone interact. energy: -0.032
local terms energy: -147.578396
where:
bonds (distance) C4'-P energy: -19.116
bonds (distance) P-C4' energy: -34.166
flat angles C4'-P-C4' energy: -27.589
flat angles P-C4'-P energy: -21.069
tors. eta vs tors. theta energy: -45.639
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 194
Temperature: 1.100000
Total energy: -520.817733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.817733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.424742 (E_RNA)
where:
Base-Base interactions energy: -367.443
where: short stacking energy: -149.109
Base-Backbone interact. energy: -0.002
local terms energy: -153.979602
where:
bonds (distance) C4'-P energy: -26.930
bonds (distance) P-C4' energy: -30.479
flat angles C4'-P-C4' energy: -34.112
flat angles P-C4'-P energy: -19.047
tors. eta vs tors. theta energy: -43.412
Dist. restrs. and SS energy: 0.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 194
Temperature: 1.150000
Total energy: -511.933115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.933115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.524833 (E_RNA)
where:
Base-Base interactions energy: -361.072
where: short stacking energy: -148.558
Base-Backbone interact. energy: -0.021
local terms energy: -151.525489
where:
bonds (distance) C4'-P energy: -25.488
bonds (distance) P-C4' energy: -22.407
flat angles C4'-P-C4' energy: -35.969
flat angles P-C4'-P energy: -17.110
tors. eta vs tors. theta energy: -50.551
Dist. restrs. and SS energy: 0.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 194
Temperature: 1.200000
Total energy: -501.268716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.268716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.738719 (E_RNA)
where:
Base-Base interactions energy: -364.582
where: short stacking energy: -144.714
Base-Backbone interact. energy: 1.051
local terms energy: -138.207896
where:
bonds (distance) C4'-P energy: -19.395
bonds (distance) P-C4' energy: -29.655
flat angles C4'-P-C4' energy: -27.268
flat angles P-C4'-P energy: -18.305
tors. eta vs tors. theta energy: -43.585
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: 8, replica: 6
=====================================
Write number: 194
Temperature: 1.250000
Total energy: -478.260160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.260160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.737302 (E_RNA)
where:
Base-Base interactions energy: -345.350
where: short stacking energy: -131.265
Base-Backbone interact. energy: -0.188
local terms energy: -133.199500
where:
bonds (distance) C4'-P energy: -24.654
bonds (distance) P-C4' energy: -20.549
flat angles C4'-P-C4' energy: -27.401
flat angles P-C4'-P energy: -17.930
tors. eta vs tors. theta energy: -42.666
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 194
Temperature: 1.300000
Total energy: -445.515345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.515345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.461434 (E_RNA)
where:
Base-Base interactions energy: -314.475
where: short stacking energy: -117.718
Base-Backbone interact. energy: -0.036
local terms energy: -132.950508
where:
bonds (distance) C4'-P energy: -29.130
bonds (distance) P-C4' energy: -25.096
flat angles C4'-P-C4' energy: -28.623
flat angles P-C4'-P energy: -10.319
tors. eta vs tors. theta energy: -39.782
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: 10, replica: 7
=====================================
Write number: 194
Temperature: 1.350000
Total energy: -438.778488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.778488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.167146 (E_RNA)
where:
Base-Base interactions energy: -325.938
where: short stacking energy: -123.190
Base-Backbone interact. energy: 1.105
local terms energy: -117.333452
where:
bonds (distance) C4'-P energy: -10.014
bonds (distance) P-C4' energy: -26.346
flat angles C4'-P-C4' energy: -26.867
flat angles P-C4'-P energy: -17.810
tors. eta vs tors. theta energy: -36.297
Dist. restrs. and SS energy: 3.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 195
Temperature: 0.900000
Total energy: -548.663901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.663901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.908971 (E_RNA)
where:
Base-Base interactions energy: -380.150
where: short stacking energy: -147.545
Base-Backbone interact. energy: -0.127
local terms energy: -168.632438
where:
bonds (distance) C4'-P energy: -32.992
bonds (distance) P-C4' energy: -28.077
flat angles C4'-P-C4' energy: -33.727
flat angles P-C4'-P energy: -27.322
tors. eta vs tors. theta energy: -46.514
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 195
Temperature: 0.950000
Total energy: -541.791800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.791800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.359925 (E_RNA)
where:
Base-Base interactions energy: -378.675
where: short stacking energy: -147.402
Base-Backbone interact. energy: -0.005
local terms energy: -163.679913
where:
bonds (distance) C4'-P energy: -25.420
bonds (distance) P-C4' energy: -29.584
flat angles C4'-P-C4' energy: -35.105
flat angles P-C4'-P energy: -22.648
tors. eta vs tors. theta energy: -50.924
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 195
Temperature: 1.000000
Total energy: -534.411890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.411890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.969999 (E_RNA)
where:
Base-Base interactions energy: -372.592
where: short stacking energy: -147.842
Base-Backbone interact. energy: 0.810
local terms energy: -163.187416
where:
bonds (distance) C4'-P energy: -27.066
bonds (distance) P-C4' energy: -29.457
flat angles C4'-P-C4' energy: -33.397
flat angles P-C4'-P energy: -24.990
tors. eta vs tors. theta energy: -48.278
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 195
Temperature: 1.050000
Total energy: -527.185049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.185049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.919312 (E_RNA)
where:
Base-Base interactions energy: -376.079
where: short stacking energy: -144.274
Base-Backbone interact. energy: -0.006
local terms energy: -151.834420
where:
bonds (distance) C4'-P energy: -25.322
bonds (distance) P-C4' energy: -23.042
flat angles C4'-P-C4' energy: -30.657
flat angles P-C4'-P energy: -23.449
tors. eta vs tors. theta energy: -49.364
Dist. restrs. and SS energy: 0.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 195
Temperature: 1.100000
Total energy: -521.881487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.881487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.591528 (E_RNA)
where:
Base-Base interactions energy: -372.363
where: short stacking energy: -143.203
Base-Backbone interact. energy: -0.168
local terms energy: -150.059684
where:
bonds (distance) C4'-P energy: -23.900
bonds (distance) P-C4' energy: -28.409
flat angles C4'-P-C4' energy: -31.639
flat angles P-C4'-P energy: -19.517
tors. eta vs tors. theta energy: -46.595
Dist. restrs. and SS energy: 0.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 195
Temperature: 1.150000
Total energy: -503.695161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.695161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.093050 (E_RNA)
where:
Base-Base interactions energy: -363.288
where: short stacking energy: -138.731
Base-Backbone interact. energy: -0.179
local terms energy: -140.626778
where:
bonds (distance) C4'-P energy: -28.865
bonds (distance) P-C4' energy: -16.882
flat angles C4'-P-C4' energy: -31.806
flat angles P-C4'-P energy: -19.662
tors. eta vs tors. theta energy: -43.411
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 195
Temperature: 1.200000
Total energy: -514.101754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.101754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.302088 (E_RNA)
where:
Base-Base interactions energy: -362.708
where: short stacking energy: -143.026
Base-Backbone interact. energy: -0.008
local terms energy: -152.070590
where:
bonds (distance) C4'-P energy: -30.662
bonds (distance) P-C4' energy: -33.294
flat angles C4'-P-C4' energy: -27.245
flat angles P-C4'-P energy: -16.188
tors. eta vs tors. theta energy: -44.681
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 195
Temperature: 1.250000
Total energy: -489.721982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.721982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.795056 (E_RNA)
where:
Base-Base interactions energy: -349.011
where: short stacking energy: -136.242
Base-Backbone interact. energy: -0.140
local terms energy: -142.090543
where:
bonds (distance) C4'-P energy: -17.321
bonds (distance) P-C4' energy: -29.503
flat angles C4'-P-C4' energy: -27.857
flat angles P-C4'-P energy: -21.774
tors. eta vs tors. theta energy: -45.635
Dist. restrs. and SS energy: 1.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 195
Temperature: 1.300000
Total energy: -422.137407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.137407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.457716 (E_RNA)
where:
Base-Base interactions energy: -311.732
where: short stacking energy: -107.699
Base-Backbone interact. energy: 1.950
local terms energy: -118.844315
where:
bonds (distance) C4'-P energy: -18.404
bonds (distance) P-C4' energy: -25.128
flat angles C4'-P-C4' energy: -26.781
flat angles P-C4'-P energy: -16.801
tors. eta vs tors. theta energy: -31.731
Dist. restrs. and SS energy: 4.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.168 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 195
Temperature: 1.350000
Total energy: -400.105932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.105932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.594089 (E_RNA)
where:
Base-Base interactions energy: -297.689
where: short stacking energy: -106.502
Base-Backbone interact. energy: 1.312
local terms energy: -107.105100
where:
bonds (distance) C4'-P energy: -15.290
bonds (distance) P-C4' energy: -22.160
flat angles C4'-P-C4' energy: -25.393
flat angles P-C4'-P energy: -17.066
tors. eta vs tors. theta energy: -27.197
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.888 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 196
Temperature: 0.900000
Total energy: -551.940992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.940992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.633280 (E_RNA)
where:
Base-Base interactions energy: -393.344
where: short stacking energy: -152.310
Base-Backbone interact. energy: -0.029
local terms energy: -159.260771
where:
bonds (distance) C4'-P energy: -26.572
bonds (distance) P-C4' energy: -28.600
flat angles C4'-P-C4' energy: -31.293
flat angles P-C4'-P energy: -24.150
tors. eta vs tors. theta energy: -48.646
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: 9
=====================================
Write number: 196
Temperature: 0.950000
Total energy: -530.804913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.804913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.440182 (E_RNA)
where:
Base-Base interactions energy: -370.800
where: short stacking energy: -143.769
Base-Backbone interact. energy: -0.014
local terms energy: -160.625941
where:
bonds (distance) C4'-P energy: -31.087
bonds (distance) P-C4' energy: -31.052
flat angles C4'-P-C4' energy: -28.514
flat angles P-C4'-P energy: -24.490
tors. eta vs tors. theta energy: -45.483
Dist. restrs. and SS energy: 0.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 196
Temperature: 1.000000
Total energy: -533.793105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.793105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.124483 (E_RNA)
where:
Base-Base interactions energy: -378.742
where: short stacking energy: -141.921
Base-Backbone interact. energy: -0.009
local terms energy: -155.373097
where:
bonds (distance) C4'-P energy: -27.279
bonds (distance) P-C4' energy: -33.144
flat angles C4'-P-C4' energy: -33.122
flat angles P-C4'-P energy: -17.467
tors. eta vs tors. theta energy: -44.360
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 196
Temperature: 1.050000
Total energy: -517.103642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.103642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.578632 (E_RNA)
where:
Base-Base interactions energy: -369.427
where: short stacking energy: -137.334
Base-Backbone interact. energy: 0.655
local terms energy: -148.806831
where:
bonds (distance) C4'-P energy: -26.688
bonds (distance) P-C4' energy: -29.792
flat angles C4'-P-C4' energy: -26.346
flat angles P-C4'-P energy: -19.609
tors. eta vs tors. theta energy: -46.371
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 196
Temperature: 1.100000
Total energy: -515.287458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.287458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.958136 (E_RNA)
where:
Base-Base interactions energy: -367.970
where: short stacking energy: -146.697
Base-Backbone interact. energy: -0.645
local terms energy: -147.342341
where:
bonds (distance) C4'-P energy: -28.341
bonds (distance) P-C4' energy: -26.144
flat angles C4'-P-C4' energy: -28.374
flat angles P-C4'-P energy: -15.961
tors. eta vs tors. theta energy: -48.523
Dist. restrs. and SS energy: 0.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 196
Temperature: 1.150000
Total energy: -511.935625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.935625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.410512 (E_RNA)
where:
Base-Base interactions energy: -367.650
where: short stacking energy: -145.624
Base-Backbone interact. energy: -0.014
local terms energy: -145.746090
where:
bonds (distance) C4'-P energy: -23.328
bonds (distance) P-C4' energy: -26.551
flat angles C4'-P-C4' energy: -31.087
flat angles P-C4'-P energy: -18.705
tors. eta vs tors. theta energy: -46.074
Dist. restrs. and SS energy: 1.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 196
Temperature: 1.200000
Total energy: -503.398703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.398703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.881060 (E_RNA)
where:
Base-Base interactions energy: -367.021
where: short stacking energy: -141.357
Base-Backbone interact. energy: -0.001
local terms energy: -136.964785
where:
bonds (distance) C4'-P energy: -18.969
bonds (distance) P-C4' energy: -26.950
flat angles C4'-P-C4' energy: -22.937
flat angles P-C4'-P energy: -20.752
tors. eta vs tors. theta energy: -47.356
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 196
Temperature: 1.250000
Total energy: -490.809726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.809726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.007310 (E_RNA)
where:
Base-Base interactions energy: -346.697
where: short stacking energy: -137.610
Base-Backbone interact. energy: -0.002
local terms energy: -144.308218
where:
bonds (distance) C4'-P energy: -23.407
bonds (distance) P-C4' energy: -24.255
flat angles C4'-P-C4' energy: -31.228
flat angles P-C4'-P energy: -19.106
tors. eta vs tors. theta energy: -46.312
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 196
Temperature: 1.300000
Total energy: -439.724098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.724098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.944388 (E_RNA)
where:
Base-Base interactions energy: -317.118
where: short stacking energy: -120.409
Base-Backbone interact. energy: -0.259
local terms energy: -124.567632
where:
bonds (distance) C4'-P energy: -16.227
bonds (distance) P-C4' energy: -29.673
flat angles C4'-P-C4' energy: -22.351
flat angles P-C4'-P energy: -21.196
tors. eta vs tors. theta energy: -35.120
Dist. restrs. and SS energy: 2.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 196
Temperature: 1.350000
Total energy: -422.743762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.743762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.653638 (E_RNA)
where:
Base-Base interactions energy: -317.631
where: short stacking energy: -114.122
Base-Backbone interact. energy: -0.161
local terms energy: -105.862222
where:
bonds (distance) C4'-P energy: -21.221
bonds (distance) P-C4' energy: -17.176
flat angles C4'-P-C4' energy: -25.500
flat angles P-C4'-P energy: -7.911
tors. eta vs tors. theta energy: -34.054
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: 1, replica: 1
=====================================
Write number: 197
Temperature: 0.900000
Total energy: -539.857250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.857250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.192888 (E_RNA)
where:
Base-Base interactions energy: -377.551
where: short stacking energy: -147.976
Base-Backbone interact. energy: -0.147
local terms energy: -162.494954
where:
bonds (distance) C4'-P energy: -31.682
bonds (distance) P-C4' energy: -26.229
flat angles C4'-P-C4' energy: -31.073
flat angles P-C4'-P energy: -25.785
tors. eta vs tors. theta energy: -47.726
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 197
Temperature: 0.950000
Total energy: -533.212234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.212234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.391045 (E_RNA)
where:
Base-Base interactions energy: -380.228
where: short stacking energy: -146.678
Base-Backbone interact. energy: -0.004
local terms energy: -153.719358
where:
bonds (distance) C4'-P energy: -25.589
bonds (distance) P-C4' energy: -26.365
flat angles C4'-P-C4' energy: -30.586
flat angles P-C4'-P energy: -23.612
tors. eta vs tors. theta energy: -47.568
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 197
Temperature: 1.000000
Total energy: -533.502897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.502897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.560758 (E_RNA)
where:
Base-Base interactions energy: -376.757
where: short stacking energy: -150.534
Base-Backbone interact. energy: -0.011
local terms energy: -156.792742
where:
bonds (distance) C4'-P energy: -24.973
bonds (distance) P-C4' energy: -29.519
flat angles C4'-P-C4' energy: -30.071
flat angles P-C4'-P energy: -24.032
tors. eta vs tors. theta energy: -48.199
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 197
Temperature: 1.050000
Total energy: -526.055843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.055843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.020519 (E_RNA)
where:
Base-Base interactions energy: -371.572
where: short stacking energy: -138.416
Base-Backbone interact. energy: -0.029
local terms energy: -155.419741
where:
bonds (distance) C4'-P energy: -24.849
bonds (distance) P-C4' energy: -30.411
flat angles C4'-P-C4' energy: -30.779
flat angles P-C4'-P energy: -20.465
tors. eta vs tors. theta energy: -48.915
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: 5, replica: 5
=====================================
Write number: 197
Temperature: 1.100000
Total energy: -524.118148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.118148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.479170 (E_RNA)
where:
Base-Base interactions energy: -374.832
where: short stacking energy: -146.827
Base-Backbone interact. energy: -0.005
local terms energy: -150.924268
where:
bonds (distance) C4'-P energy: -27.641
bonds (distance) P-C4' energy: -27.877
flat angles C4'-P-C4' energy: -27.961
flat angles P-C4'-P energy: -19.169
tors. eta vs tors. theta energy: -48.275
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.282 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 197
Temperature: 1.150000
Total energy: -501.672623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.672623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.413186 (E_RNA)
where:
Base-Base interactions energy: -362.526
where: short stacking energy: -138.398
Base-Backbone interact. energy: -0.558
local terms energy: -139.328823
where:
bonds (distance) C4'-P energy: -23.231
bonds (distance) P-C4' energy: -24.355
flat angles C4'-P-C4' energy: -27.129
flat angles P-C4'-P energy: -23.000
tors. eta vs tors. theta energy: -41.615
Dist. restrs. and SS energy: 0.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 197
Temperature: 1.200000
Total energy: -504.096292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.096292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.519289 (E_RNA)
where:
Base-Base interactions energy: -364.687
where: short stacking energy: -140.538
Base-Backbone interact. energy: -0.003
local terms energy: -139.828438
where:
bonds (distance) C4'-P energy: -14.395
bonds (distance) P-C4' energy: -27.863
flat angles C4'-P-C4' energy: -29.137
flat angles P-C4'-P energy: -20.389
tors. eta vs tors. theta energy: -48.045
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 197
Temperature: 1.250000
Total energy: -495.773013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.773013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.919208 (E_RNA)
where:
Base-Base interactions energy: -353.716
where: short stacking energy: -133.922
Base-Backbone interact. energy: -0.079
local terms energy: -142.124517
where:
bonds (distance) C4'-P energy: -24.556
bonds (distance) P-C4' energy: -22.313
flat angles C4'-P-C4' energy: -30.842
flat angles P-C4'-P energy: -22.490
tors. eta vs tors. theta energy: -41.924
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 197
Temperature: 1.300000
Total energy: -436.362216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.362216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.735459 (E_RNA)
where:
Base-Base interactions energy: -326.752
where: short stacking energy: -122.447
Base-Backbone interact. energy: -0.157
local terms energy: -112.826526
where:
bonds (distance) C4'-P energy: -23.462
bonds (distance) P-C4' energy: -14.211
flat angles C4'-P-C4' energy: -29.191
flat angles P-C4'-P energy: -8.970
tors. eta vs tors. theta energy: -36.993
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: 10, replica: 2
=====================================
Write number: 197
Temperature: 1.350000
Total energy: -393.795343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.795343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.051701 (E_RNA)
where:
Base-Base interactions energy: -286.014
where: short stacking energy: -97.364
Base-Backbone interact. energy: -0.355
local terms energy: -113.683099
where:
bonds (distance) C4'-P energy: -16.725
bonds (distance) P-C4' energy: -21.602
flat angles C4'-P-C4' energy: -26.282
flat angles P-C4'-P energy: -18.801
tors. eta vs tors. theta energy: -30.274
Dist. restrs. and SS energy: 6.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 198
Temperature: 0.900000
Total energy: -558.699037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.699037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.960886 (E_RNA)
where:
Base-Base interactions energy: -395.225
where: short stacking energy: -162.253
Base-Backbone interact. energy: -0.005
local terms energy: -163.730172
where:
bonds (distance) C4'-P energy: -27.221
bonds (distance) P-C4' energy: -29.072
flat angles C4'-P-C4' energy: -30.879
flat angles P-C4'-P energy: -24.769
tors. eta vs tors. theta energy: -51.790
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 198
Temperature: 0.950000
Total energy: -538.911459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.911459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.347981 (E_RNA)
where:
Base-Base interactions energy: -379.228
where: short stacking energy: -145.019
Base-Backbone interact. energy: -0.297
local terms energy: -160.427391
where:
bonds (distance) C4'-P energy: -32.643
bonds (distance) P-C4' energy: -27.842
flat angles C4'-P-C4' energy: -32.032
flat angles P-C4'-P energy: -21.258
tors. eta vs tors. theta energy: -46.653
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 198
Temperature: 1.000000
Total energy: -529.560551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.560551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.095986 (E_RNA)
where:
Base-Base interactions energy: -365.088
where: short stacking energy: -144.019
Base-Backbone interact. energy: -0.001
local terms energy: -165.007040
where:
bonds (distance) C4'-P energy: -31.371
bonds (distance) P-C4' energy: -33.736
flat angles C4'-P-C4' energy: -30.783
flat angles P-C4'-P energy: -20.946
tors. eta vs tors. theta energy: -48.172
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 198
Temperature: 1.050000
Total energy: -521.338114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.338114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.566329 (E_RNA)
where:
Base-Base interactions energy: -365.873
where: short stacking energy: -148.087
Base-Backbone interact. energy: -0.002
local terms energy: -155.692263
where:
bonds (distance) C4'-P energy: -26.797
bonds (distance) P-C4' energy: -27.006
flat angles C4'-P-C4' energy: -30.137
flat angles P-C4'-P energy: -23.293
tors. eta vs tors. theta energy: -48.460
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 198
Temperature: 1.100000
Total energy: -514.331202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.331202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.461626 (E_RNA)
where:
Base-Base interactions energy: -365.881
where: short stacking energy: -147.282
Base-Backbone interact. energy: -0.305
local terms energy: -148.276332
where:
bonds (distance) C4'-P energy: -23.777
bonds (distance) P-C4' energy: -28.691
flat angles C4'-P-C4' energy: -26.439
flat angles P-C4'-P energy: -25.194
tors. eta vs tors. theta energy: -44.175
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 198
Temperature: 1.150000
Total energy: -512.409246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.409246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.155401 (E_RNA)
where:
Base-Base interactions energy: -371.025
where: short stacking energy: -136.386
Base-Backbone interact. energy: -0.308
local terms energy: -141.822576
where:
bonds (distance) C4'-P energy: -19.089
bonds (distance) P-C4' energy: -29.447
flat angles C4'-P-C4' energy: -25.751
flat angles P-C4'-P energy: -19.327
tors. eta vs tors. theta energy: -48.208
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: 10
=====================================
Write number: 198
Temperature: 1.200000
Total energy: -505.138695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.138695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.635566 (E_RNA)
where:
Base-Base interactions energy: -367.178
where: short stacking energy: -148.347
Base-Backbone interact. energy: -0.169
local terms energy: -138.288885
where:
bonds (distance) C4'-P energy: -17.597
bonds (distance) P-C4' energy: -27.072
flat angles C4'-P-C4' energy: -26.014
flat angles P-C4'-P energy: -19.116
tors. eta vs tors. theta energy: -48.489
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 198
Temperature: 1.250000
Total energy: -481.657778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.657778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.290063 (E_RNA)
where:
Base-Base interactions energy: -344.172
where: short stacking energy: -132.556
Base-Backbone interact. energy: -0.021
local terms energy: -138.096939
where:
bonds (distance) C4'-P energy: -25.918
bonds (distance) P-C4' energy: -28.060
flat angles C4'-P-C4' energy: -19.288
flat angles P-C4'-P energy: -23.571
tors. eta vs tors. theta energy: -41.261
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: 9, replica: 2
=====================================
Write number: 198
Temperature: 1.300000
Total energy: -414.566651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.566651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.544447 (E_RNA)
where:
Base-Base interactions energy: -308.647
where: short stacking energy: -111.707
Base-Backbone interact. energy: -0.182
local terms energy: -107.715480
where:
bonds (distance) C4'-P energy: -14.005
bonds (distance) P-C4' energy: -27.405
flat angles C4'-P-C4' energy: -20.863
flat angles P-C4'-P energy: -18.346
tors. eta vs tors. theta energy: -27.097
Dist. restrs. and SS energy: 1.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 198
Temperature: 1.350000
Total energy: -392.280429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.280429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.831112 (E_RNA)
where:
Base-Base interactions energy: -303.515
where: short stacking energy: -104.689
Base-Backbone interact. energy: 9.258
local terms energy: -98.574117
where:
bonds (distance) C4'-P energy: -20.472
bonds (distance) P-C4' energy: -15.811
flat angles C4'-P-C4' energy: -18.383
flat angles P-C4'-P energy: -14.683
tors. eta vs tors. theta energy: -29.224
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 199
Temperature: 0.900000
Total energy: -553.962515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.962515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.145235 (E_RNA)
where:
Base-Base interactions energy: -393.145
where: short stacking energy: -157.909
Base-Backbone interact. energy: -0.001
local terms energy: -160.999067
where:
bonds (distance) C4'-P energy: -28.425
bonds (distance) P-C4' energy: -26.081
flat angles C4'-P-C4' energy: -32.480
flat angles P-C4'-P energy: -24.546
tors. eta vs tors. theta energy: -49.467
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 199
Temperature: 0.950000
Total energy: -536.439162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.439162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.685573 (E_RNA)
where:
Base-Base interactions energy: -383.073
where: short stacking energy: -149.733
Base-Backbone interact. energy: -0.005
local terms energy: -153.608327
where:
bonds (distance) C4'-P energy: -26.041
bonds (distance) P-C4' energy: -27.945
flat angles C4'-P-C4' energy: -29.796
flat angles P-C4'-P energy: -23.110
tors. eta vs tors. theta energy: -46.716
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 199
Temperature: 1.000000
Total energy: -536.172476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.172476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.563141 (E_RNA)
where:
Base-Base interactions energy: -377.303
where: short stacking energy: -155.967
Base-Backbone interact. energy: -0.007
local terms energy: -159.714795
where:
bonds (distance) C4'-P energy: -26.991
bonds (distance) P-C4' energy: -26.126
flat angles C4'-P-C4' energy: -34.786
flat angles P-C4'-P energy: -22.941
tors. eta vs tors. theta energy: -48.872
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 199
Temperature: 1.050000
Total energy: -529.404287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.404287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.704926 (E_RNA)
where:
Base-Base interactions energy: -374.630
where: short stacking energy: -147.938
Base-Backbone interact. energy: -0.133
local terms energy: -156.559105
where:
bonds (distance) C4'-P energy: -23.073
bonds (distance) P-C4' energy: -28.944
flat angles C4'-P-C4' energy: -32.843
flat angles P-C4'-P energy: -23.583
tors. eta vs tors. theta energy: -48.116
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.617 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 199
Temperature: 1.100000
Total energy: -512.190815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.190815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.971925 (E_RNA)
where:
Base-Base interactions energy: -366.075
where: short stacking energy: -142.096
Base-Backbone interact. energy: -0.004
local terms energy: -146.893018
where:
bonds (distance) C4'-P energy: -20.979
bonds (distance) P-C4' energy: -29.223
flat angles C4'-P-C4' energy: -28.369
flat angles P-C4'-P energy: -19.701
tors. eta vs tors. theta energy: -48.621
Dist. restrs. and SS energy: 0.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 199
Temperature: 1.150000
Total energy: -520.660256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.660256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.060492 (E_RNA)
where:
Base-Base interactions energy: -373.124
where: short stacking energy: -146.484
Base-Backbone interact. energy: -0.009
local terms energy: -148.042958
where:
bonds (distance) C4'-P energy: -27.171
bonds (distance) P-C4' energy: -26.172
flat angles C4'-P-C4' energy: -28.614
flat angles P-C4'-P energy: -20.140
tors. eta vs tors. theta energy: -45.945
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 199
Temperature: 1.200000
Total energy: -503.817655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.817655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.558496 (E_RNA)
where:
Base-Base interactions energy: -357.826
where: short stacking energy: -140.380
Base-Backbone interact. energy: -0.006
local terms energy: -146.726052
where:
bonds (distance) C4'-P energy: -21.627
bonds (distance) P-C4' energy: -24.824
flat angles C4'-P-C4' energy: -28.998
flat angles P-C4'-P energy: -23.952
tors. eta vs tors. theta energy: -47.325
Dist. restrs. and SS energy: 0.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 199
Temperature: 1.250000
Total energy: -488.510609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.510609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.377648 (E_RNA)
where:
Base-Base interactions energy: -339.348
where: short stacking energy: -127.917
Base-Backbone interact. energy: -0.029
local terms energy: -152.000877
where:
bonds (distance) C4'-P energy: -23.429
bonds (distance) P-C4' energy: -28.505
flat angles C4'-P-C4' energy: -32.780
flat angles P-C4'-P energy: -23.554
tors. eta vs tors. theta energy: -43.733
Dist. restrs. and SS energy: 2.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 199
Temperature: 1.300000
Total energy: -409.634055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.634055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.948886 (E_RNA)
where:
Base-Base interactions energy: -291.598
where: short stacking energy: -103.788
Base-Backbone interact. energy: -0.011
local terms energy: -120.790954
where:
bonds (distance) C4'-P energy: -18.398
bonds (distance) P-C4' energy: -22.099
flat angles C4'-P-C4' energy: -28.696
flat angles P-C4'-P energy: -17.921
tors. eta vs tors. theta energy: -33.677
Dist. restrs. and SS energy: 2.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 199
Temperature: 1.350000
Total energy: -398.845905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.845905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.241569 (E_RNA)
where:
Base-Base interactions energy: -300.568
where: short stacking energy: -114.681
Base-Backbone interact. energy: 4.019
local terms energy: -109.692245
where:
bonds (distance) C4'-P energy: -15.960
bonds (distance) P-C4' energy: -15.423
flat angles C4'-P-C4' energy: -22.493
flat angles P-C4'-P energy: -23.426
tors. eta vs tors. theta energy: -32.391
Dist. restrs. and SS energy: 7.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 200
Temperature: 0.900000
Total energy: -558.142223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.142223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.442607 (E_RNA)
where:
Base-Base interactions energy: -386.565
where: short stacking energy: -156.095
Base-Backbone interact. energy: -0.001
local terms energy: -171.876564
where:
bonds (distance) C4'-P energy: -31.746
bonds (distance) P-C4' energy: -34.900
flat angles C4'-P-C4' energy: -29.592
flat angles P-C4'-P energy: -26.184
tors. eta vs tors. theta energy: -49.455
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 200
Temperature: 0.950000
Total energy: -541.481738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.481738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.993048 (E_RNA)
where:
Base-Base interactions energy: -380.134
where: short stacking energy: -140.528
Base-Backbone interact. energy: -0.049
local terms energy: -161.810316
where:
bonds (distance) C4'-P energy: -29.806
bonds (distance) P-C4' energy: -29.769
flat angles C4'-P-C4' energy: -33.017
flat angles P-C4'-P energy: -22.014
tors. eta vs tors. theta energy: -47.205
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: 3, replica: 9
=====================================
Write number: 200
Temperature: 1.000000
Total energy: -531.695968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.695968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.107194 (E_RNA)
where:
Base-Base interactions energy: -373.260
where: short stacking energy: -144.082
Base-Backbone interact. energy: -0.080
local terms energy: -158.767985
where:
bonds (distance) C4'-P energy: -30.325
bonds (distance) P-C4' energy: -26.659
flat angles C4'-P-C4' energy: -32.243
flat angles P-C4'-P energy: -21.819
tors. eta vs tors. theta energy: -47.722
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 200
Temperature: 1.050000
Total energy: -510.157990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.157990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.621633 (E_RNA)
where:
Base-Base interactions energy: -359.152
where: short stacking energy: -137.826
Base-Backbone interact. energy: 0.142
local terms energy: -152.741084
where:
bonds (distance) C4'-P energy: -28.403
bonds (distance) P-C4' energy: -28.886
flat angles C4'-P-C4' energy: -28.740
flat angles P-C4'-P energy: -21.123
tors. eta vs tors. theta energy: -45.589
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.129 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 200
Temperature: 1.100000
Total energy: -502.965535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.965535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.274535 (E_RNA)
where:
Base-Base interactions energy: -362.700
where: short stacking energy: -145.280
Base-Backbone interact. energy: -0.245
local terms energy: -141.862345
where:
bonds (distance) C4'-P energy: -23.647
bonds (distance) P-C4' energy: -23.185
flat angles C4'-P-C4' energy: -30.596
flat angles P-C4'-P energy: -17.947
tors. eta vs tors. theta energy: -46.488
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.533 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 200
Temperature: 1.150000
Total energy: -507.513293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.513293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.616264 (E_RNA)
where:
Base-Base interactions energy: -361.389
where: short stacking energy: -144.088
Base-Backbone interact. energy: -0.009
local terms energy: -149.217939
where:
bonds (distance) C4'-P energy: -19.581
bonds (distance) P-C4' energy: -29.759
flat angles C4'-P-C4' energy: -27.908
flat angles P-C4'-P energy: -25.274
tors. eta vs tors. theta energy: -46.696
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: 7, replica: 10
=====================================
Write number: 200
Temperature: 1.200000
Total energy: -490.613441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.613441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.985809 (E_RNA)
where:
Base-Base interactions energy: -348.162
where: short stacking energy: -136.256
Base-Backbone interact. energy: -0.027
local terms energy: -142.796407
where:
bonds (distance) C4'-P energy: -24.786
bonds (distance) P-C4' energy: -27.559
flat angles C4'-P-C4' energy: -28.421
flat angles P-C4'-P energy: -18.957
tors. eta vs tors. theta energy: -43.073
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: 8, replica: 3
=====================================
Write number: 200
Temperature: 1.250000
Total energy: -480.388749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.388749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.840815 (E_RNA)
where:
Base-Base interactions energy: -339.038
where: short stacking energy: -131.136
Base-Backbone interact. energy: -0.062
local terms energy: -141.741082
where:
bonds (distance) C4'-P energy: -26.527
bonds (distance) P-C4' energy: -23.437
flat angles C4'-P-C4' energy: -27.868
flat angles P-C4'-P energy: -19.255
tors. eta vs tors. theta energy: -44.654
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 200
Temperature: 1.300000
Total energy: -416.271537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.271537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.801221 (E_RNA)
where:
Base-Base interactions energy: -301.842
where: short stacking energy: -106.083
Base-Backbone interact. energy: -0.284
local terms energy: -117.674422
where:
bonds (distance) C4'-P energy: -22.613
bonds (distance) P-C4' energy: -25.542
flat angles C4'-P-C4' energy: -21.753
flat angles P-C4'-P energy: -17.144
tors. eta vs tors. theta energy: -30.621
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: 10, replica: 7
=====================================
Write number: 200
Temperature: 1.350000
Total energy: -405.627129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.627129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.897288 (E_RNA)
where:
Base-Base interactions energy: -290.001
where: short stacking energy: -103.359
Base-Backbone interact. energy: 1.817
local terms energy: -119.713458
where:
bonds (distance) C4'-P energy: -26.169
bonds (distance) P-C4' energy: -16.084
flat angles C4'-P-C4' energy: -28.476
flat angles P-C4'-P energy: -17.377
tors. eta vs tors. theta energy: -31.607
Dist. restrs. and SS energy: 2.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 201
Temperature: 0.900000
Total energy: -543.289428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.289428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.393580 (E_RNA)
where:
Base-Base interactions energy: -384.569
where: short stacking energy: -149.234
Base-Backbone interact. energy: -0.007
local terms energy: -158.817788
where:
bonds (distance) C4'-P energy: -31.012
bonds (distance) P-C4' energy: -30.654
flat angles C4'-P-C4' energy: -31.442
flat angles P-C4'-P energy: -20.082
tors. eta vs tors. theta energy: -45.627
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 201
Temperature: 0.950000
Total energy: -540.124720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.124720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.551433 (E_RNA)
where:
Base-Base interactions energy: -387.027
where: short stacking energy: -152.799
Base-Backbone interact. energy: -0.003
local terms energy: -153.521448
where:
bonds (distance) C4'-P energy: -26.178
bonds (distance) P-C4' energy: -24.291
flat angles C4'-P-C4' energy: -34.229
flat angles P-C4'-P energy: -22.528
tors. eta vs tors. theta energy: -46.296
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 201
Temperature: 1.000000
Total energy: -541.995645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.995645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.105096 (E_RNA)
where:
Base-Base interactions energy: -385.229
where: short stacking energy: -151.777
Base-Backbone interact. energy: -0.001
local terms energy: -156.875316
where:
bonds (distance) C4'-P energy: -25.925
bonds (distance) P-C4' energy: -26.398
flat angles C4'-P-C4' energy: -30.873
flat angles P-C4'-P energy: -23.450
tors. eta vs tors. theta energy: -50.229
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 201
Temperature: 1.050000
Total energy: -511.580403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.580403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.977932 (E_RNA)
where:
Base-Base interactions energy: -364.744
where: short stacking energy: -143.072
Base-Backbone interact. energy: -0.011
local terms energy: -147.222466
where:
bonds (distance) C4'-P energy: -24.549
bonds (distance) P-C4' energy: -29.684
flat angles C4'-P-C4' energy: -23.600
flat angles P-C4'-P energy: -22.001
tors. eta vs tors. theta energy: -47.389
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 201
Temperature: 1.100000
Total energy: -516.257171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.257171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.691805 (E_RNA)
where:
Base-Base interactions energy: -374.650
where: short stacking energy: -143.896
Base-Backbone interact. energy: 0.176
local terms energy: -142.218235
where:
bonds (distance) C4'-P energy: -23.079
bonds (distance) P-C4' energy: -19.651
flat angles C4'-P-C4' energy: -32.917
flat angles P-C4'-P energy: -19.009
tors. eta vs tors. theta energy: -47.562
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: 10
=====================================
Write number: 201
Temperature: 1.150000
Total energy: -497.312001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.312001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.730807 (E_RNA)
where:
Base-Base interactions energy: -357.888
where: short stacking energy: -137.157
Base-Backbone interact. energy: -0.177
local terms energy: -139.665383
where:
bonds (distance) C4'-P energy: -24.331
bonds (distance) P-C4' energy: -18.994
flat angles C4'-P-C4' energy: -27.505
flat angles P-C4'-P energy: -22.816
tors. eta vs tors. theta energy: -46.019
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 201
Temperature: 1.200000
Total energy: -488.369358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.369358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.403930 (E_RNA)
where:
Base-Base interactions energy: -354.106
where: short stacking energy: -131.292
Base-Backbone interact. energy: -0.002
local terms energy: -134.296217
where:
bonds (distance) C4'-P energy: -21.997
bonds (distance) P-C4' energy: -20.942
flat angles C4'-P-C4' energy: -23.805
flat angles P-C4'-P energy: -23.300
tors. eta vs tors. theta energy: -44.252
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 201
Temperature: 1.250000
Total energy: -497.274944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.274944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.979717 (E_RNA)
where:
Base-Base interactions energy: -352.428
where: short stacking energy: -136.910
Base-Backbone interact. energy: -0.014
local terms energy: -145.536867
where:
bonds (distance) C4'-P energy: -26.013
bonds (distance) P-C4' energy: -25.396
flat angles C4'-P-C4' energy: -29.215
flat angles P-C4'-P energy: -21.348
tors. eta vs tors. theta energy: -43.564
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: 9, replica: 2
=====================================
Write number: 201
Temperature: 1.300000
Total energy: -418.144010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.144010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.230922 (E_RNA)
where:
Base-Base interactions energy: -300.535
where: short stacking energy: -104.674
Base-Backbone interact. energy: 0.393
local terms energy: -121.151875
where:
bonds (distance) C4'-P energy: -23.409
bonds (distance) P-C4' energy: -19.181
flat angles C4'-P-C4' energy: -27.825
flat angles P-C4'-P energy: -20.762
tors. eta vs tors. theta energy: -29.975
Dist. restrs. and SS energy: 3.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 201
Temperature: 1.350000
Total energy: -447.428849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.428849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.507770 (E_RNA)
where:
Base-Base interactions energy: -315.112
where: short stacking energy: -112.996
Base-Backbone interact. energy: 3.883
local terms energy: -137.278422
where:
bonds (distance) C4'-P energy: -27.802
bonds (distance) P-C4' energy: -27.914
flat angles C4'-P-C4' energy: -28.553
flat angles P-C4'-P energy: -17.051
tors. eta vs tors. theta energy: -35.958
Dist. restrs. and SS energy: 1.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 202
Temperature: 0.900000
Total energy: -555.723831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.723831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.049104 (E_RNA)
where:
Base-Base interactions energy: -390.507
where: short stacking energy: -151.323
Base-Backbone interact. energy: -0.001
local terms energy: -165.540278
where:
bonds (distance) C4'-P energy: -27.137
bonds (distance) P-C4' energy: -29.635
flat angles C4'-P-C4' energy: -31.969
flat angles P-C4'-P energy: -24.686
tors. eta vs tors. theta energy: -52.113
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: 2, replica: 9
=====================================
Write number: 202
Temperature: 0.950000
Total energy: -545.401142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.401142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.435601 (E_RNA)
where:
Base-Base interactions energy: -388.146
where: short stacking energy: -147.258
Base-Backbone interact. energy: -0.025
local terms energy: -158.263928
where:
bonds (distance) C4'-P energy: -27.704
bonds (distance) P-C4' energy: -32.872
flat angles C4'-P-C4' energy: -29.693
flat angles P-C4'-P energy: -18.242
tors. eta vs tors. theta energy: -49.754
Dist. restrs. and SS energy: 1.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 202
Temperature: 1.000000
Total energy: -526.531277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.531277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.632203 (E_RNA)
where:
Base-Base interactions energy: -374.173
where: short stacking energy: -148.754
Base-Backbone interact. energy: -0.048
local terms energy: -153.998321
where:
bonds (distance) C4'-P energy: -24.463
bonds (distance) P-C4' energy: -23.908
flat angles C4'-P-C4' energy: -32.872
flat angles P-C4'-P energy: -21.450
tors. eta vs tors. theta energy: -51.305
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.587 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 202
Temperature: 1.050000
Total energy: -517.613977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.613977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.124286 (E_RNA)
where:
Base-Base interactions energy: -363.185
where: short stacking energy: -144.759
Base-Backbone interact. energy: -0.010
local terms energy: -154.949401
where:
bonds (distance) C4'-P energy: -28.044
bonds (distance) P-C4' energy: -24.733
flat angles C4'-P-C4' energy: -31.069
flat angles P-C4'-P energy: -20.833
tors. eta vs tors. theta energy: -50.271
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 202
Temperature: 1.100000
Total energy: -524.748022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.748022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.052257 (E_RNA)
where:
Base-Base interactions energy: -376.016
where: short stacking energy: -147.207
Base-Backbone interact. energy: -0.001
local terms energy: -149.094169
where:
bonds (distance) C4'-P energy: -24.038
bonds (distance) P-C4' energy: -28.275
flat angles C4'-P-C4' energy: -31.141
flat angles P-C4'-P energy: -19.015
tors. eta vs tors. theta energy: -46.625
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 202
Temperature: 1.150000
Total energy: -494.317634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.317634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.942338 (E_RNA)
where:
Base-Base interactions energy: -352.962
where: short stacking energy: -136.266
Base-Backbone interact. energy: -0.541
local terms energy: -141.479955
where:
bonds (distance) C4'-P energy: -22.339
bonds (distance) P-C4' energy: -26.023
flat angles C4'-P-C4' energy: -26.361
flat angles P-C4'-P energy: -21.192
tors. eta vs tors. theta energy: -45.565
Dist. restrs. and SS energy: 0.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 202
Temperature: 1.200000
Total energy: -499.767567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.767567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.413205 (E_RNA)
where:
Base-Base interactions energy: -365.657
where: short stacking energy: -147.451
Base-Backbone interact. energy: -0.793
local terms energy: -133.963082
where:
bonds (distance) C4'-P energy: -18.785
bonds (distance) P-C4' energy: -15.946
flat angles C4'-P-C4' energy: -28.829
flat angles P-C4'-P energy: -21.472
tors. eta vs tors. theta energy: -48.931
Dist. restrs. and SS energy: 0.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 202
Temperature: 1.250000
Total energy: -497.971157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.971157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.486191 (E_RNA)
where:
Base-Base interactions energy: -374.366
where: short stacking energy: -140.846
Base-Backbone interact. energy: -0.140
local terms energy: -123.980190
where:
bonds (distance) C4'-P energy: -16.240
bonds (distance) P-C4' energy: -23.774
flat angles C4'-P-C4' energy: -24.124
flat angles P-C4'-P energy: -13.876
tors. eta vs tors. theta energy: -45.967
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 202
Temperature: 1.300000
Total energy: -432.587328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.587328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.750510 (E_RNA)
where:
Base-Base interactions energy: -306.236
where: short stacking energy: -111.368
Base-Backbone interact. energy: -1.350
local terms energy: -127.163984
where:
bonds (distance) C4'-P energy: -18.392
bonds (distance) P-C4' energy: -28.919
flat angles C4'-P-C4' energy: -25.023
flat angles P-C4'-P energy: -21.208
tors. eta vs tors. theta energy: -33.622
Dist. restrs. and SS energy: 2.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 202
Temperature: 1.350000
Total energy: -392.523722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.523722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.970588 (E_RNA)
where:
Base-Base interactions energy: -270.909
where: short stacking energy: -102.154
Base-Backbone interact. energy: -1.501
local terms energy: -123.648621
where:
bonds (distance) C4'-P energy: -25.373
bonds (distance) P-C4' energy: -31.059
flat angles C4'-P-C4' energy: -26.810
flat angles P-C4'-P energy: -12.821
tors. eta vs tors. theta energy: -27.586
Dist. restrs. and SS energy: 3.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 203
Temperature: 0.900000
Total energy: -553.683819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.683819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.989272 (E_RNA)
where:
Base-Base interactions energy: -390.261
where: short stacking energy: -156.994
Base-Backbone interact. energy: -0.004
local terms energy: -163.724077
where:
bonds (distance) C4'-P energy: -28.473
bonds (distance) P-C4' energy: -32.777
flat angles C4'-P-C4' energy: -30.944
flat angles P-C4'-P energy: -23.101
tors. eta vs tors. theta energy: -48.429
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 203
Temperature: 0.950000
Total energy: -543.803990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.803990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.059904 (E_RNA)
where:
Base-Base interactions energy: -391.711
where: short stacking energy: -149.430
Base-Backbone interact. energy: -0.009
local terms energy: -152.339159
where:
bonds (distance) C4'-P energy: -27.377
bonds (distance) P-C4' energy: -28.448
flat angles C4'-P-C4' energy: -27.214
flat angles P-C4'-P energy: -22.211
tors. eta vs tors. theta energy: -47.089
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 203
Temperature: 1.000000
Total energy: -533.792690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.792690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.202675 (E_RNA)
where:
Base-Base interactions energy: -381.253
where: short stacking energy: -146.476
Base-Backbone interact. energy: -0.015
local terms energy: -153.927921
where:
bonds (distance) C4'-P energy: -22.501
bonds (distance) P-C4' energy: -32.541
flat angles C4'-P-C4' energy: -31.062
flat angles P-C4'-P energy: -18.994
tors. eta vs tors. theta energy: -48.830
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.993 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 203
Temperature: 1.050000
Total energy: -526.645796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.645796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.198088 (E_RNA)
where:
Base-Base interactions energy: -375.132
where: short stacking energy: -151.492
Base-Backbone interact. energy: -0.005
local terms energy: -152.060681
where:
bonds (distance) C4'-P energy: -22.625
bonds (distance) P-C4' energy: -27.968
flat angles C4'-P-C4' energy: -31.236
flat angles P-C4'-P energy: -20.590
tors. eta vs tors. theta energy: -49.642
Dist. restrs. and SS energy: 0.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 203
Temperature: 1.100000
Total energy: -519.358236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.358236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.380539 (E_RNA)
where:
Base-Base interactions energy: -374.988
where: short stacking energy: -144.608
Base-Backbone interact. energy: -0.004
local terms energy: -145.388397
where:
bonds (distance) C4'-P energy: -28.117
bonds (distance) P-C4' energy: -23.738
flat angles C4'-P-C4' energy: -28.745
flat angles P-C4'-P energy: -15.173
tors. eta vs tors. theta energy: -49.614
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: 6, replica: 3
=====================================
Write number: 203
Temperature: 1.150000
Total energy: -510.980099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.980099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.219625 (E_RNA)
where:
Base-Base interactions energy: -366.848
where: short stacking energy: -143.620
Base-Backbone interact. energy: -0.020
local terms energy: -144.351868
where:
bonds (distance) C4'-P energy: -14.277
bonds (distance) P-C4' energy: -25.282
flat angles C4'-P-C4' energy: -33.877
flat angles P-C4'-P energy: -22.692
tors. eta vs tors. theta energy: -48.224
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 203
Temperature: 1.200000
Total energy: -499.625002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.625002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.016110 (E_RNA)
where:
Base-Base interactions energy: -355.008
where: short stacking energy: -140.380
Base-Backbone interact. energy: 0.865
local terms energy: -145.873605
where:
bonds (distance) C4'-P energy: -27.854
bonds (distance) P-C4' energy: -18.729
flat angles C4'-P-C4' energy: -30.989
flat angles P-C4'-P energy: -26.219
tors. eta vs tors. theta energy: -42.082
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 203
Temperature: 1.250000
Total energy: -422.250632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.250632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.674985 (E_RNA)
where:
Base-Base interactions energy: -289.990
where: short stacking energy: -108.241
Base-Backbone interact. energy: 1.482
local terms energy: -136.534303
where:
bonds (distance) C4'-P energy: -23.564
bonds (distance) P-C4' energy: -29.433
flat angles C4'-P-C4' energy: -29.391
flat angles P-C4'-P energy: -22.263
tors. eta vs tors. theta energy: -31.883
Dist. restrs. and SS energy: 2.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 203
Temperature: 1.300000
Total energy: -478.776303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.776303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.308915 (E_RNA)
where:
Base-Base interactions energy: -350.972
where: short stacking energy: -131.002
Base-Backbone interact. energy: -0.028
local terms energy: -128.311426
where:
bonds (distance) C4'-P energy: -19.147
bonds (distance) P-C4' energy: -19.130
flat angles C4'-P-C4' energy: -31.260
flat angles P-C4'-P energy: -17.404
tors. eta vs tors. theta energy: -41.371
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 203
Temperature: 1.350000
Total energy: -398.577523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.577523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.837249 (E_RNA)
where:
Base-Base interactions energy: -288.266
where: short stacking energy: -108.402
Base-Backbone interact. energy: 2.694
local terms energy: -117.265769
where:
bonds (distance) C4'-P energy: -14.106
bonds (distance) P-C4' energy: -29.579
flat angles C4'-P-C4' energy: -24.547
flat angles P-C4'-P energy: -13.837
tors. eta vs tors. theta energy: -35.197
Dist. restrs. and SS energy: 4.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 204
Temperature: 0.900000
Total energy: -540.036521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.036521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.160391 (E_RNA)
where:
Base-Base interactions energy: -375.112
where: short stacking energy: -149.383
Base-Backbone interact. energy: -0.147
local terms energy: -164.902171
where:
bonds (distance) C4'-P energy: -29.012
bonds (distance) P-C4' energy: -32.560
flat angles C4'-P-C4' energy: -32.278
flat angles P-C4'-P energy: -23.575
tors. eta vs tors. theta energy: -47.477
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 204
Temperature: 0.950000
Total energy: -539.763483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.763483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.963160 (E_RNA)
where:
Base-Base interactions energy: -383.891
where: short stacking energy: -157.032
Base-Backbone interact. energy: -0.122
local terms energy: -156.777831
where:
bonds (distance) C4'-P energy: -21.931
bonds (distance) P-C4' energy: -27.356
flat angles C4'-P-C4' energy: -34.500
flat angles P-C4'-P energy: -24.338
tors. eta vs tors. theta energy: -48.653
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 204
Temperature: 1.000000
Total energy: -533.347131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.347131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.487594 (E_RNA)
where:
Base-Base interactions energy: -377.804
where: short stacking energy: -146.726
Base-Backbone interact. energy: 0.917
local terms energy: -159.158249
where:
bonds (distance) C4'-P energy: -26.496
bonds (distance) P-C4' energy: -24.201
flat angles C4'-P-C4' energy: -32.311
flat angles P-C4'-P energy: -27.252
tors. eta vs tors. theta energy: -48.898
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.558 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 204
Temperature: 1.050000
Total energy: -517.777365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.777365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.214539 (E_RNA)
where:
Base-Base interactions energy: -375.104
where: short stacking energy: -147.382
Base-Backbone interact. energy: 0.538
local terms energy: -145.316401
where:
bonds (distance) C4'-P energy: -20.049
bonds (distance) P-C4' energy: -30.903
flat angles C4'-P-C4' energy: -28.775
flat angles P-C4'-P energy: -23.045
tors. eta vs tors. theta energy: -42.544
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.667 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 204
Temperature: 1.100000
Total energy: -516.628184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.628184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.105973 (E_RNA)
where:
Base-Base interactions energy: -375.443
where: short stacking energy: -144.320
Base-Backbone interact. energy: -0.002
local terms energy: -143.063166
where:
bonds (distance) C4'-P energy: -18.658
bonds (distance) P-C4' energy: -22.889
flat angles C4'-P-C4' energy: -29.472
flat angles P-C4'-P energy: -22.269
tors. eta vs tors. theta energy: -49.775
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.402 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 204
Temperature: 1.150000
Total energy: -509.106329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.106329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.402884 (E_RNA)
where:
Base-Base interactions energy: -370.459
where: short stacking energy: -146.856
Base-Backbone interact. energy: -0.024
local terms energy: -138.919792
where:
bonds (distance) C4'-P energy: -24.382
bonds (distance) P-C4' energy: -26.969
flat angles C4'-P-C4' energy: -24.315
flat angles P-C4'-P energy: -15.263
tors. eta vs tors. theta energy: -47.990
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 204
Temperature: 1.200000
Total energy: -494.251104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.251104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.971461 (E_RNA)
where:
Base-Base interactions energy: -352.371
where: short stacking energy: -139.108
Base-Backbone interact. energy: -0.014
local terms energy: -142.585969
where:
bonds (distance) C4'-P energy: -24.232
bonds (distance) P-C4' energy: -27.450
flat angles C4'-P-C4' energy: -28.222
flat angles P-C4'-P energy: -18.405
tors. eta vs tors. theta energy: -44.276
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: 8, replica: 7
=====================================
Write number: 204
Temperature: 1.250000
Total energy: -428.828578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.828578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.148740 (E_RNA)
where:
Base-Base interactions energy: -302.704
where: short stacking energy: -105.286
Base-Backbone interact. energy: 0.870
local terms energy: -130.314586
where:
bonds (distance) C4'-P energy: -26.592
bonds (distance) P-C4' energy: -17.878
flat angles C4'-P-C4' energy: -26.620
flat angles P-C4'-P energy: -23.361
tors. eta vs tors. theta energy: -35.863
Dist. restrs. and SS energy: 3.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 204
Temperature: 1.300000
Total energy: -481.896464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.896464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.134124 (E_RNA)
where:
Base-Base interactions energy: -361.965
where: short stacking energy: -135.654
Base-Backbone interact. energy: 0.566
local terms energy: -120.735943
where:
bonds (distance) C4'-P energy: -15.943
bonds (distance) P-C4' energy: -12.798
flat angles C4'-P-C4' energy: -24.566
flat angles P-C4'-P energy: -26.184
tors. eta vs tors. theta energy: -41.246
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 204
Temperature: 1.350000
Total energy: -391.145375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.145375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.695679 (E_RNA)
where:
Base-Base interactions energy: -275.374
where: short stacking energy: -101.034
Base-Backbone interact. energy: -0.008
local terms energy: -121.314263
where:
bonds (distance) C4'-P energy: -20.641
bonds (distance) P-C4' energy: -24.101
flat angles C4'-P-C4' energy: -24.340
flat angles P-C4'-P energy: -18.144
tors. eta vs tors. theta energy: -34.088
Dist. restrs. and SS energy: 5.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 205
Temperature: 0.900000
Total energy: -543.898519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.898519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.458074 (E_RNA)
where:
Base-Base interactions energy: -384.451
where: short stacking energy: -151.302
Base-Backbone interact. energy: -0.006
local terms energy: -160.001036
where:
bonds (distance) C4'-P energy: -28.751
bonds (distance) P-C4' energy: -27.263
flat angles C4'-P-C4' energy: -31.199
flat angles P-C4'-P energy: -24.239
tors. eta vs tors. theta energy: -48.549
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 205
Temperature: 0.950000
Total energy: -545.026834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.026834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.188894 (E_RNA)
where:
Base-Base interactions energy: -382.550
where: short stacking energy: -151.850
Base-Backbone interact. energy: -0.110
local terms energy: -162.528945
where:
bonds (distance) C4'-P energy: -29.482
bonds (distance) P-C4' energy: -31.579
flat angles C4'-P-C4' energy: -33.724
flat angles P-C4'-P energy: -18.260
tors. eta vs tors. theta energy: -49.484
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 205
Temperature: 1.000000
Total energy: -532.214614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.214614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.622667 (E_RNA)
where:
Base-Base interactions energy: -373.244
where: short stacking energy: -144.317
Base-Backbone interact. energy: -0.002
local terms energy: -160.853644
where:
bonds (distance) C4'-P energy: -26.968
bonds (distance) P-C4' energy: -28.012
flat angles C4'-P-C4' energy: -30.331
flat angles P-C4'-P energy: -25.447
tors. eta vs tors. theta energy: -50.097
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.478 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 205
Temperature: 1.050000
Total energy: -534.150594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.150594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.306991 (E_RNA)
where:
Base-Base interactions energy: -381.467
where: short stacking energy: -143.785
Base-Backbone interact. energy: -0.001
local terms energy: -154.431187
where:
bonds (distance) C4'-P energy: -29.441
bonds (distance) P-C4' energy: -15.863
flat angles C4'-P-C4' energy: -32.956
flat angles P-C4'-P energy: -23.977
tors. eta vs tors. theta energy: -52.195
Dist. restrs. and SS energy: 1.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 205
Temperature: 1.100000
Total energy: -502.345735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.345735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.538672 (E_RNA)
where:
Base-Base interactions energy: -360.432
where: short stacking energy: -138.989
Base-Backbone interact. energy: -0.019
local terms energy: -142.087746
where:
bonds (distance) C4'-P energy: -25.292
bonds (distance) P-C4' energy: -20.158
flat angles C4'-P-C4' energy: -29.262
flat angles P-C4'-P energy: -17.809
tors. eta vs tors. theta energy: -49.567
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 205
Temperature: 1.150000
Total energy: -498.778442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.778442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.647448 (E_RNA)
where:
Base-Base interactions energy: -352.670
where: short stacking energy: -137.011
Base-Backbone interact. energy: -0.034
local terms energy: -146.942771
where:
bonds (distance) C4'-P energy: -22.156
bonds (distance) P-C4' energy: -27.521
flat angles C4'-P-C4' energy: -27.781
flat angles P-C4'-P energy: -24.254
tors. eta vs tors. theta energy: -45.230
Dist. restrs. and SS energy: 0.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 205
Temperature: 1.200000
Total energy: -493.336181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.336181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.127800 (E_RNA)
where:
Base-Base interactions energy: -354.497
where: short stacking energy: -133.800
Base-Backbone interact. energy: -0.006
local terms energy: -139.624658
where:
bonds (distance) C4'-P energy: -24.968
bonds (distance) P-C4' energy: -18.642
flat angles C4'-P-C4' energy: -28.066
flat angles P-C4'-P energy: -23.059
tors. eta vs tors. theta energy: -44.889
Dist. restrs. and SS energy: 0.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 205
Temperature: 1.250000
Total energy: -494.484068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.484068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.913881 (E_RNA)
where:
Base-Base interactions energy: -354.847
where: short stacking energy: -134.706
Base-Backbone interact. energy: -0.090
local terms energy: -139.976345
where:
bonds (distance) C4'-P energy: -22.502
bonds (distance) P-C4' energy: -19.764
flat angles C4'-P-C4' energy: -32.674
flat angles P-C4'-P energy: -20.084
tors. eta vs tors. theta energy: -44.953
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: 9, replica: 7
=====================================
Write number: 205
Temperature: 1.300000
Total energy: -419.722062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.722062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.684207 (E_RNA)
where:
Base-Base interactions energy: -299.348
where: short stacking energy: -103.486
Base-Backbone interact. energy: 1.203
local terms energy: -122.539408
where:
bonds (distance) C4'-P energy: -26.724
bonds (distance) P-C4' energy: -25.059
flat angles C4'-P-C4' energy: -22.143
flat angles P-C4'-P energy: -15.507
tors. eta vs tors. theta energy: -33.106
Dist. restrs. and SS energy: 0.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 205
Temperature: 1.350000
Total energy: -385.212233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.212233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.659405 (E_RNA)
where:
Base-Base interactions energy: -279.146
where: short stacking energy: -100.000
Base-Backbone interact. energy: -0.333
local terms energy: -110.180559
where:
bonds (distance) C4'-P energy: -16.701
bonds (distance) P-C4' energy: -24.154
flat angles C4'-P-C4' energy: -21.039
flat angles P-C4'-P energy: -19.011
tors. eta vs tors. theta energy: -29.277
Dist. restrs. and SS energy: 4.447 (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: 4
=====================================
Write number: 206
Temperature: 0.900000
Total energy: -551.484947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.484947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.114528 (E_RNA)
where:
Base-Base interactions energy: -385.263
where: short stacking energy: -156.649
Base-Backbone interact. energy: -0.001
local terms energy: -166.850440
where:
bonds (distance) C4'-P energy: -30.275
bonds (distance) P-C4' energy: -28.109
flat angles C4'-P-C4' energy: -31.470
flat angles P-C4'-P energy: -27.159
tors. eta vs tors. theta energy: -49.837
Dist. restrs. and SS energy: 0.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 206
Temperature: 0.950000
Total energy: -549.949400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.949400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.315811 (E_RNA)
where:
Base-Base interactions energy: -387.209
where: short stacking energy: -158.826
Base-Backbone interact. energy: -0.003
local terms energy: -163.103921
where:
bonds (distance) C4'-P energy: -29.284
bonds (distance) P-C4' energy: -32.157
flat angles C4'-P-C4' energy: -28.466
flat angles P-C4'-P energy: -23.228
tors. eta vs tors. theta energy: -49.970
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 206
Temperature: 1.000000
Total energy: -537.732385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.732385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.848561 (E_RNA)
where:
Base-Base interactions energy: -377.383
where: short stacking energy: -150.344
Base-Backbone interact. energy: -0.006
local terms energy: -160.471560
where:
bonds (distance) C4'-P energy: -29.807
bonds (distance) P-C4' energy: -28.397
flat angles C4'-P-C4' energy: -29.105
flat angles P-C4'-P energy: -25.226
tors. eta vs tors. theta energy: -47.936
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 206
Temperature: 1.050000
Total energy: -529.987260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.987260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.356632 (E_RNA)
where:
Base-Base interactions energy: -368.646
where: short stacking energy: -141.604
Base-Backbone interact. energy: -0.165
local terms energy: -163.888274
where:
bonds (distance) C4'-P energy: -27.340
bonds (distance) P-C4' energy: -28.164
flat angles C4'-P-C4' energy: -32.277
flat angles P-C4'-P energy: -28.220
tors. eta vs tors. theta energy: -47.888
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.343 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 206
Temperature: 1.100000
Total energy: -510.947291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.947291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.477542 (E_RNA)
where:
Base-Base interactions energy: -350.597
where: short stacking energy: -138.037
Base-Backbone interact. energy: -0.102
local terms energy: -160.778147
where:
bonds (distance) C4'-P energy: -28.591
bonds (distance) P-C4' energy: -30.097
flat angles C4'-P-C4' energy: -32.376
flat angles P-C4'-P energy: -20.346
tors. eta vs tors. theta energy: -49.368
Dist. restrs. and SS energy: 0.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 206
Temperature: 1.150000
Total energy: -510.308411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.308411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.133670 (E_RNA)
where:
Base-Base interactions energy: -354.753
where: short stacking energy: -135.708
Base-Backbone interact. energy: -0.013
local terms energy: -156.367898
where:
bonds (distance) C4'-P energy: -26.496
bonds (distance) P-C4' energy: -33.655
flat angles C4'-P-C4' energy: -32.742
flat angles P-C4'-P energy: -20.528
tors. eta vs tors. theta energy: -42.947
Dist. restrs. and SS energy: 0.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 206
Temperature: 1.200000
Total energy: -499.600228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.600228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.078382 (E_RNA)
where:
Base-Base interactions energy: -371.526
where: short stacking energy: -146.256
Base-Backbone interact. energy: -0.001
local terms energy: -128.551295
where:
bonds (distance) C4'-P energy: -22.166
bonds (distance) P-C4' energy: -14.167
flat angles C4'-P-C4' energy: -29.463
flat angles P-C4'-P energy: -19.421
tors. eta vs tors. theta energy: -43.334
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 206
Temperature: 1.250000
Total energy: -491.755079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.755079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.742199 (E_RNA)
where:
Base-Base interactions energy: -349.269
where: short stacking energy: -136.728
Base-Backbone interact. energy: -0.001
local terms energy: -143.472574
where:
bonds (distance) C4'-P energy: -23.324
bonds (distance) P-C4' energy: -26.436
flat angles C4'-P-C4' energy: -28.367
flat angles P-C4'-P energy: -19.915
tors. eta vs tors. theta energy: -45.432
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: 9, replica: 7
=====================================
Write number: 206
Temperature: 1.300000
Total energy: -421.136825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.136825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.416739 (E_RNA)
where:
Base-Base interactions energy: -310.908
where: short stacking energy: -118.050
Base-Backbone interact. energy: 2.718
local terms energy: -118.228985
where:
bonds (distance) C4'-P energy: -17.554
bonds (distance) P-C4' energy: -28.398
flat angles C4'-P-C4' energy: -22.002
flat angles P-C4'-P energy: -15.250
tors. eta vs tors. theta energy: -35.024
Dist. restrs. and SS energy: 5.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 206
Temperature: 1.350000
Total energy: -401.570712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.570712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.581082 (E_RNA)
where:
Base-Base interactions energy: -280.850
where: short stacking energy: -90.194
Base-Backbone interact. energy: -0.019
local terms energy: -121.712849
where:
bonds (distance) C4'-P energy: -25.456
bonds (distance) P-C4' energy: -28.123
flat angles C4'-P-C4' energy: -23.791
flat angles P-C4'-P energy: -17.044
tors. eta vs tors. theta energy: -27.299
Dist. restrs. and SS energy: 1.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 207
Temperature: 0.900000
Total energy: -548.310817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.310817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.663225 (E_RNA)
where:
Base-Base interactions energy: -389.485
where: short stacking energy: -151.140
Base-Backbone interact. energy: -0.241
local terms energy: -159.033395
where:
bonds (distance) C4'-P energy: -21.900
bonds (distance) P-C4' energy: -25.688
flat angles C4'-P-C4' energy: -36.117
flat angles P-C4'-P energy: -25.150
tors. eta vs tors. theta energy: -50.178
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 207
Temperature: 0.950000
Total energy: -548.123444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.123444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.667462 (E_RNA)
where:
Base-Base interactions energy: -396.480
where: short stacking energy: -154.309
Base-Backbone interact. energy: -0.123
local terms energy: -152.064238
where:
bonds (distance) C4'-P energy: -18.228
bonds (distance) P-C4' energy: -29.899
flat angles C4'-P-C4' energy: -31.451
flat angles P-C4'-P energy: -24.183
tors. eta vs tors. theta energy: -48.303
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: 3, replica: 3
=====================================
Write number: 207
Temperature: 1.000000
Total energy: -533.884849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.884849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.405857 (E_RNA)
where:
Base-Base interactions energy: -380.623
where: short stacking energy: -155.047
Base-Backbone interact. energy: -0.008
local terms energy: -153.901034
where:
bonds (distance) C4'-P energy: -23.841
bonds (distance) P-C4' energy: -22.080
flat angles C4'-P-C4' energy: -33.368
flat angles P-C4'-P energy: -22.566
tors. eta vs tors. theta energy: -52.045
Dist. restrs. and SS energy: 0.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 207
Temperature: 1.050000
Total energy: -526.476273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.476273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.711339 (E_RNA)
where:
Base-Base interactions energy: -378.281
where: short stacking energy: -150.017
Base-Backbone interact. energy: -0.489
local terms energy: -148.648719
where:
bonds (distance) C4'-P energy: -22.781
bonds (distance) P-C4' energy: -27.130
flat angles C4'-P-C4' energy: -30.072
flat angles P-C4'-P energy: -19.108
tors. eta vs tors. theta energy: -49.556
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 207
Temperature: 1.100000
Total energy: -521.557842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.557842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.382518 (E_RNA)
where:
Base-Base interactions energy: -372.699
where: short stacking energy: -144.352
Base-Backbone interact. energy: -0.304
local terms energy: -153.357748
where:
bonds (distance) C4'-P energy: -30.529
bonds (distance) P-C4' energy: -25.481
flat angles C4'-P-C4' energy: -29.467
flat angles P-C4'-P energy: -20.932
tors. eta vs tors. theta energy: -46.949
Dist. restrs. and SS energy: 0.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.978 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 207
Temperature: 1.150000
Total energy: -505.694523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.694523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.975660 (E_RNA)
where:
Base-Base interactions energy: -370.421
where: short stacking energy: -145.795
Base-Backbone interact. energy: -0.595
local terms energy: -134.959323
where:
bonds (distance) C4'-P energy: -20.669
bonds (distance) P-C4' energy: -21.480
flat angles C4'-P-C4' energy: -27.622
flat angles P-C4'-P energy: -20.275
tors. eta vs tors. theta energy: -44.914
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 207
Temperature: 1.200000
Total energy: -490.056655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.056655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.513632 (E_RNA)
where:
Base-Base interactions energy: -357.915
where: short stacking energy: -136.594
Base-Backbone interact. energy: -0.075
local terms energy: -132.524422
where:
bonds (distance) C4'-P energy: -26.802
bonds (distance) P-C4' energy: -22.181
flat angles C4'-P-C4' energy: -23.207
flat angles P-C4'-P energy: -16.056
tors. eta vs tors. theta energy: -44.278
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: 6
=====================================
Write number: 207
Temperature: 1.250000
Total energy: -498.437205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.437205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.033453 (E_RNA)
where:
Base-Base interactions energy: -358.253
where: short stacking energy: -144.120
Base-Backbone interact. energy: -0.002
local terms energy: -140.778458
where:
bonds (distance) C4'-P energy: -26.289
bonds (distance) P-C4' energy: -21.320
flat angles C4'-P-C4' energy: -34.525
flat angles P-C4'-P energy: -11.888
tors. eta vs tors. theta energy: -46.756
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: 9, replica: 7
=====================================
Write number: 207
Temperature: 1.300000
Total energy: -424.773136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.773136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.111315 (E_RNA)
where:
Base-Base interactions energy: -307.365
where: short stacking energy: -111.088
Base-Backbone interact. energy: 0.121
local terms energy: -121.867707
where:
bonds (distance) C4'-P energy: -20.608
bonds (distance) P-C4' energy: -26.061
flat angles C4'-P-C4' energy: -24.495
flat angles P-C4'-P energy: -15.199
tors. eta vs tors. theta energy: -35.506
Dist. restrs. and SS energy: 4.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 207
Temperature: 1.350000
Total energy: -409.503474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.503474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.554565 (E_RNA)
where:
Base-Base interactions energy: -303.926
where: short stacking energy: -108.630
Base-Backbone interact. energy: 4.915
local terms energy: -111.543376
where:
bonds (distance) C4'-P energy: -17.484
bonds (distance) P-C4' energy: -20.125
flat angles C4'-P-C4' energy: -27.161
flat angles P-C4'-P energy: -18.847
tors. eta vs tors. theta energy: -27.926
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: 1, replica: 8
=====================================
Write number: 208
Temperature: 0.900000
Total energy: -551.766471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.766471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.482996 (E_RNA)
where:
Base-Base interactions energy: -392.434
where: short stacking energy: -153.819
Base-Backbone interact. energy: -0.151
local terms energy: -162.687598
where:
bonds (distance) C4'-P energy: -28.694
bonds (distance) P-C4' energy: -26.356
flat angles C4'-P-C4' energy: -32.535
flat angles P-C4'-P energy: -23.449
tors. eta vs tors. theta energy: -51.654
Dist. restrs. and SS energy: 0.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.789 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 208
Temperature: 0.950000
Total energy: -537.975163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.975163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.069914 (E_RNA)
where:
Base-Base interactions energy: -384.460
where: short stacking energy: -157.024
Base-Backbone interact. energy: -0.044
local terms energy: -153.566213
where:
bonds (distance) C4'-P energy: -25.635
bonds (distance) P-C4' energy: -23.058
flat angles C4'-P-C4' energy: -32.400
flat angles P-C4'-P energy: -23.600
tors. eta vs tors. theta energy: -48.874
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 208
Temperature: 1.000000
Total energy: -528.257478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.257478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.610202 (E_RNA)
where:
Base-Base interactions energy: -372.580
where: short stacking energy: -153.763
Base-Backbone interact. energy: 0.229
local terms energy: -156.259207
where:
bonds (distance) C4'-P energy: -24.988
bonds (distance) P-C4' energy: -25.584
flat angles C4'-P-C4' energy: -32.791
flat angles P-C4'-P energy: -21.924
tors. eta vs tors. theta energy: -50.972
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 208
Temperature: 1.050000
Total energy: -521.994061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.994061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.235843 (E_RNA)
where:
Base-Base interactions energy: -373.171
where: short stacking energy: -152.197
Base-Backbone interact. energy: -0.039
local terms energy: -149.026447
where:
bonds (distance) C4'-P energy: -27.656
bonds (distance) P-C4' energy: -20.714
flat angles C4'-P-C4' energy: -31.461
flat angles P-C4'-P energy: -21.594
tors. eta vs tors. theta energy: -47.602
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 208
Temperature: 1.100000
Total energy: -513.300184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.300184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.507113 (E_RNA)
where:
Base-Base interactions energy: -359.948
where: short stacking energy: -135.634
Base-Backbone interact. energy: -0.162
local terms energy: -153.396664
where:
bonds (distance) C4'-P energy: -23.166
bonds (distance) P-C4' energy: -22.766
flat angles C4'-P-C4' energy: -30.915
flat angles P-C4'-P energy: -27.261
tors. eta vs tors. theta energy: -49.289
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 208
Temperature: 1.150000
Total energy: -502.225795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.225795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.899359 (E_RNA)
where:
Base-Base interactions energy: -366.520
where: short stacking energy: -145.118
Base-Backbone interact. energy: -0.066
local terms energy: -138.929113
where:
bonds (distance) C4'-P energy: -21.231
bonds (distance) P-C4' energy: -26.781
flat angles C4'-P-C4' energy: -30.083
flat angles P-C4'-P energy: -15.622
tors. eta vs tors. theta energy: -45.212
Dist. restrs. and SS energy: 0.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.617 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 208
Temperature: 1.200000
Total energy: -508.105060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.105060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.408290 (E_RNA)
where:
Base-Base interactions energy: -357.592
where: short stacking energy: -134.884
Base-Backbone interact. energy: -0.171
local terms energy: -151.292225
where:
bonds (distance) C4'-P energy: -29.510
bonds (distance) P-C4' energy: -26.740
flat angles C4'-P-C4' energy: -29.552
flat angles P-C4'-P energy: -20.449
tors. eta vs tors. theta energy: -45.041
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 208
Temperature: 1.250000
Total energy: -496.786643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.786643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.226768 (E_RNA)
where:
Base-Base interactions energy: -357.194
where: short stacking energy: -134.322
Base-Backbone interact. energy: -0.010
local terms energy: -140.022334
where:
bonds (distance) C4'-P energy: -22.780
bonds (distance) P-C4' energy: -23.320
flat angles C4'-P-C4' energy: -26.417
flat angles P-C4'-P energy: -21.113
tors. eta vs tors. theta energy: -46.392
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 208
Temperature: 1.300000
Total energy: -429.118703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.118703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.430522 (E_RNA)
where:
Base-Base interactions energy: -297.763
where: short stacking energy: -117.542
Base-Backbone interact. energy: 0.750
local terms energy: -137.418759
where:
bonds (distance) C4'-P energy: -24.553
bonds (distance) P-C4' energy: -30.133
flat angles C4'-P-C4' energy: -22.381
flat angles P-C4'-P energy: -21.342
tors. eta vs tors. theta energy: -39.009
Dist. restrs. and SS energy: 4.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.001 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 208
Temperature: 1.350000
Total energy: -393.981633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.981633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.855468 (E_RNA)
where:
Base-Base interactions energy: -286.307
where: short stacking energy: -103.814
Base-Backbone interact. energy: -0.080
local terms energy: -112.467617
where:
bonds (distance) C4'-P energy: -21.319
bonds (distance) P-C4' energy: -29.520
flat angles C4'-P-C4' energy: -20.143
flat angles P-C4'-P energy: -10.603
tors. eta vs tors. theta energy: -30.883
Dist. restrs. and SS energy: 4.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 209
Temperature: 0.900000
Total energy: -549.424053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.424053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.315972 (E_RNA)
where:
Base-Base interactions energy: -382.095
where: short stacking energy: -143.823
Base-Backbone interact. energy: -0.002
local terms energy: -168.277515
where:
bonds (distance) C4'-P energy: -30.992
bonds (distance) P-C4' energy: -30.446
flat angles C4'-P-C4' energy: -33.124
flat angles P-C4'-P energy: -24.008
tors. eta vs tors. theta energy: -49.707
Dist. restrs. and SS energy: 0.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 209
Temperature: 0.950000
Total energy: -534.731920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.731920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.411707 (E_RNA)
where:
Base-Base interactions energy: -385.594
where: short stacking energy: -148.077
Base-Backbone interact. energy: -0.007
local terms energy: -157.166823
where:
bonds (distance) C4'-P energy: -25.211
bonds (distance) P-C4' energy: -29.064
flat angles C4'-P-C4' energy: -31.622
flat angles P-C4'-P energy: -21.822
tors. eta vs tors. theta energy: -49.448
Dist. restrs. and SS energy: 0.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 7.356 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 209
Temperature: 1.000000
Total energy: -524.703286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.703286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.286824 (E_RNA)
where:
Base-Base interactions energy: -368.163
where: short stacking energy: -148.504
Base-Backbone interact. energy: -0.104
local terms energy: -157.020201
where:
bonds (distance) C4'-P energy: -23.771
bonds (distance) P-C4' energy: -28.784
flat angles C4'-P-C4' energy: -33.562
flat angles P-C4'-P energy: -24.343
tors. eta vs tors. theta energy: -46.560
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 209
Temperature: 1.050000
Total energy: -526.126214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.126214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.636082 (E_RNA)
where:
Base-Base interactions energy: -381.004
where: short stacking energy: -145.055
Base-Backbone interact. energy: -0.001
local terms energy: -145.839551
where:
bonds (distance) C4'-P energy: -21.557
bonds (distance) P-C4' energy: -25.120
flat angles C4'-P-C4' energy: -31.221
flat angles P-C4'-P energy: -18.765
tors. eta vs tors. theta energy: -49.177
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 209
Temperature: 1.100000
Total energy: -514.353432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.353432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.069736 (E_RNA)
where:
Base-Base interactions energy: -355.967
where: short stacking energy: -132.344
Base-Backbone interact. energy: 0.240
local terms energy: -160.343416
where:
bonds (distance) C4'-P energy: -26.089
bonds (distance) P-C4' energy: -30.097
flat angles C4'-P-C4' energy: -35.102
flat angles P-C4'-P energy: -22.437
tors. eta vs tors. theta energy: -46.617
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: 6
=====================================
Write number: 209
Temperature: 1.150000
Total energy: -505.863441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.863441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.091838 (E_RNA)
where:
Base-Base interactions energy: -373.971
where: short stacking energy: -144.144
Base-Backbone interact. energy: -0.016
local terms energy: -132.104396
where:
bonds (distance) C4'-P energy: -29.920
bonds (distance) P-C4' energy: -20.761
flat angles C4'-P-C4' energy: -19.248
flat angles P-C4'-P energy: -17.133
tors. eta vs tors. theta energy: -45.042
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 209
Temperature: 1.200000
Total energy: -494.348309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.348309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.584062 (E_RNA)
where:
Base-Base interactions energy: -349.812
where: short stacking energy: -130.621
Base-Backbone interact. energy: -0.153
local terms energy: -144.619127
where:
bonds (distance) C4'-P energy: -22.420
bonds (distance) P-C4' energy: -28.202
flat angles C4'-P-C4' energy: -29.678
flat angles P-C4'-P energy: -19.952
tors. eta vs tors. theta energy: -44.367
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 209
Temperature: 1.250000
Total energy: -487.175022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.175022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.155507 (E_RNA)
where:
Base-Base interactions energy: -345.419
where: short stacking energy: -134.124
Base-Backbone interact. energy: 0.238
local terms energy: -144.302726
where:
bonds (distance) C4'-P energy: -25.680
bonds (distance) P-C4' energy: -29.033
flat angles C4'-P-C4' energy: -27.817
flat angles P-C4'-P energy: -16.729
tors. eta vs tors. theta energy: -45.043
Dist. restrs. and SS energy: 0.980 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.328 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 209
Temperature: 1.300000
Total energy: -421.486131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.486131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.374398 (E_RNA)
where:
Base-Base interactions energy: -310.226
where: short stacking energy: -117.481
Base-Backbone interact. energy: 1.616
local terms energy: -115.764239
where:
bonds (distance) C4'-P energy: -21.136
bonds (distance) P-C4' energy: -25.383
flat angles C4'-P-C4' energy: -27.398
flat angles P-C4'-P energy: -8.744
tors. eta vs tors. theta energy: -33.103
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: 10, replica: 7
=====================================
Write number: 209
Temperature: 1.350000
Total energy: -403.043193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.043193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.696025 (E_RNA)
where:
Base-Base interactions energy: -287.750
where: short stacking energy: -98.400
Base-Backbone interact. energy: -0.812
local terms energy: -115.134039
where:
bonds (distance) C4'-P energy: -24.506
bonds (distance) P-C4' energy: -22.848
flat angles C4'-P-C4' energy: -24.554
flat angles P-C4'-P energy: -13.710
tors. eta vs tors. theta energy: -29.516
Dist. restrs. and SS energy: 0.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 210
Temperature: 0.900000
Total energy: -548.774986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.774986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.951175 (E_RNA)
where:
Base-Base interactions energy: -390.538
where: short stacking energy: -153.811
Base-Backbone interact. energy: -0.290
local terms energy: -158.649697
where:
bonds (distance) C4'-P energy: -26.004
bonds (distance) P-C4' energy: -23.623
flat angles C4'-P-C4' energy: -32.303
flat angles P-C4'-P energy: -28.024
tors. eta vs tors. theta energy: -48.695
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 210
Temperature: 0.950000
Total energy: -542.800412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.800412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.945397 (E_RNA)
where:
Base-Base interactions energy: -391.082
where: short stacking energy: -157.082
Base-Backbone interact. energy: -0.004
local terms energy: -151.859653
where:
bonds (distance) C4'-P energy: -24.741
bonds (distance) P-C4' energy: -29.073
flat angles C4'-P-C4' energy: -28.486
flat angles P-C4'-P energy: -23.600
tors. eta vs tors. theta energy: -45.960
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 210
Temperature: 1.000000
Total energy: -541.207373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.207373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.217797 (E_RNA)
where:
Base-Base interactions energy: -382.638
where: short stacking energy: -148.520
Base-Backbone interact. energy: -0.016
local terms energy: -159.563660
where:
bonds (distance) C4'-P energy: -24.285
bonds (distance) P-C4' energy: -30.755
flat angles C4'-P-C4' energy: -30.377
flat angles P-C4'-P energy: -25.466
tors. eta vs tors. theta energy: -48.681
Dist. restrs. and SS energy: 1.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 210
Temperature: 1.050000
Total energy: -514.445824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.445824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.720825 (E_RNA)
where:
Base-Base interactions energy: -375.730
where: short stacking energy: -136.982
Base-Backbone interact. energy: -0.047
local terms energy: -138.943375
where:
bonds (distance) C4'-P energy: -15.906
bonds (distance) P-C4' energy: -22.063
flat angles C4'-P-C4' energy: -28.527
flat angles P-C4'-P energy: -25.025
tors. eta vs tors. theta energy: -47.422
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 210
Temperature: 1.100000
Total energy: -523.125297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.125297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.374094 (E_RNA)
where:
Base-Base interactions energy: -361.728
where: short stacking energy: -142.961
Base-Backbone interact. energy: -0.559
local terms energy: -161.087172
where:
bonds (distance) C4'-P energy: -27.621
bonds (distance) P-C4' energy: -30.917
flat angles C4'-P-C4' energy: -28.197
flat angles P-C4'-P energy: -27.385
tors. eta vs tors. theta energy: -46.967
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 210
Temperature: 1.150000
Total energy: -504.931337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.931337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.136904 (E_RNA)
where:
Base-Base interactions energy: -368.041
where: short stacking energy: -148.460
Base-Backbone interact. energy: -0.002
local terms energy: -137.093982
where:
bonds (distance) C4'-P energy: -23.138
bonds (distance) P-C4' energy: -23.398
flat angles C4'-P-C4' energy: -30.107
flat angles P-C4'-P energy: -18.452
tors. eta vs tors. theta energy: -41.999
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 210
Temperature: 1.200000
Total energy: -499.040537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.040537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.344800 (E_RNA)
where:
Base-Base interactions energy: -362.033
where: short stacking energy: -132.037
Base-Backbone interact. energy: -0.041
local terms energy: -137.270115
where:
bonds (distance) C4'-P energy: -26.929
bonds (distance) P-C4' energy: -14.566
flat angles C4'-P-C4' energy: -29.124
flat angles P-C4'-P energy: -18.772
tors. eta vs tors. theta energy: -47.878
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 210
Temperature: 1.250000
Total energy: -494.039135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.039135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.622107 (E_RNA)
where:
Base-Base interactions energy: -359.029
where: short stacking energy: -137.413
Base-Backbone interact. energy: -0.620
local terms energy: -135.646650
where:
bonds (distance) C4'-P energy: -19.972
bonds (distance) P-C4' energy: -19.779
flat angles C4'-P-C4' energy: -29.283
flat angles P-C4'-P energy: -21.660
tors. eta vs tors. theta energy: -44.952
Dist. restrs. and SS energy: 0.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 210
Temperature: 1.300000
Total energy: -420.228738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.228738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.019967 (E_RNA)
where:
Base-Base interactions energy: -303.154
where: short stacking energy: -109.855
Base-Backbone interact. energy: -1.070
local terms energy: -117.796536
where:
bonds (distance) C4'-P energy: -21.978
bonds (distance) P-C4' energy: -19.533
flat angles C4'-P-C4' energy: -24.984
flat angles P-C4'-P energy: -19.092
tors. eta vs tors. theta energy: -32.209
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: 10, replica: 2
=====================================
Write number: 210
Temperature: 1.350000
Total energy: -421.248443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.248443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.180773 (E_RNA)
where:
Base-Base interactions energy: -313.799
where: short stacking energy: -107.873
Base-Backbone interact. energy: 0.431
local terms energy: -108.813151
where:
bonds (distance) C4'-P energy: -13.317
bonds (distance) P-C4' energy: -16.874
flat angles C4'-P-C4' energy: -25.091
flat angles P-C4'-P energy: -22.416
tors. eta vs tors. theta energy: -31.116
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: 8
=====================================
Write number: 211
Temperature: 0.900000
Total energy: -546.372495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.372495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.824836 (E_RNA)
where:
Base-Base interactions energy: -378.802
where: short stacking energy: -152.124
Base-Backbone interact. energy: -0.252
local terms energy: -167.770537
where:
bonds (distance) C4'-P energy: -30.755
bonds (distance) P-C4' energy: -28.216
flat angles C4'-P-C4' energy: -34.042
flat angles P-C4'-P energy: -26.594
tors. eta vs tors. theta energy: -48.163
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 211
Temperature: 0.950000
Total energy: -544.537887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.537887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.677312 (E_RNA)
where:
Base-Base interactions energy: -386.737
where: short stacking energy: -150.923
Base-Backbone interact. energy: -0.003
local terms energy: -157.937452
where:
bonds (distance) C4'-P energy: -28.917
bonds (distance) P-C4' energy: -26.248
flat angles C4'-P-C4' energy: -30.980
flat angles P-C4'-P energy: -25.229
tors. eta vs tors. theta energy: -46.563
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 211
Temperature: 1.000000
Total energy: -534.095237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.095237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.373766 (E_RNA)
where:
Base-Base interactions energy: -378.262
where: short stacking energy: -149.165
Base-Backbone interact. energy: -0.195
local terms energy: -155.916752
where:
bonds (distance) C4'-P energy: -26.259
bonds (distance) P-C4' energy: -26.528
flat angles C4'-P-C4' energy: -30.644
flat angles P-C4'-P energy: -26.145
tors. eta vs tors. theta energy: -46.341
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 211
Temperature: 1.050000
Total energy: -528.617910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.617910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.745673 (E_RNA)
where:
Base-Base interactions energy: -372.776
where: short stacking energy: -147.754
Base-Backbone interact. energy: -0.003
local terms energy: -155.966992
where:
bonds (distance) C4'-P energy: -28.814
bonds (distance) P-C4' energy: -27.628
flat angles C4'-P-C4' energy: -29.983
flat angles P-C4'-P energy: -21.440
tors. eta vs tors. theta energy: -48.103
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 211
Temperature: 1.100000
Total energy: -523.298418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.298418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.706431 (E_RNA)
where:
Base-Base interactions energy: -373.062
where: short stacking energy: -138.872
Base-Backbone interact. energy: 0.374
local terms energy: -151.018566
where:
bonds (distance) C4'-P energy: -25.370
bonds (distance) P-C4' energy: -28.181
flat angles C4'-P-C4' energy: -29.338
flat angles P-C4'-P energy: -24.650
tors. eta vs tors. theta energy: -43.479
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 211
Temperature: 1.150000
Total energy: -503.031811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.031811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.058658 (E_RNA)
where:
Base-Base interactions energy: -362.534
where: short stacking energy: -137.121
Base-Backbone interact. energy: -0.109
local terms energy: -141.415584
where:
bonds (distance) C4'-P energy: -21.476
bonds (distance) P-C4' energy: -25.058
flat angles C4'-P-C4' energy: -25.937
flat angles P-C4'-P energy: -24.688
tors. eta vs tors. theta energy: -44.257
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: 7, replica: 10
=====================================
Write number: 211
Temperature: 1.200000
Total energy: -493.002479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.002479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.467515 (E_RNA)
where:
Base-Base interactions energy: -355.710
where: short stacking energy: -133.574
Base-Backbone interact. energy: -0.059
local terms energy: -137.699128
where:
bonds (distance) C4'-P energy: -24.864
bonds (distance) P-C4' energy: -19.232
flat angles C4'-P-C4' energy: -27.795
flat angles P-C4'-P energy: -24.967
tors. eta vs tors. theta energy: -40.841
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 211
Temperature: 1.250000
Total energy: -425.208218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.208218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.467249 (E_RNA)
where:
Base-Base interactions energy: -310.909
where: short stacking energy: -115.063
Base-Backbone interact. energy: 2.998
local terms energy: -120.555845
where:
bonds (distance) C4'-P energy: -25.187
bonds (distance) P-C4' energy: -20.004
flat angles C4'-P-C4' energy: -26.653
flat angles P-C4'-P energy: -15.507
tors. eta vs tors. theta energy: -33.204
Dist. restrs. and SS energy: 3.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 211
Temperature: 1.300000
Total energy: -491.498516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.498516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.731891 (E_RNA)
where:
Base-Base interactions energy: -352.295
where: short stacking energy: -140.904
Base-Backbone interact. energy: -0.011
local terms energy: -139.438378
where:
bonds (distance) C4'-P energy: -20.443
bonds (distance) P-C4' energy: -27.283
flat angles C4'-P-C4' energy: -27.960
flat angles P-C4'-P energy: -16.112
tors. eta vs tors. theta energy: -47.640
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 211
Temperature: 1.350000
Total energy: -427.830627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.830627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.505352 (E_RNA)
where:
Base-Base interactions energy: -306.154
where: short stacking energy: -108.723
Base-Backbone interact. energy: -0.937
local terms energy: -122.447570
where:
bonds (distance) C4'-P energy: -23.899
bonds (distance) P-C4' energy: -25.888
flat angles C4'-P-C4' energy: -19.213
flat angles P-C4'-P energy: -20.129
tors. eta vs tors. theta energy: -33.318
Dist. restrs. and SS energy: 1.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 212
Temperature: 0.900000
Total energy: -552.155090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.155090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.221343 (E_RNA)
where:
Base-Base interactions energy: -389.909
where: short stacking energy: -159.854
Base-Backbone interact. energy: -0.122
local terms energy: -162.599970
where:
bonds (distance) C4'-P energy: -25.701
bonds (distance) P-C4' energy: -27.684
flat angles C4'-P-C4' energy: -31.471
flat angles P-C4'-P energy: -27.744
tors. eta vs tors. theta energy: -50.000
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 212
Temperature: 0.950000
Total energy: -540.250714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.250714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.658660 (E_RNA)
where:
Base-Base interactions energy: -378.769
where: short stacking energy: -143.396
Base-Backbone interact. energy: -0.001
local terms energy: -161.889276
where:
bonds (distance) C4'-P energy: -29.249
bonds (distance) P-C4' energy: -29.166
flat angles C4'-P-C4' energy: -33.261
flat angles P-C4'-P energy: -21.750
tors. eta vs tors. theta energy: -48.463
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 212
Temperature: 1.000000
Total energy: -528.694269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.694269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.029221 (E_RNA)
where:
Base-Base interactions energy: -369.976
where: short stacking energy: -139.714
Base-Backbone interact. energy: -0.002
local terms energy: -159.051135
where:
bonds (distance) C4'-P energy: -31.352
bonds (distance) P-C4' energy: -25.635
flat angles C4'-P-C4' energy: -30.460
flat angles P-C4'-P energy: -24.740
tors. eta vs tors. theta energy: -46.863
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: 4, replica: 6
=====================================
Write number: 212
Temperature: 1.050000
Total energy: -529.899965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.899965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.201568 (E_RNA)
where:
Base-Base interactions energy: -370.979
where: short stacking energy: -143.063
Base-Backbone interact. energy: -0.007
local terms energy: -159.215846
where:
bonds (distance) C4'-P energy: -28.772
bonds (distance) P-C4' energy: -26.381
flat angles C4'-P-C4' energy: -30.488
flat angles P-C4'-P energy: -25.579
tors. eta vs tors. theta energy: -47.996
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 212
Temperature: 1.100000
Total energy: -513.838704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.838704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.142282 (E_RNA)
where:
Base-Base interactions energy: -369.423
where: short stacking energy: -145.694
Base-Backbone interact. energy: -0.017
local terms energy: -144.764541
where:
bonds (distance) C4'-P energy: -22.427
bonds (distance) P-C4' energy: -20.526
flat angles C4'-P-C4' energy: -33.684
flat angles P-C4'-P energy: -23.795
tors. eta vs tors. theta energy: -44.332
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 212
Temperature: 1.150000
Total energy: -503.854071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.854071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.243765 (E_RNA)
where:
Base-Base interactions energy: -355.028
where: short stacking energy: -140.869
Base-Backbone interact. energy: -0.010
local terms energy: -149.206228
where:
bonds (distance) C4'-P energy: -28.304
bonds (distance) P-C4' energy: -25.173
flat angles C4'-P-C4' energy: -27.461
flat angles P-C4'-P energy: -21.987
tors. eta vs tors. theta energy: -46.282
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 212
Temperature: 1.200000
Total energy: -493.564220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.564220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.341036 (E_RNA)
where:
Base-Base interactions energy: -348.641
where: short stacking energy: -141.141
Base-Backbone interact. energy: -0.001
local terms energy: -145.699120
where:
bonds (distance) C4'-P energy: -23.836
bonds (distance) P-C4' energy: -29.136
flat angles C4'-P-C4' energy: -27.813
flat angles P-C4'-P energy: -21.355
tors. eta vs tors. theta energy: -43.559
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: 8, replica: 7
=====================================
Write number: 212
Temperature: 1.250000
Total energy: -424.252127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.252127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.029345 (E_RNA)
where:
Base-Base interactions energy: -301.547
where: short stacking energy: -116.591
Base-Backbone interact. energy: -1.038
local terms energy: -122.845140
where:
bonds (distance) C4'-P energy: -17.963
bonds (distance) P-C4' energy: -31.839
flat angles C4'-P-C4' energy: -20.397
flat angles P-C4'-P energy: -19.934
tors. eta vs tors. theta energy: -32.712
Dist. restrs. and SS energy: 0.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 212
Temperature: 1.300000
Total energy: -486.431914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.431914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.648290 (E_RNA)
where:
Base-Base interactions energy: -353.985
where: short stacking energy: -134.554
Base-Backbone interact. energy: -0.254
local terms energy: -132.409349
where:
bonds (distance) C4'-P energy: -17.983
bonds (distance) P-C4' energy: -22.225
flat angles C4'-P-C4' energy: -31.763
flat angles P-C4'-P energy: -16.380
tors. eta vs tors. theta energy: -44.058
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 212
Temperature: 1.350000
Total energy: -423.806274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.806274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.662082 (E_RNA)
where:
Base-Base interactions energy: -295.588
where: short stacking energy: -109.233
Base-Backbone interact. energy: -0.297
local terms energy: -128.777742
where:
bonds (distance) C4'-P energy: -27.346
bonds (distance) P-C4' energy: -24.354
flat angles C4'-P-C4' energy: -27.404
flat angles P-C4'-P energy: -20.558
tors. eta vs tors. theta energy: -29.116
Dist. restrs. and SS energy: 0.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 213
Temperature: 0.900000
Total energy: -552.893023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.893023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.999010 (E_RNA)
where:
Base-Base interactions energy: -386.665
where: short stacking energy: -157.109
Base-Backbone interact. energy: -0.631
local terms energy: -165.703047
where:
bonds (distance) C4'-P energy: -28.201
bonds (distance) P-C4' energy: -30.345
flat angles C4'-P-C4' energy: -35.056
flat angles P-C4'-P energy: -21.076
tors. eta vs tors. theta energy: -51.024
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 213
Temperature: 0.950000
Total energy: -536.633338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.633338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.881061 (E_RNA)
where:
Base-Base interactions energy: -379.065
where: short stacking energy: -153.688
Base-Backbone interact. energy: -0.001
local terms energy: -157.814944
where:
bonds (distance) C4'-P energy: -29.058
bonds (distance) P-C4' energy: -22.230
flat angles C4'-P-C4' energy: -34.750
flat angles P-C4'-P energy: -23.920
tors. eta vs tors. theta energy: -47.857
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 213
Temperature: 1.000000
Total energy: -532.061390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.061390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.409097 (E_RNA)
where:
Base-Base interactions energy: -376.275
where: short stacking energy: -150.067
Base-Backbone interact. energy: -0.003
local terms energy: -156.131143
where:
bonds (distance) C4'-P energy: -27.841
bonds (distance) P-C4' energy: -27.968
flat angles C4'-P-C4' energy: -29.231
flat angles P-C4'-P energy: -20.183
tors. eta vs tors. theta energy: -50.909
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: 4, replica: 6
=====================================
Write number: 213
Temperature: 1.050000
Total energy: -518.427087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.427087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.743320 (E_RNA)
where:
Base-Base interactions energy: -371.520
where: short stacking energy: -147.274
Base-Backbone interact. energy: -0.309
local terms energy: -146.914748
where:
bonds (distance) C4'-P energy: -30.879
bonds (distance) P-C4' energy: -19.797
flat angles C4'-P-C4' energy: -28.530
flat angles P-C4'-P energy: -20.553
tors. eta vs tors. theta energy: -47.155
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 213
Temperature: 1.100000
Total energy: -520.619883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.619883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.941320 (E_RNA)
where:
Base-Base interactions energy: -377.684
where: short stacking energy: -146.523
Base-Backbone interact. energy: -0.136
local terms energy: -143.120959
where:
bonds (distance) C4'-P energy: -24.843
bonds (distance) P-C4' energy: -29.251
flat angles C4'-P-C4' energy: -26.422
flat angles P-C4'-P energy: -18.593
tors. eta vs tors. theta energy: -44.011
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 213
Temperature: 1.150000
Total energy: -516.383480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.383480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.689064 (E_RNA)
where:
Base-Base interactions energy: -367.610
where: short stacking energy: -137.641
Base-Backbone interact. energy: -0.006
local terms energy: -152.162534
where:
bonds (distance) C4'-P energy: -28.475
bonds (distance) P-C4' energy: -27.338
flat angles C4'-P-C4' energy: -29.926
flat angles P-C4'-P energy: -20.804
tors. eta vs tors. theta energy: -45.620
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.089 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 213
Temperature: 1.200000
Total energy: -492.198887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.198887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.026182 (E_RNA)
where:
Base-Base interactions energy: -351.063
where: short stacking energy: -135.431
Base-Backbone interact. energy: -0.340
local terms energy: -141.831778
where:
bonds (distance) C4'-P energy: -27.311
bonds (distance) P-C4' energy: -26.546
flat angles C4'-P-C4' energy: -24.747
flat angles P-C4'-P energy: -22.735
tors. eta vs tors. theta energy: -40.492
Dist. restrs. and SS energy: 0.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 213
Temperature: 1.250000
Total energy: -494.420482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.420482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.032934 (E_RNA)
where:
Base-Base interactions energy: -351.467
where: short stacking energy: -132.900
Base-Backbone interact. energy: -0.002
local terms energy: -143.563968
where:
bonds (distance) C4'-P energy: -25.490
bonds (distance) P-C4' energy: -27.786
flat angles C4'-P-C4' energy: -26.932
flat angles P-C4'-P energy: -17.301
tors. eta vs tors. theta energy: -46.055
Dist. restrs. and SS energy: 0.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 213
Temperature: 1.300000
Total energy: -420.397810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.397810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.562698 (E_RNA)
where:
Base-Base interactions energy: -314.887
where: short stacking energy: -119.417
Base-Backbone interact. energy: -0.805
local terms energy: -105.871066
where:
bonds (distance) C4'-P energy: -25.594
bonds (distance) P-C4' energy: -20.339
flat angles C4'-P-C4' energy: -22.769
flat angles P-C4'-P energy: -6.602
tors. eta vs tors. theta energy: -30.566
Dist. restrs. and SS energy: 1.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 213
Temperature: 1.350000
Total energy: -413.382224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.382224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.880822 (E_RNA)
where:
Base-Base interactions energy: -288.140
where: short stacking energy: -106.507
Base-Backbone interact. energy: -0.148
local terms energy: -126.592140
where:
bonds (distance) C4'-P energy: -21.636
bonds (distance) P-C4' energy: -20.758
flat angles C4'-P-C4' energy: -27.872
flat angles P-C4'-P energy: -20.767
tors. eta vs tors. theta energy: -35.559
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: 1, replica: 4
=====================================
Write number: 214
Temperature: 0.900000
Total energy: -543.910168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.910168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.057033 (E_RNA)
where:
Base-Base interactions energy: -389.889
where: short stacking energy: -161.987
Base-Backbone interact. energy: -0.043
local terms energy: -154.125000
where:
bonds (distance) C4'-P energy: -28.137
bonds (distance) P-C4' energy: -23.850
flat angles C4'-P-C4' energy: -34.397
flat angles P-C4'-P energy: -16.717
tors. eta vs tors. theta energy: -51.023
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 214
Temperature: 0.950000
Total energy: -540.821846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.821846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.923785 (E_RNA)
where:
Base-Base interactions energy: -387.186
where: short stacking energy: -148.519
Base-Backbone interact. energy: -0.489
local terms energy: -153.762954
where:
bonds (distance) C4'-P energy: -27.061
bonds (distance) P-C4' energy: -30.189
flat angles C4'-P-C4' energy: -26.462
flat angles P-C4'-P energy: -22.969
tors. eta vs tors. theta energy: -47.081
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 214
Temperature: 1.000000
Total energy: -534.853593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.853593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.386451 (E_RNA)
where:
Base-Base interactions energy: -378.933
where: short stacking energy: -150.401
Base-Backbone interact. energy: -0.000
local terms energy: -156.453082
where:
bonds (distance) C4'-P energy: -30.027
bonds (distance) P-C4' energy: -24.518
flat angles C4'-P-C4' energy: -32.908
flat angles P-C4'-P energy: -24.315
tors. eta vs tors. theta energy: -44.685
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 214
Temperature: 1.050000
Total energy: -517.496852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.496852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.676453 (E_RNA)
where:
Base-Base interactions energy: -375.746
where: short stacking energy: -142.687
Base-Backbone interact. energy: -0.037
local terms energy: -141.892629
where:
bonds (distance) C4'-P energy: -20.509
bonds (distance) P-C4' energy: -30.899
flat angles C4'-P-C4' energy: -24.209
flat angles P-C4'-P energy: -22.311
tors. eta vs tors. theta energy: -43.965
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 214
Temperature: 1.100000
Total energy: -515.010967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.010967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.166884 (E_RNA)
where:
Base-Base interactions energy: -366.208
where: short stacking energy: -142.277
Base-Backbone interact. energy: -0.045
local terms energy: -149.668139
where:
bonds (distance) C4'-P energy: -21.220
bonds (distance) P-C4' energy: -26.623
flat angles C4'-P-C4' energy: -28.985
flat angles P-C4'-P energy: -24.879
tors. eta vs tors. theta energy: -47.960
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 214
Temperature: 1.150000
Total energy: -497.725898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.725898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.152073 (E_RNA)
where:
Base-Base interactions energy: -359.483
where: short stacking energy: -143.626
Base-Backbone interact. energy: -0.009
local terms energy: -138.660544
where:
bonds (distance) C4'-P energy: -27.020
bonds (distance) P-C4' energy: -27.751
flat angles C4'-P-C4' energy: -27.255
flat angles P-C4'-P energy: -10.591
tors. eta vs tors. theta energy: -46.043
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 214
Temperature: 1.200000
Total energy: -507.969827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.969827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.128638 (E_RNA)
where:
Base-Base interactions energy: -367.470
where: short stacking energy: -145.437
Base-Backbone interact. energy: -0.002
local terms energy: -140.656722
where:
bonds (distance) C4'-P energy: -20.521
bonds (distance) P-C4' energy: -20.979
flat angles C4'-P-C4' energy: -31.958
flat angles P-C4'-P energy: -21.808
tors. eta vs tors. theta energy: -45.390
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 214
Temperature: 1.250000
Total energy: -490.010745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.010745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.690165 (E_RNA)
where:
Base-Base interactions energy: -356.901
where: short stacking energy: -139.922
Base-Backbone interact. energy: -0.004
local terms energy: -134.190943
where:
bonds (distance) C4'-P energy: -20.496
bonds (distance) P-C4' energy: -21.563
flat angles C4'-P-C4' energy: -25.356
flat angles P-C4'-P energy: -18.956
tors. eta vs tors. theta energy: -47.820
Dist. restrs. and SS energy: 0.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 214
Temperature: 1.300000
Total energy: -445.282582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.282582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.072408 (E_RNA)
where:
Base-Base interactions energy: -321.305
where: short stacking energy: -118.588
Base-Backbone interact. energy: 1.426
local terms energy: -126.192962
where:
bonds (distance) C4'-P energy: -20.170
bonds (distance) P-C4' energy: -29.106
flat angles C4'-P-C4' energy: -28.585
flat angles P-C4'-P energy: -15.898
tors. eta vs tors. theta energy: -32.434
Dist. restrs. and SS energy: 0.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 214
Temperature: 1.350000
Total energy: -415.364834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.364834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.985401 (E_RNA)
where:
Base-Base interactions energy: -316.648
where: short stacking energy: -113.657
Base-Backbone interact. energy: 1.517
local terms energy: -100.854681
where:
bonds (distance) C4'-P energy: -18.630
bonds (distance) P-C4' energy: -15.553
flat angles C4'-P-C4' energy: -19.311
flat angles P-C4'-P energy: -17.148
tors. eta vs tors. theta energy: -30.213
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: 1, replica: 4
=====================================
Write number: 215
Temperature: 0.900000
Total energy: -548.370537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.370537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.646844 (E_RNA)
where:
Base-Base interactions energy: -381.654
where: short stacking energy: -152.908
Base-Backbone interact. energy: -0.002
local terms energy: -166.991154
where:
bonds (distance) C4'-P energy: -30.671
bonds (distance) P-C4' energy: -29.927
flat angles C4'-P-C4' energy: -31.491
flat angles P-C4'-P energy: -25.873
tors. eta vs tors. theta energy: -49.030
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 215
Temperature: 0.950000
Total energy: -530.184973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.184973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.453675 (E_RNA)
where:
Base-Base interactions energy: -377.332
where: short stacking energy: -150.331
Base-Backbone interact. energy: -0.002
local terms energy: -153.119555
where:
bonds (distance) C4'-P energy: -24.819
bonds (distance) P-C4' energy: -24.229
flat angles C4'-P-C4' energy: -32.888
flat angles P-C4'-P energy: -24.559
tors. eta vs tors. theta energy: -46.625
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 215
Temperature: 1.000000
Total energy: -545.203522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.203522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.041231 (E_RNA)
where:
Base-Base interactions energy: -390.799
where: short stacking energy: -152.230
Base-Backbone interact. energy: -0.003
local terms energy: -155.239650
where:
bonds (distance) C4'-P energy: -23.044
bonds (distance) P-C4' energy: -27.697
flat angles C4'-P-C4' energy: -31.348
flat angles P-C4'-P energy: -23.321
tors. eta vs tors. theta energy: -49.830
Dist. restrs. and SS energy: 0.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 215
Temperature: 1.050000
Total energy: -514.639010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.639010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.244224 (E_RNA)
where:
Base-Base interactions energy: -360.710
where: short stacking energy: -133.489
Base-Backbone interact. energy: -0.022
local terms energy: -154.512017
where:
bonds (distance) C4'-P energy: -27.183
bonds (distance) P-C4' energy: -23.595
flat angles C4'-P-C4' energy: -31.378
flat angles P-C4'-P energy: -24.833
tors. eta vs tors. theta energy: -47.524
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 215
Temperature: 1.100000
Total energy: -513.490635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.490635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.825522 (E_RNA)
where:
Base-Base interactions energy: -366.707
where: short stacking energy: -143.823
Base-Backbone interact. energy: -0.003
local terms energy: -148.027359
where:
bonds (distance) C4'-P energy: -28.814
bonds (distance) P-C4' energy: -20.172
flat angles C4'-P-C4' energy: -27.150
flat angles P-C4'-P energy: -25.650
tors. eta vs tors. theta energy: -46.241
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 215
Temperature: 1.150000
Total energy: -501.658718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.658718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.433542 (E_RNA)
where:
Base-Base interactions energy: -350.394
where: short stacking energy: -130.404
Base-Backbone interact. energy: -0.002
local terms energy: -152.037695
where:
bonds (distance) C4'-P energy: -26.195
bonds (distance) P-C4' energy: -25.563
flat angles C4'-P-C4' energy: -34.316
flat angles P-C4'-P energy: -17.412
tors. eta vs tors. theta energy: -48.552
Dist. restrs. and SS energy: 0.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 215
Temperature: 1.200000
Total energy: -499.842977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.842977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.923267 (E_RNA)
where:
Base-Base interactions energy: -358.196
where: short stacking energy: -140.753
Base-Backbone interact. energy: -0.086
local terms energy: -141.642104
where:
bonds (distance) C4'-P energy: -27.438
bonds (distance) P-C4' energy: -20.834
flat angles C4'-P-C4' energy: -26.756
flat angles P-C4'-P energy: -21.707
tors. eta vs tors. theta energy: -44.907
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 215
Temperature: 1.250000
Total energy: -482.337265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.337265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.842104 (E_RNA)
where:
Base-Base interactions energy: -346.060
where: short stacking energy: -129.722
Base-Backbone interact. energy: -0.777
local terms energy: -136.005388
where:
bonds (distance) C4'-P energy: -19.537
bonds (distance) P-C4' energy: -26.177
flat angles C4'-P-C4' energy: -27.898
flat angles P-C4'-P energy: -17.255
tors. eta vs tors. theta energy: -45.138
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 215
Temperature: 1.300000
Total energy: -411.588330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.588330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.071016 (E_RNA)
where:
Base-Base interactions energy: -287.931
where: short stacking energy: -106.200
Base-Backbone interact. energy: 0.995
local terms energy: -128.134903
where:
bonds (distance) C4'-P energy: -22.591
bonds (distance) P-C4' energy: -27.325
flat angles C4'-P-C4' energy: -28.059
flat angles P-C4'-P energy: -19.580
tors. eta vs tors. theta energy: -30.581
Dist. restrs. and SS energy: 3.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 215
Temperature: 1.350000
Total energy: -434.094022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.094022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.428426 (E_RNA)
where:
Base-Base interactions energy: -324.135
where: short stacking energy: -123.163
Base-Backbone interact. energy: 5.018
local terms energy: -117.311587
where:
bonds (distance) C4'-P energy: -14.304
bonds (distance) P-C4' energy: -26.706
flat angles C4'-P-C4' energy: -28.336
flat angles P-C4'-P energy: -18.122
tors. eta vs tors. theta energy: -29.844
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: 216
Temperature: 0.900000
Total energy: -546.308291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.308291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.878402 (E_RNA)
where:
Base-Base interactions energy: -381.558
where: short stacking energy: -150.376
Base-Backbone interact. energy: -0.000
local terms energy: -165.404213
where:
bonds (distance) C4'-P energy: -27.130
bonds (distance) P-C4' energy: -29.706
flat angles C4'-P-C4' energy: -34.139
flat angles P-C4'-P energy: -23.408
tors. eta vs tors. theta energy: -51.022
Dist. restrs. and SS energy: 0.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 216
Temperature: 0.950000
Total energy: -540.856077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.856077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.312926 (E_RNA)
where:
Base-Base interactions energy: -375.136
where: short stacking energy: -147.013
Base-Backbone interact. energy: -0.003
local terms energy: -166.173454
where:
bonds (distance) C4'-P energy: -29.295
bonds (distance) P-C4' energy: -27.952
flat angles C4'-P-C4' energy: -36.169
flat angles P-C4'-P energy: -25.014
tors. eta vs tors. theta energy: -47.744
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 216
Temperature: 1.000000
Total energy: -538.287022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.287022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.657301 (E_RNA)
where:
Base-Base interactions energy: -381.792
where: short stacking energy: -147.144
Base-Backbone interact. energy: -0.003
local terms energy: -156.862680
where:
bonds (distance) C4'-P energy: -22.132
bonds (distance) P-C4' energy: -32.967
flat angles C4'-P-C4' energy: -29.330
flat angles P-C4'-P energy: -25.159
tors. eta vs tors. theta energy: -47.274
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 216
Temperature: 1.050000
Total energy: -525.530169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.530169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.656849 (E_RNA)
where:
Base-Base interactions energy: -368.695
where: short stacking energy: -144.415
Base-Backbone interact. energy: -0.240
local terms energy: -156.722408
where:
bonds (distance) C4'-P energy: -29.792
bonds (distance) P-C4' energy: -25.228
flat angles C4'-P-C4' energy: -33.221
flat angles P-C4'-P energy: -18.456
tors. eta vs tors. theta energy: -50.025
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 216
Temperature: 1.100000
Total energy: -514.630930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.630930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.315189 (E_RNA)
where:
Base-Base interactions energy: -354.637
where: short stacking energy: -138.441
Base-Backbone interact. energy: -1.438
local terms energy: -159.491388
where:
bonds (distance) C4'-P energy: -28.880
bonds (distance) P-C4' energy: -29.321
flat angles C4'-P-C4' energy: -30.606
flat angles P-C4'-P energy: -23.766
tors. eta vs tors. theta energy: -46.919
Dist. restrs. and SS energy: 0.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 216
Temperature: 1.150000
Total energy: -508.106181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.106181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.532100 (E_RNA)
where:
Base-Base interactions energy: -366.971
where: short stacking energy: -141.484
Base-Backbone interact. energy: -0.241
local terms energy: -141.319619
where:
bonds (distance) C4'-P energy: -21.578
bonds (distance) P-C4' energy: -26.041
flat angles C4'-P-C4' energy: -28.455
flat angles P-C4'-P energy: -22.109
tors. eta vs tors. theta energy: -43.137
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 216
Temperature: 1.200000
Total energy: -506.976733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.976733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.492102 (E_RNA)
where:
Base-Base interactions energy: -360.959
where: short stacking energy: -142.016
Base-Backbone interact. energy: -0.009
local terms energy: -146.523862
where:
bonds (distance) C4'-P energy: -24.964
bonds (distance) P-C4' energy: -23.503
flat angles C4'-P-C4' energy: -32.144
flat angles P-C4'-P energy: -20.941
tors. eta vs tors. theta energy: -44.972
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: 8, replica: 1
=====================================
Write number: 216
Temperature: 1.250000
Total energy: -490.061908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.061908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.584216 (E_RNA)
where:
Base-Base interactions energy: -358.252
where: short stacking energy: -142.604
Base-Backbone interact. energy: -0.093
local terms energy: -133.245469
where:
bonds (distance) C4'-P energy: -18.294
bonds (distance) P-C4' energy: -26.425
flat angles C4'-P-C4' energy: -25.528
flat angles P-C4'-P energy: -16.661
tors. eta vs tors. theta energy: -46.339
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.006 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 216
Temperature: 1.300000
Total energy: -421.453630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.453630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.541885 (E_RNA)
where:
Base-Base interactions energy: -297.637
where: short stacking energy: -106.544
Base-Backbone interact. energy: 2.303
local terms energy: -127.208289
where:
bonds (distance) C4'-P energy: -18.263
bonds (distance) P-C4' energy: -29.385
flat angles C4'-P-C4' energy: -24.637
flat angles P-C4'-P energy: -22.214
tors. eta vs tors. theta energy: -32.709
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: 10, replica: 7
=====================================
Write number: 216
Temperature: 1.350000
Total energy: -416.547424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.547424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.927214 (E_RNA)
where:
Base-Base interactions energy: -300.551
where: short stacking energy: -111.578
Base-Backbone interact. energy: -0.108
local terms energy: -117.267834
where:
bonds (distance) C4'-P energy: -18.319
bonds (distance) P-C4' energy: -14.288
flat angles C4'-P-C4' energy: -29.388
flat angles P-C4'-P energy: -25.656
tors. eta vs tors. theta energy: -29.618
Dist. restrs. and SS energy: 1.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 217
Temperature: 0.900000
Total energy: -556.762630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.762630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.851127 (E_RNA)
where:
Base-Base interactions energy: -393.925
where: short stacking energy: -158.291
Base-Backbone interact. energy: -0.416
local terms energy: -162.509770
where:
bonds (distance) C4'-P energy: -30.512
bonds (distance) P-C4' energy: -23.770
flat angles C4'-P-C4' energy: -31.341
flat angles P-C4'-P energy: -23.781
tors. eta vs tors. theta energy: -53.106
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 217
Temperature: 0.950000
Total energy: -550.783084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.783084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.429753 (E_RNA)
where:
Base-Base interactions energy: -388.658
where: short stacking energy: -149.668
Base-Backbone interact. energy: -0.937
local terms energy: -161.834433
where:
bonds (distance) C4'-P energy: -24.432
bonds (distance) P-C4' energy: -31.531
flat angles C4'-P-C4' energy: -31.637
flat angles P-C4'-P energy: -26.704
tors. eta vs tors. theta energy: -47.530
Dist. restrs. and SS energy: 0.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 217
Temperature: 1.000000
Total energy: -539.845239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.845239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.127028 (E_RNA)
where:
Base-Base interactions energy: -380.212
where: short stacking energy: -148.131
Base-Backbone interact. energy: -0.003
local terms energy: -159.911210
where:
bonds (distance) C4'-P energy: -24.718
bonds (distance) P-C4' energy: -26.783
flat angles C4'-P-C4' energy: -30.937
flat angles P-C4'-P energy: -25.472
tors. eta vs tors. theta energy: -52.001
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 217
Temperature: 1.050000
Total energy: -535.469078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.469078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.728661 (E_RNA)
where:
Base-Base interactions energy: -383.152
where: short stacking energy: -151.892
Base-Backbone interact. energy: -0.280
local terms energy: -152.477356
where:
bonds (distance) C4'-P energy: -28.400
bonds (distance) P-C4' energy: -21.644
flat angles C4'-P-C4' energy: -30.312
flat angles P-C4'-P energy: -21.912
tors. eta vs tors. theta energy: -50.209
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 217
Temperature: 1.100000
Total energy: -508.028813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.028813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.288839 (E_RNA)
where:
Base-Base interactions energy: -349.966
where: short stacking energy: -137.059
Base-Backbone interact. energy: -0.372
local terms energy: -157.951408
where:
bonds (distance) C4'-P energy: -27.860
bonds (distance) P-C4' energy: -30.201
flat angles C4'-P-C4' energy: -32.079
flat angles P-C4'-P energy: -23.628
tors. eta vs tors. theta energy: -44.183
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 217
Temperature: 1.150000
Total energy: -509.800133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.800133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.184017 (E_RNA)
where:
Base-Base interactions energy: -367.985
where: short stacking energy: -142.031
Base-Backbone interact. energy: -0.003
local terms energy: -142.196261
where:
bonds (distance) C4'-P energy: -22.600
bonds (distance) P-C4' energy: -25.181
flat angles C4'-P-C4' energy: -28.448
flat angles P-C4'-P energy: -19.695
tors. eta vs tors. theta energy: -46.272
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 217
Temperature: 1.200000
Total energy: -493.861334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.861334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.399108 (E_RNA)
where:
Base-Base interactions energy: -348.745
where: short stacking energy: -137.718
Base-Backbone interact. energy: -0.002
local terms energy: -145.652193
where:
bonds (distance) C4'-P energy: -25.429
bonds (distance) P-C4' energy: -26.550
flat angles C4'-P-C4' energy: -31.506
flat angles P-C4'-P energy: -19.915
tors. eta vs tors. theta energy: -42.253
Dist. restrs. and SS energy: 0.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 217
Temperature: 1.250000
Total energy: -423.024048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.024048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.573760 (E_RNA)
where:
Base-Base interactions energy: -298.778
where: short stacking energy: -107.141
Base-Backbone interact. energy: 0.980
local terms energy: -125.775604
where:
bonds (distance) C4'-P energy: -18.561
bonds (distance) P-C4' energy: -27.967
flat angles C4'-P-C4' energy: -25.822
flat angles P-C4'-P energy: -19.785
tors. eta vs tors. theta energy: -33.640
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: 9, replica: 1
=====================================
Write number: 217
Temperature: 1.300000
Total energy: -452.160880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.160880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.757476 (E_RNA)
where:
Base-Base interactions energy: -329.867
where: short stacking energy: -125.158
Base-Backbone interact. energy: -0.103
local terms energy: -123.256261
where:
bonds (distance) C4'-P energy: -20.057
bonds (distance) P-C4' energy: -15.278
flat angles C4'-P-C4' energy: -27.114
flat angles P-C4'-P energy: -18.562
tors. eta vs tors. theta energy: -42.245
Dist. restrs. and SS energy: 0.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 217
Temperature: 1.350000
Total energy: -417.231127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.231127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.467399 (E_RNA)
where:
Base-Base interactions energy: -299.214
where: short stacking energy: -105.336
Base-Backbone interact. energy: 2.312
local terms energy: -123.565837
where:
bonds (distance) C4'-P energy: -21.496
bonds (distance) P-C4' energy: -21.611
flat angles C4'-P-C4' energy: -23.565
flat angles P-C4'-P energy: -19.577
tors. eta vs tors. theta energy: -37.317
Dist. restrs. and SS energy: 3.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 218
Temperature: 0.900000
Total energy: -557.802616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.802616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.301843 (E_RNA)
where:
Base-Base interactions energy: -383.534
where: short stacking energy: -150.883
Base-Backbone interact. energy: -0.002
local terms energy: -174.866999
where:
bonds (distance) C4'-P energy: -28.878
bonds (distance) P-C4' energy: -34.997
flat angles C4'-P-C4' energy: -33.076
flat angles P-C4'-P energy: -28.475
tors. eta vs tors. theta energy: -49.441
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 218
Temperature: 0.950000
Total energy: -544.086072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.086072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.538233 (E_RNA)
where:
Base-Base interactions energy: -389.611
where: short stacking energy: -159.550
Base-Backbone interact. energy: -0.010
local terms energy: -155.271688
where:
bonds (distance) C4'-P energy: -23.628
bonds (distance) P-C4' energy: -27.676
flat angles C4'-P-C4' energy: -31.776
flat angles P-C4'-P energy: -21.012
tors. eta vs tors. theta energy: -51.180
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 218
Temperature: 1.000000
Total energy: -539.060930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.060930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.295387 (E_RNA)
where:
Base-Base interactions energy: -375.903
where: short stacking energy: -144.339
Base-Backbone interact. energy: -0.011
local terms energy: -163.382016
where:
bonds (distance) C4'-P energy: -26.260
bonds (distance) P-C4' energy: -31.210
flat angles C4'-P-C4' energy: -29.451
flat angles P-C4'-P energy: -25.121
tors. eta vs tors. theta energy: -51.339
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 218
Temperature: 1.050000
Total energy: -522.735913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.735913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.447869 (E_RNA)
where:
Base-Base interactions energy: -376.890
where: short stacking energy: -156.348
Base-Backbone interact. energy: -0.005
local terms energy: -146.552197
where:
bonds (distance) C4'-P energy: -26.425
bonds (distance) P-C4' energy: -19.092
flat angles C4'-P-C4' energy: -29.074
flat angles P-C4'-P energy: -23.594
tors. eta vs tors. theta energy: -48.368
Dist. restrs. and SS energy: 0.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 218
Temperature: 1.100000
Total energy: -514.530096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.530096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.685364 (E_RNA)
where:
Base-Base interactions energy: -369.193
where: short stacking energy: -143.329
Base-Backbone interact. energy: -0.052
local terms energy: -147.171136
where:
bonds (distance) C4'-P energy: -31.944
bonds (distance) P-C4' energy: -18.311
flat angles C4'-P-C4' energy: -29.704
flat angles P-C4'-P energy: -21.939
tors. eta vs tors. theta energy: -45.274
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.731 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 218
Temperature: 1.150000
Total energy: -508.895833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.895833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.249869 (E_RNA)
where:
Base-Base interactions energy: -369.371
where: short stacking energy: -140.870
Base-Backbone interact. energy: -0.159
local terms energy: -139.720216
where:
bonds (distance) C4'-P energy: -15.131
bonds (distance) P-C4' energy: -21.884
flat angles C4'-P-C4' energy: -30.789
flat angles P-C4'-P energy: -23.684
tors. eta vs tors. theta energy: -48.232
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 218
Temperature: 1.200000
Total energy: -482.001470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.001470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.398727 (E_RNA)
where:
Base-Base interactions energy: -345.344
where: short stacking energy: -129.605
Base-Backbone interact. energy: 1.413
local terms energy: -138.467669
where:
bonds (distance) C4'-P energy: -19.611
bonds (distance) P-C4' energy: -24.679
flat angles C4'-P-C4' energy: -32.028
flat angles P-C4'-P energy: -18.899
tors. eta vs tors. theta energy: -43.250
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 218
Temperature: 1.250000
Total energy: -439.566078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.566078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.938052 (E_RNA)
where:
Base-Base interactions energy: -306.329
where: short stacking energy: -114.957
Base-Backbone interact. energy: 0.309
local terms energy: -136.034258
where:
bonds (distance) C4'-P energy: -24.468
bonds (distance) P-C4' energy: -28.972
flat angles C4'-P-C4' energy: -25.067
flat angles P-C4'-P energy: -22.990
tors. eta vs tors. theta energy: -34.537
Dist. restrs. and SS energy: 1.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.116 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 218
Temperature: 1.300000
Total energy: -418.521258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.521258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.604445 (E_RNA)
where:
Base-Base interactions energy: -304.017
where: short stacking energy: -108.752
Base-Backbone interact. energy: 4.759
local terms energy: -120.346360
where:
bonds (distance) C4'-P energy: -12.773
bonds (distance) P-C4' energy: -19.413
flat angles C4'-P-C4' energy: -31.865
flat angles P-C4'-P energy: -21.904
tors. eta vs tors. theta energy: -34.391
Dist. restrs. and SS energy: 1.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 218
Temperature: 1.350000
Total energy: -429.398819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.398819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.266830 (E_RNA)
where:
Base-Base interactions energy: -319.901
where: short stacking energy: -114.419
Base-Backbone interact. energy: -0.145
local terms energy: -111.221282
where:
bonds (distance) C4'-P energy: -16.841
bonds (distance) P-C4' energy: -26.933
flat angles C4'-P-C4' energy: -18.445
flat angles P-C4'-P energy: -10.556
tors. eta vs tors. theta energy: -38.446
Dist. restrs. and SS energy: 1.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 219
Temperature: 0.900000
Total energy: -553.390552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.390552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.766358 (E_RNA)
where:
Base-Base interactions energy: -390.949
where: short stacking energy: -156.015
Base-Backbone interact. energy: -0.010
local terms energy: -163.807195
where:
bonds (distance) C4'-P energy: -30.321
bonds (distance) P-C4' energy: -28.217
flat angles C4'-P-C4' energy: -31.485
flat angles P-C4'-P energy: -25.704
tors. eta vs tors. theta energy: -48.080
Dist. restrs. and SS energy: 1.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 219
Temperature: 0.950000
Total energy: -537.078492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.078492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.451347 (E_RNA)
where:
Base-Base interactions energy: -382.193
where: short stacking energy: -151.125
Base-Backbone interact. energy: -0.027
local terms energy: -155.230872
where:
bonds (distance) C4'-P energy: -28.578
bonds (distance) P-C4' energy: -28.109
flat angles C4'-P-C4' energy: -27.839
flat angles P-C4'-P energy: -22.642
tors. eta vs tors. theta energy: -48.062
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: 8
=====================================
Write number: 219
Temperature: 1.000000
Total energy: -527.944331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.944331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.728614 (E_RNA)
where:
Base-Base interactions energy: -369.752
where: short stacking energy: -148.449
Base-Backbone interact. energy: -0.002
local terms energy: -159.021151
where:
bonds (distance) C4'-P energy: -28.842
bonds (distance) P-C4' energy: -28.189
flat angles C4'-P-C4' energy: -30.985
flat angles P-C4'-P energy: -23.679
tors. eta vs tors. theta energy: -47.326
Dist. restrs. and SS energy: 0.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 219
Temperature: 1.050000
Total energy: -523.882043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.882043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.265110 (E_RNA)
where:
Base-Base interactions energy: -367.180
where: short stacking energy: -143.180
Base-Backbone interact. energy: 1.098
local terms energy: -158.183434
where:
bonds (distance) C4'-P energy: -23.058
bonds (distance) P-C4' energy: -34.850
flat angles C4'-P-C4' energy: -29.713
flat angles P-C4'-P energy: -24.145
tors. eta vs tors. theta energy: -46.417
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 219
Temperature: 1.100000
Total energy: -519.657189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.657189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.061716 (E_RNA)
where:
Base-Base interactions energy: -365.044
where: short stacking energy: -136.331
Base-Backbone interact. energy: -0.019
local terms energy: -154.998692
where:
bonds (distance) C4'-P energy: -29.282
bonds (distance) P-C4' energy: -29.294
flat angles C4'-P-C4' energy: -26.874
flat angles P-C4'-P energy: -22.093
tors. eta vs tors. theta energy: -47.456
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 219
Temperature: 1.150000
Total energy: -483.918765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.918765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.405898 (E_RNA)
where:
Base-Base interactions energy: -351.820
where: short stacking energy: -128.123
Base-Backbone interact. energy: -0.093
local terms energy: -132.492846
where:
bonds (distance) C4'-P energy: -25.377
bonds (distance) P-C4' energy: -27.845
flat angles C4'-P-C4' energy: -24.075
flat angles P-C4'-P energy: -16.205
tors. eta vs tors. theta energy: -38.990
Dist. restrs. and SS energy: 0.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 219
Temperature: 1.200000
Total energy: -497.523645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.523645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.920141 (E_RNA)
where:
Base-Base interactions energy: -350.607
where: short stacking energy: -137.643
Base-Backbone interact. energy: -0.003
local terms energy: -147.310380
where:
bonds (distance) C4'-P energy: -21.097
bonds (distance) P-C4' energy: -30.069
flat angles C4'-P-C4' energy: -26.255
flat angles P-C4'-P energy: -23.180
tors. eta vs tors. theta energy: -46.709
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 219
Temperature: 1.250000
Total energy: -445.400047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.400047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.355510 (E_RNA)
where:
Base-Base interactions energy: -327.517
where: short stacking energy: -119.701
Base-Backbone interact. energy: 3.088
local terms energy: -122.926493
where:
bonds (distance) C4'-P energy: -25.216
bonds (distance) P-C4' energy: -21.600
flat angles C4'-P-C4' energy: -22.938
flat angles P-C4'-P energy: -20.269
tors. eta vs tors. theta energy: -32.904
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: 9, replica: 2
=====================================
Write number: 219
Temperature: 1.300000
Total energy: -429.000317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.000317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.057124 (E_RNA)
where:
Base-Base interactions energy: -318.465
where: short stacking energy: -114.162
Base-Backbone interact. energy: -0.603
local terms energy: -111.263245
where:
bonds (distance) C4'-P energy: -23.845
bonds (distance) P-C4' energy: -13.688
flat angles C4'-P-C4' energy: -23.316
flat angles P-C4'-P energy: -15.450
tors. eta vs tors. theta energy: -34.963
Dist. restrs. and SS energy: 1.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 219
Temperature: 1.350000
Total energy: -419.019488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.019488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.828348 (E_RNA)
where:
Base-Base interactions energy: -318.120
where: short stacking energy: -123.277
Base-Backbone interact. energy: -0.015
local terms energy: -105.910507
where:
bonds (distance) C4'-P energy: -25.320
bonds (distance) P-C4' energy: -18.305
flat angles C4'-P-C4' energy: -14.081
flat angles P-C4'-P energy: -14.309
tors. eta vs tors. theta energy: -33.894
Dist. restrs. and SS energy: 4.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 220
Temperature: 0.900000
Total energy: -555.733342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.733342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.189070 (E_RNA)
where:
Base-Base interactions energy: -385.273
where: short stacking energy: -156.289
Base-Backbone interact. energy: -0.026
local terms energy: -170.889805
where:
bonds (distance) C4'-P energy: -31.335
bonds (distance) P-C4' energy: -31.075
flat angles C4'-P-C4' energy: -31.120
flat angles P-C4'-P energy: -25.435
tors. eta vs tors. theta energy: -51.925
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 220
Temperature: 0.950000
Total energy: -547.930382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.930382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.353325 (E_RNA)
where:
Base-Base interactions energy: -388.411
where: short stacking energy: -156.338
Base-Backbone interact. energy: -0.010
local terms energy: -159.931766
where:
bonds (distance) C4'-P energy: -28.520
bonds (distance) P-C4' energy: -27.110
flat angles C4'-P-C4' energy: -28.979
flat angles P-C4'-P energy: -26.030
tors. eta vs tors. theta energy: -49.292
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 220
Temperature: 1.000000
Total energy: -530.111691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.111691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.327485 (E_RNA)
where:
Base-Base interactions energy: -379.008
where: short stacking energy: -148.848
Base-Backbone interact. energy: -0.044
local terms energy: -151.276056
where:
bonds (distance) C4'-P energy: -24.278
bonds (distance) P-C4' energy: -28.282
flat angles C4'-P-C4' energy: -31.935
flat angles P-C4'-P energy: -18.539
tors. eta vs tors. theta energy: -48.242
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 220
Temperature: 1.050000
Total energy: -529.903849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.903849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.118651 (E_RNA)
where:
Base-Base interactions energy: -372.826
where: short stacking energy: -146.018
Base-Backbone interact. energy: -0.001
local terms energy: -157.291521
where:
bonds (distance) C4'-P energy: -24.170
bonds (distance) P-C4' energy: -30.377
flat angles C4'-P-C4' energy: -32.073
flat angles P-C4'-P energy: -22.134
tors. eta vs tors. theta energy: -48.537
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 220
Temperature: 1.100000
Total energy: -516.897140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.897140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.305106 (E_RNA)
where:
Base-Base interactions energy: -370.426
where: short stacking energy: -142.207
Base-Backbone interact. energy: -0.243
local terms energy: -146.636265
where:
bonds (distance) C4'-P energy: -21.934
bonds (distance) P-C4' energy: -28.705
flat angles C4'-P-C4' energy: -31.026
flat angles P-C4'-P energy: -17.281
tors. eta vs tors. theta energy: -47.690
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 220
Temperature: 1.150000
Total energy: -498.264051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.264051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.907310 (E_RNA)
where:
Base-Base interactions energy: -350.869
where: short stacking energy: -136.622
Base-Backbone interact. energy: 0.113
local terms energy: -148.151322
where:
bonds (distance) C4'-P energy: -24.785
bonds (distance) P-C4' energy: -23.671
flat angles C4'-P-C4' energy: -30.434
flat angles P-C4'-P energy: -26.247
tors. eta vs tors. theta energy: -43.014
Dist. restrs. and SS energy: 0.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 220
Temperature: 1.200000
Total energy: -495.227457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.227457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.689878 (E_RNA)
where:
Base-Base interactions energy: -355.385
where: short stacking energy: -140.772
Base-Backbone interact. energy: -0.127
local terms energy: -141.178292
where:
bonds (distance) C4'-P energy: -27.044
bonds (distance) P-C4' energy: -20.218
flat angles C4'-P-C4' energy: -27.615
flat angles P-C4'-P energy: -22.539
tors. eta vs tors. theta energy: -43.762
Dist. restrs. and SS energy: 1.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 220
Temperature: 1.250000
Total energy: -433.988963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.988963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.122117 (E_RNA)
where:
Base-Base interactions energy: -317.245
where: short stacking energy: -108.092
Base-Backbone interact. energy: -0.198
local terms energy: -118.679205
where:
bonds (distance) C4'-P energy: -23.071
bonds (distance) P-C4' energy: -25.195
flat angles C4'-P-C4' energy: -23.901
flat angles P-C4'-P energy: -15.425
tors. eta vs tors. theta energy: -31.087
Dist. restrs. and SS energy: 2.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 220
Temperature: 1.300000
Total energy: -416.122535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.122535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.348868 (E_RNA)
where:
Base-Base interactions energy: -291.723
where: short stacking energy: -103.884
Base-Backbone interact. energy: -0.265
local terms energy: -125.360471
where:
bonds (distance) C4'-P energy: -24.921
bonds (distance) P-C4' energy: -24.395
flat angles C4'-P-C4' energy: -23.476
flat angles P-C4'-P energy: -19.281
tors. eta vs tors. theta energy: -33.288
Dist. restrs. and SS energy: 1.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 220
Temperature: 1.350000
Total energy: -413.775044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.775044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.348906 (E_RNA)
where:
Base-Base interactions energy: -304.268
where: short stacking energy: -108.379
Base-Backbone interact. energy: -0.231
local terms energy: -112.648956
where:
bonds (distance) C4'-P energy: -17.374
bonds (distance) P-C4' energy: -15.477
flat angles C4'-P-C4' energy: -27.641
flat angles P-C4'-P energy: -18.442
tors. eta vs tors. theta energy: -33.715
Dist. restrs. and SS energy: 1.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.799 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 221
Temperature: 0.900000
Total energy: -548.999623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.999623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.584398 (E_RNA)
where:
Base-Base interactions energy: -378.358
where: short stacking energy: -153.951
Base-Backbone interact. energy: -0.013
local terms energy: -171.213712
where:
bonds (distance) C4'-P energy: -29.413
bonds (distance) P-C4' energy: -29.024
flat angles C4'-P-C4' energy: -33.282
flat angles P-C4'-P energy: -28.661
tors. eta vs tors. theta energy: -50.834
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 221
Temperature: 0.950000
Total energy: -547.651996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.651996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.983317 (E_RNA)
where:
Base-Base interactions energy: -392.333
where: short stacking energy: -149.766
Base-Backbone interact. energy: -0.048
local terms energy: -155.601853
where:
bonds (distance) C4'-P energy: -27.961
bonds (distance) P-C4' energy: -29.264
flat angles C4'-P-C4' energy: -28.633
flat angles P-C4'-P energy: -22.941
tors. eta vs tors. theta energy: -46.804
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 221
Temperature: 1.000000
Total energy: -533.617869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.617869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.166541 (E_RNA)
where:
Base-Base interactions energy: -378.811
where: short stacking energy: -149.829
Base-Backbone interact. energy: -0.005
local terms energy: -155.575031
where:
bonds (distance) C4'-P energy: -26.498
bonds (distance) P-C4' energy: -27.524
flat angles C4'-P-C4' energy: -30.612
flat angles P-C4'-P energy: -21.531
tors. eta vs tors. theta energy: -49.410
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 221
Temperature: 1.050000
Total energy: -517.533394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.533394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.654664 (E_RNA)
where:
Base-Base interactions energy: -370.742
where: short stacking energy: -146.102
Base-Backbone interact. energy: -0.002
local terms energy: -146.910857
where:
bonds (distance) C4'-P energy: -24.595
bonds (distance) P-C4' energy: -22.650
flat angles C4'-P-C4' energy: -30.530
flat angles P-C4'-P energy: -22.911
tors. eta vs tors. theta energy: -46.225
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 221
Temperature: 1.100000
Total energy: -523.945262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.945262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.804035 (E_RNA)
where:
Base-Base interactions energy: -367.670
where: short stacking energy: -145.335
Base-Backbone interact. energy: -0.016
local terms energy: -157.304523
where:
bonds (distance) C4'-P energy: -25.999
bonds (distance) P-C4' energy: -30.079
flat angles C4'-P-C4' energy: -32.432
flat angles P-C4'-P energy: -18.759
tors. eta vs tors. theta energy: -50.036
Dist. restrs. and SS energy: 0.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 221
Temperature: 1.150000
Total energy: -511.126214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.126214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.580772 (E_RNA)
where:
Base-Base interactions energy: -360.910
where: short stacking energy: -140.779
Base-Backbone interact. energy: -0.003
local terms energy: -151.651095
where:
bonds (distance) C4'-P energy: -28.097
bonds (distance) P-C4' energy: -23.819
flat angles C4'-P-C4' energy: -33.407
flat angles P-C4'-P energy: -22.561
tors. eta vs tors. theta energy: -43.767
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.984 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 221
Temperature: 1.200000
Total energy: -492.109187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.109187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.241714 (E_RNA)
where:
Base-Base interactions energy: -349.179
where: short stacking energy: -136.323
Base-Backbone interact. energy: 0.631
local terms energy: -144.693780
where:
bonds (distance) C4'-P energy: -23.580
bonds (distance) P-C4' energy: -28.215
flat angles C4'-P-C4' energy: -29.879
flat angles P-C4'-P energy: -18.385
tors. eta vs tors. theta energy: -44.635
Dist. restrs. and SS energy: 1.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 221
Temperature: 1.250000
Total energy: -441.571393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.571393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.469377 (E_RNA)
where:
Base-Base interactions energy: -314.303
where: short stacking energy: -116.736
Base-Backbone interact. energy: 0.243
local terms energy: -129.409505
where:
bonds (distance) C4'-P energy: -29.076
bonds (distance) P-C4' energy: -28.031
flat angles C4'-P-C4' energy: -27.127
flat angles P-C4'-P energy: -11.943
tors. eta vs tors. theta energy: -33.232
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: 9, replica: 7
=====================================
Write number: 221
Temperature: 1.300000
Total energy: -425.879293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.879293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.091646 (E_RNA)
where:
Base-Base interactions energy: -292.358
where: short stacking energy: -107.819
Base-Backbone interact. energy: -1.414
local terms energy: -133.319545
where:
bonds (distance) C4'-P energy: -28.550
bonds (distance) P-C4' energy: -27.482
flat angles C4'-P-C4' energy: -19.186
flat angles P-C4'-P energy: -20.972
tors. eta vs tors. theta energy: -37.130
Dist. restrs. and SS energy: 1.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 221
Temperature: 1.350000
Total energy: -427.809778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.809778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.729127 (E_RNA)
where:
Base-Base interactions energy: -313.695
where: short stacking energy: -112.132
Base-Backbone interact. energy: -0.357
local terms energy: -116.399536
where:
bonds (distance) C4'-P energy: -19.550
bonds (distance) P-C4' energy: -23.489
flat angles C4'-P-C4' energy: -28.317
flat angles P-C4'-P energy: -11.774
tors. eta vs tors. theta energy: -33.270
Dist. restrs. and SS energy: 0.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.722 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 222
Temperature: 0.900000
Total energy: -539.921846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.921846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.075050 (E_RNA)
where:
Base-Base interactions energy: -378.320
where: short stacking energy: -149.130
Base-Backbone interact. energy: -0.281
local terms energy: -161.474652
where:
bonds (distance) C4'-P energy: -27.672
bonds (distance) P-C4' energy: -26.791
flat angles C4'-P-C4' energy: -32.692
flat angles P-C4'-P energy: -25.695
tors. eta vs tors. theta energy: -48.624
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 222
Temperature: 0.950000
Total energy: -536.851560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.851560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.347260 (E_RNA)
where:
Base-Base interactions energy: -383.956
where: short stacking energy: -157.254
Base-Backbone interact. energy: -0.006
local terms energy: -153.385038
where:
bonds (distance) C4'-P energy: -23.719
bonds (distance) P-C4' energy: -24.979
flat angles C4'-P-C4' energy: -34.925
flat angles P-C4'-P energy: -20.837
tors. eta vs tors. theta energy: -48.925
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 222
Temperature: 1.000000
Total energy: -538.643853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.643853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.762694 (E_RNA)
where:
Base-Base interactions energy: -386.424
where: short stacking energy: -156.582
Base-Backbone interact. energy: -0.022
local terms energy: -152.316484
where:
bonds (distance) C4'-P energy: -23.047
bonds (distance) P-C4' energy: -30.865
flat angles C4'-P-C4' energy: -29.618
flat angles P-C4'-P energy: -21.015
tors. eta vs tors. theta energy: -47.772
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 222
Temperature: 1.050000
Total energy: -510.210116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.210116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.286530 (E_RNA)
where:
Base-Base interactions energy: -358.973
where: short stacking energy: -136.850
Base-Backbone interact. energy: -0.281
local terms energy: -151.032247
where:
bonds (distance) C4'-P energy: -27.087
bonds (distance) P-C4' energy: -29.357
flat angles C4'-P-C4' energy: -30.459
flat angles P-C4'-P energy: -21.422
tors. eta vs tors. theta energy: -42.707
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 222
Temperature: 1.100000
Total energy: -518.216377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.216377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.542676 (E_RNA)
where:
Base-Base interactions energy: -366.743
where: short stacking energy: -148.886
Base-Backbone interact. energy: -0.002
local terms energy: -153.117300
where:
bonds (distance) C4'-P energy: -25.700
bonds (distance) P-C4' energy: -28.512
flat angles C4'-P-C4' energy: -28.578
flat angles P-C4'-P energy: -21.845
tors. eta vs tors. theta energy: -48.482
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.320 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 222
Temperature: 1.150000
Total energy: -512.823882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.823882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.454913 (E_RNA)
where:
Base-Base interactions energy: -368.727
where: short stacking energy: -147.716
Base-Backbone interact. energy: -0.000
local terms energy: -144.950597
where:
bonds (distance) C4'-P energy: -26.090
bonds (distance) P-C4' energy: -23.149
flat angles C4'-P-C4' energy: -32.910
flat angles P-C4'-P energy: -19.007
tors. eta vs tors. theta energy: -43.795
Dist. restrs. and SS energy: 0.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 222
Temperature: 1.200000
Total energy: -495.677215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.677215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.544798 (E_RNA)
where:
Base-Base interactions energy: -350.087
where: short stacking energy: -134.272
Base-Backbone interact. energy: -0.319
local terms energy: -146.139216
where:
bonds (distance) C4'-P energy: -25.673
bonds (distance) P-C4' energy: -27.472
flat angles C4'-P-C4' energy: -31.614
flat angles P-C4'-P energy: -17.402
tors. eta vs tors. theta energy: -43.978
Dist. restrs. and SS energy: 0.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 222
Temperature: 1.250000
Total energy: -434.262305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.262305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.777571 (E_RNA)
where:
Base-Base interactions energy: -312.160
where: short stacking energy: -118.915
Base-Backbone interact. energy: 0.218
local terms energy: -123.836011
where:
bonds (distance) C4'-P energy: -28.118
bonds (distance) P-C4' energy: -10.725
flat angles C4'-P-C4' energy: -30.238
flat angles P-C4'-P energy: -20.091
tors. eta vs tors. theta energy: -34.665
Dist. restrs. and SS energy: 1.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 222
Temperature: 1.300000
Total energy: -438.011200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.011200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.646302 (E_RNA)
where:
Base-Base interactions energy: -318.959
where: short stacking energy: -118.932
Base-Backbone interact. energy: -0.446
local terms energy: -122.471240
where:
bonds (distance) C4'-P energy: -17.814
bonds (distance) P-C4' energy: -26.770
flat angles C4'-P-C4' energy: -23.530
flat angles P-C4'-P energy: -16.515
tors. eta vs tors. theta energy: -37.842
Dist. restrs. and SS energy: 1.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.230 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 222
Temperature: 1.350000
Total energy: -419.757832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.757832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.718226 (E_RNA)
where:
Base-Base interactions energy: -307.512
where: short stacking energy: -103.495
Base-Backbone interact. energy: -1.309
local terms energy: -111.898000
where:
bonds (distance) C4'-P energy: -18.277
bonds (distance) P-C4' energy: -25.208
flat angles C4'-P-C4' energy: -25.623
flat angles P-C4'-P energy: -12.867
tors. eta vs tors. theta energy: -29.923
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: 4
=====================================
Write number: 223
Temperature: 0.900000
Total energy: -556.651982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.651982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.952407 (E_RNA)
where:
Base-Base interactions energy: -393.689
where: short stacking energy: -152.242
Base-Backbone interact. energy: -0.003
local terms energy: -163.260600
where:
bonds (distance) C4'-P energy: -24.060
bonds (distance) P-C4' energy: -32.186
flat angles C4'-P-C4' energy: -33.049
flat angles P-C4'-P energy: -24.842
tors. eta vs tors. theta energy: -49.124
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 223
Temperature: 0.950000
Total energy: -537.882570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.882570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.142235 (E_RNA)
where:
Base-Base interactions energy: -380.535
where: short stacking energy: -150.643
Base-Backbone interact. energy: -0.001
local terms energy: -157.643040
where:
bonds (distance) C4'-P energy: -23.780
bonds (distance) P-C4' energy: -28.767
flat angles C4'-P-C4' energy: -31.822
flat angles P-C4'-P energy: -23.810
tors. eta vs tors. theta energy: -49.464
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 223
Temperature: 1.000000
Total energy: -521.807016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.807016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.046228 (E_RNA)
where:
Base-Base interactions energy: -376.199
where: short stacking energy: -145.507
Base-Backbone interact. energy: -0.258
local terms energy: -147.129868
where:
bonds (distance) C4'-P energy: -23.425
bonds (distance) P-C4' energy: -26.338
flat angles C4'-P-C4' energy: -33.807
flat angles P-C4'-P energy: -17.860
tors. eta vs tors. theta energy: -45.700
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.540 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 223
Temperature: 1.050000
Total energy: -510.579291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.579291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.798895 (E_RNA)
where:
Base-Base interactions energy: -369.478
where: short stacking energy: -146.604
Base-Backbone interact. energy: -0.003
local terms energy: -141.318202
where:
bonds (distance) C4'-P energy: -22.172
bonds (distance) P-C4' energy: -23.057
flat angles C4'-P-C4' energy: -27.933
flat angles P-C4'-P energy: -22.082
tors. eta vs tors. theta energy: -46.074
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 223
Temperature: 1.100000
Total energy: -505.759527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.759527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.708112 (E_RNA)
where:
Base-Base interactions energy: -362.778
where: short stacking energy: -137.779
Base-Backbone interact. energy: 0.634
local terms energy: -144.564019
where:
bonds (distance) C4'-P energy: -22.661
bonds (distance) P-C4' energy: -24.385
flat angles C4'-P-C4' energy: -29.075
flat angles P-C4'-P energy: -19.509
tors. eta vs tors. theta energy: -48.934
Dist. restrs. and SS energy: 0.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 223
Temperature: 1.150000
Total energy: -493.694397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.694397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.194681 (E_RNA)
where:
Base-Base interactions energy: -356.731
where: short stacking energy: -136.681
Base-Backbone interact. energy: -0.500
local terms energy: -136.963657
where:
bonds (distance) C4'-P energy: -26.107
bonds (distance) P-C4' energy: -29.885
flat angles C4'-P-C4' energy: -22.994
flat angles P-C4'-P energy: -16.816
tors. eta vs tors. theta energy: -41.162
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: 10
=====================================
Write number: 223
Temperature: 1.200000
Total energy: -484.836178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.836178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.365758 (E_RNA)
where:
Base-Base interactions energy: -342.621
where: short stacking energy: -135.173
Base-Backbone interact. energy: -0.055
local terms energy: -142.689321
where:
bonds (distance) C4'-P energy: -24.025
bonds (distance) P-C4' energy: -30.477
flat angles C4'-P-C4' energy: -26.256
flat angles P-C4'-P energy: -19.143
tors. eta vs tors. theta energy: -42.789
Dist. restrs. and SS energy: 0.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 223
Temperature: 1.250000
Total energy: -458.660961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.660961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.370914 (E_RNA)
where:
Base-Base interactions energy: -335.561
where: short stacking energy: -127.170
Base-Backbone interact. energy: -0.053
local terms energy: -123.756433
where:
bonds (distance) C4'-P energy: -20.368
bonds (distance) P-C4' energy: -26.643
flat angles C4'-P-C4' energy: -23.462
flat angles P-C4'-P energy: -16.178
tors. eta vs tors. theta energy: -37.105
Dist. restrs. and SS energy: 0.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 223
Temperature: 1.300000
Total energy: -428.077974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.077974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.889375 (E_RNA)
where:
Base-Base interactions energy: -310.606
where: short stacking energy: -116.242
Base-Backbone interact. energy: 0.056
local terms energy: -122.339210
where:
bonds (distance) C4'-P energy: -17.761
bonds (distance) P-C4' energy: -26.129
flat angles C4'-P-C4' energy: -25.956
flat angles P-C4'-P energy: -21.413
tors. eta vs tors. theta energy: -31.079
Dist. restrs. and SS energy: 4.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 223
Temperature: 1.350000
Total energy: -422.356439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.356439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.188856 (E_RNA)
where:
Base-Base interactions energy: -302.770
where: short stacking energy: -115.231
Base-Backbone interact. energy: 5.056
local terms energy: -125.708627
where:
bonds (distance) C4'-P energy: -17.532
bonds (distance) P-C4' energy: -26.046
flat angles C4'-P-C4' energy: -23.470
flat angles P-C4'-P energy: -22.387
tors. eta vs tors. theta energy: -36.274
Dist. restrs. and SS energy: 0.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 224
Temperature: 0.900000
Total energy: -541.878135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.878135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.192959 (E_RNA)
where:
Base-Base interactions energy: -386.579
where: short stacking energy: -155.050
Base-Backbone interact. energy: -0.256
local terms energy: -156.357580
where:
bonds (distance) C4'-P energy: -22.331
bonds (distance) P-C4' energy: -27.313
flat angles C4'-P-C4' energy: -34.439
flat angles P-C4'-P energy: -23.750
tors. eta vs tors. theta energy: -48.525
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: 9
=====================================
Write number: 224
Temperature: 0.950000
Total energy: -537.799947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.799947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.152199 (E_RNA)
where:
Base-Base interactions energy: -378.357
where: short stacking energy: -149.613
Base-Backbone interact. energy: 0.451
local terms energy: -160.245299
where:
bonds (distance) C4'-P energy: -28.215
bonds (distance) P-C4' energy: -32.422
flat angles C4'-P-C4' energy: -32.953
flat angles P-C4'-P energy: -17.559
tors. eta vs tors. theta energy: -49.096
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 224
Temperature: 1.000000
Total energy: -528.439608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.439608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.693678 (E_RNA)
where:
Base-Base interactions energy: -375.365
where: short stacking energy: -144.693
Base-Backbone interact. energy: -0.060
local terms energy: -153.401307
where:
bonds (distance) C4'-P energy: -21.150
bonds (distance) P-C4' energy: -30.153
flat angles C4'-P-C4' energy: -29.329
flat angles P-C4'-P energy: -25.463
tors. eta vs tors. theta energy: -47.307
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 224
Temperature: 1.050000
Total energy: -520.765043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.765043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.977834 (E_RNA)
where:
Base-Base interactions energy: -372.710
where: short stacking energy: -145.857
Base-Backbone interact. energy: -0.003
local terms energy: -148.565255
where:
bonds (distance) C4'-P energy: -15.404
bonds (distance) P-C4' energy: -30.185
flat angles C4'-P-C4' energy: -33.982
flat angles P-C4'-P energy: -20.123
tors. eta vs tors. theta energy: -48.872
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 224
Temperature: 1.100000
Total energy: -518.488475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.488475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.941579 (E_RNA)
where:
Base-Base interactions energy: -360.765
where: short stacking energy: -143.380
Base-Backbone interact. energy: -0.015
local terms energy: -158.161723
where:
bonds (distance) C4'-P energy: -23.320
bonds (distance) P-C4' energy: -29.956
flat angles C4'-P-C4' energy: -30.295
flat angles P-C4'-P energy: -25.962
tors. eta vs tors. theta energy: -48.629
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 224
Temperature: 1.150000
Total energy: -518.179394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.179394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.502949 (E_RNA)
where:
Base-Base interactions energy: -373.911
where: short stacking energy: -142.955
Base-Backbone interact. energy: -0.008
local terms energy: -144.583598
where:
bonds (distance) C4'-P energy: -24.999
bonds (distance) P-C4' energy: -25.808
flat angles C4'-P-C4' energy: -28.978
flat angles P-C4'-P energy: -23.062
tors. eta vs tors. theta energy: -41.737
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: 7, replica: 10
=====================================
Write number: 224
Temperature: 1.200000
Total energy: -492.997586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.997586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.901350 (E_RNA)
where:
Base-Base interactions energy: -357.208
where: short stacking energy: -142.421
Base-Backbone interact. energy: -0.004
local terms energy: -137.115448
where:
bonds (distance) C4'-P energy: -22.401
bonds (distance) P-C4' energy: -29.219
flat angles C4'-P-C4' energy: -26.742
flat angles P-C4'-P energy: -13.237
tors. eta vs tors. theta energy: -45.516
Dist. restrs. and SS energy: 0.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 224
Temperature: 1.250000
Total energy: -474.930538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.930538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.621663 (E_RNA)
where:
Base-Base interactions energy: -334.996
where: short stacking energy: -128.868
Base-Backbone interact. energy: -0.587
local terms energy: -140.038735
where:
bonds (distance) C4'-P energy: -25.078
bonds (distance) P-C4' energy: -25.645
flat angles C4'-P-C4' energy: -25.152
flat angles P-C4'-P energy: -20.033
tors. eta vs tors. theta energy: -44.130
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: 9, replica: 7
=====================================
Write number: 224
Temperature: 1.300000
Total energy: -435.218895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.218895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.400734 (E_RNA)
where:
Base-Base interactions energy: -310.466
where: short stacking energy: -109.897
Base-Backbone interact. energy: -1.531
local terms energy: -126.403606
where:
bonds (distance) C4'-P energy: -30.258
bonds (distance) P-C4' energy: -21.392
flat angles C4'-P-C4' energy: -23.548
flat angles P-C4'-P energy: -18.804
tors. eta vs tors. theta energy: -32.402
Dist. restrs. and SS energy: 3.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 224
Temperature: 1.350000
Total energy: -396.201458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.201458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.057179 (E_RNA)
where:
Base-Base interactions energy: -291.691
where: short stacking energy: -108.440
Base-Backbone interact. energy: -0.058
local terms energy: -113.308165
where:
bonds (distance) C4'-P energy: -22.777
bonds (distance) P-C4' energy: -21.203
flat angles C4'-P-C4' energy: -23.250
flat angles P-C4'-P energy: -10.987
tors. eta vs tors. theta energy: -35.091
Dist. restrs. and SS energy: 8.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 225
Temperature: 0.900000
Total energy: -548.078928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.078928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.202497 (E_RNA)
where:
Base-Base interactions energy: -389.750
where: short stacking energy: -157.526
Base-Backbone interact. energy: -0.002
local terms energy: -158.450427
where:
bonds (distance) C4'-P energy: -24.401
bonds (distance) P-C4' energy: -30.680
flat angles C4'-P-C4' energy: -33.682
flat angles P-C4'-P energy: -22.195
tors. eta vs tors. theta energy: -47.492
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 225
Temperature: 0.950000
Total energy: -545.572054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.572054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.694886 (E_RNA)
where:
Base-Base interactions energy: -385.460
where: short stacking energy: -153.227
Base-Backbone interact. energy: -0.005
local terms energy: -160.229839
where:
bonds (distance) C4'-P energy: -23.974
bonds (distance) P-C4' energy: -29.299
flat angles C4'-P-C4' energy: -32.869
flat angles P-C4'-P energy: -23.909
tors. eta vs tors. theta energy: -50.179
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 225
Temperature: 1.000000
Total energy: -531.097676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.097676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.264902 (E_RNA)
where:
Base-Base interactions energy: -381.328
where: short stacking energy: -151.383
Base-Backbone interact. energy: 0.764
local terms energy: -150.701179
where:
bonds (distance) C4'-P energy: -21.315
bonds (distance) P-C4' energy: -25.394
flat angles C4'-P-C4' energy: -31.004
flat angles P-C4'-P energy: -23.866
tors. eta vs tors. theta energy: -49.123
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 225
Temperature: 1.050000
Total energy: -522.465777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.465777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.739924 (E_RNA)
where:
Base-Base interactions energy: -370.202
where: short stacking energy: -148.540
Base-Backbone interact. energy: -0.001
local terms energy: -152.536821
where:
bonds (distance) C4'-P energy: -21.355
bonds (distance) P-C4' energy: -18.245
flat angles C4'-P-C4' energy: -36.679
flat angles P-C4'-P energy: -26.043
tors. eta vs tors. theta energy: -50.216
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: 5, replica: 3
=====================================
Write number: 225
Temperature: 1.100000
Total energy: -520.211996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.211996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.435554 (E_RNA)
where:
Base-Base interactions energy: -374.217
where: short stacking energy: -150.244
Base-Backbone interact. energy: -0.157
local terms energy: -148.560822
where:
bonds (distance) C4'-P energy: -21.164
bonds (distance) P-C4' energy: -29.171
flat angles C4'-P-C4' energy: -31.292
flat angles P-C4'-P energy: -21.554
tors. eta vs tors. theta energy: -45.381
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.500 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 225
Temperature: 1.150000
Total energy: -503.200281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.200281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.798198 (E_RNA)
where:
Base-Base interactions energy: -358.385
where: short stacking energy: -140.554
Base-Backbone interact. energy: -0.031
local terms energy: -145.748061
where:
bonds (distance) C4'-P energy: -23.561
bonds (distance) P-C4' energy: -29.399
flat angles C4'-P-C4' energy: -27.910
flat angles P-C4'-P energy: -18.266
tors. eta vs tors. theta energy: -46.613
Dist. restrs. and SS energy: 0.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 225
Temperature: 1.200000
Total energy: -498.838775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.838775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.383323 (E_RNA)
where:
Base-Base interactions energy: -354.756
where: short stacking energy: -134.486
Base-Backbone interact. energy: -0.012
local terms energy: -144.614879
where:
bonds (distance) C4'-P energy: -22.842
bonds (distance) P-C4' energy: -23.728
flat angles C4'-P-C4' energy: -29.101
flat angles P-C4'-P energy: -22.605
tors. eta vs tors. theta energy: -46.338
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: 7
=====================================
Write number: 225
Temperature: 1.250000
Total energy: -442.855882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.855882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.082939 (E_RNA)
where:
Base-Base interactions energy: -313.650
where: short stacking energy: -111.740
Base-Backbone interact. energy: -0.942
local terms energy: -129.490736
where:
bonds (distance) C4'-P energy: -19.969
bonds (distance) P-C4' energy: -28.846
flat angles C4'-P-C4' energy: -28.148
flat angles P-C4'-P energy: -20.962
tors. eta vs tors. theta energy: -31.565
Dist. restrs. and SS energy: 1.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 225
Temperature: 1.300000
Total energy: -475.988400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.988400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.487565 (E_RNA)
where:
Base-Base interactions energy: -338.527
where: short stacking energy: -129.232
Base-Backbone interact. energy: -0.072
local terms energy: -137.888288
where:
bonds (distance) C4'-P energy: -28.067
bonds (distance) P-C4' energy: -21.045
flat angles C4'-P-C4' energy: -29.820
flat angles P-C4'-P energy: -15.073
tors. eta vs tors. theta energy: -43.883
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: 10, replica: 2
=====================================
Write number: 225
Temperature: 1.350000
Total energy: -393.236461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.236461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.295413 (E_RNA)
where:
Base-Base interactions energy: -303.956
where: short stacking energy: -116.327
Base-Backbone interact. energy: -0.051
local terms energy: -94.288940
where:
bonds (distance) C4'-P energy: -7.664
bonds (distance) P-C4' energy: -20.915
flat angles C4'-P-C4' energy: -23.543
flat angles P-C4'-P energy: -11.925
tors. eta vs tors. theta energy: -30.242
Dist. restrs. and SS energy: 5.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 226
Temperature: 0.900000
Total energy: -548.108441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.108441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.263560 (E_RNA)
where:
Base-Base interactions energy: -388.708
where: short stacking energy: -154.882
Base-Backbone interact. energy: -0.018
local terms energy: -159.538355
where:
bonds (distance) C4'-P energy: -30.810
bonds (distance) P-C4' energy: -25.375
flat angles C4'-P-C4' energy: -31.716
flat angles P-C4'-P energy: -24.961
tors. eta vs tors. theta energy: -46.677
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 226
Temperature: 0.950000
Total energy: -533.655585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.655585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.860236 (E_RNA)
where:
Base-Base interactions energy: -372.768
where: short stacking energy: -144.423
Base-Backbone interact. energy: -0.353
local terms energy: -160.739486
where:
bonds (distance) C4'-P energy: -31.728
bonds (distance) P-C4' energy: -28.620
flat angles C4'-P-C4' energy: -27.862
flat angles P-C4'-P energy: -25.854
tors. eta vs tors. theta energy: -46.675
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 226
Temperature: 1.000000
Total energy: -532.108491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.108491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.420061 (E_RNA)
where:
Base-Base interactions energy: -382.177
where: short stacking energy: -146.469
Base-Backbone interact. energy: -0.002
local terms energy: -152.241170
where:
bonds (distance) C4'-P energy: -28.719
bonds (distance) P-C4' energy: -26.416
flat angles C4'-P-C4' energy: -28.674
flat angles P-C4'-P energy: -19.757
tors. eta vs tors. theta energy: -48.676
Dist. restrs. and SS energy: 2.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 226
Temperature: 1.050000
Total energy: -526.053523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.053523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.540879 (E_RNA)
where:
Base-Base interactions energy: -378.097
where: short stacking energy: -150.437
Base-Backbone interact. energy: -0.015
local terms energy: -148.429806
where:
bonds (distance) C4'-P energy: -21.727
bonds (distance) P-C4' energy: -28.531
flat angles C4'-P-C4' energy: -29.254
flat angles P-C4'-P energy: -22.827
tors. eta vs tors. theta energy: -46.091
Dist. restrs. and SS energy: 0.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 226
Temperature: 1.100000
Total energy: -528.828262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.828262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.449503 (E_RNA)
where:
Base-Base interactions energy: -375.438
where: short stacking energy: -142.827
Base-Backbone interact. energy: -0.002
local terms energy: -154.009532
where:
bonds (distance) C4'-P energy: -28.099
bonds (distance) P-C4' energy: -26.361
flat angles C4'-P-C4' energy: -28.899
flat angles P-C4'-P energy: -25.986
tors. eta vs tors. theta energy: -44.664
Dist. restrs. and SS energy: 0.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 226
Temperature: 1.150000
Total energy: -494.197027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.197027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.325198 (E_RNA)
where:
Base-Base interactions energy: -354.527
where: short stacking energy: -134.038
Base-Backbone interact. energy: 0.042
local terms energy: -139.839967
where:
bonds (distance) C4'-P energy: -20.956
bonds (distance) P-C4' energy: -16.507
flat angles C4'-P-C4' energy: -34.172
flat angles P-C4'-P energy: -22.417
tors. eta vs tors. theta energy: -45.788
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: 7, replica: 8
=====================================
Write number: 226
Temperature: 1.200000
Total energy: -505.860931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.860931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.074933 (E_RNA)
where:
Base-Base interactions energy: -367.513
where: short stacking energy: -138.367
Base-Backbone interact. energy: -0.001
local terms energy: -138.700188
where:
bonds (distance) C4'-P energy: -25.228
bonds (distance) P-C4' energy: -21.803
flat angles C4'-P-C4' energy: -29.317
flat angles P-C4'-P energy: -18.625
tors. eta vs tors. theta energy: -43.727
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 226
Temperature: 1.250000
Total energy: -429.442016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.442016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.178775 (E_RNA)
where:
Base-Base interactions energy: -304.856
where: short stacking energy: -106.216
Base-Backbone interact. energy: -1.719
local terms energy: -124.603526
where:
bonds (distance) C4'-P energy: -22.808
bonds (distance) P-C4' energy: -18.754
flat angles C4'-P-C4' energy: -29.534
flat angles P-C4'-P energy: -14.304
tors. eta vs tors. theta energy: -39.204
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: 9, replica: 1
=====================================
Write number: 226
Temperature: 1.300000
Total energy: -467.921576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.921576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.243256 (E_RNA)
where:
Base-Base interactions energy: -347.190
where: short stacking energy: -131.117
Base-Backbone interact. energy: -0.171
local terms energy: -120.881712
where:
bonds (distance) C4'-P energy: -19.673
bonds (distance) P-C4' energy: -16.923
flat angles C4'-P-C4' energy: -22.732
flat angles P-C4'-P energy: -18.770
tors. eta vs tors. theta energy: -42.784
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: 10, replica: 2
=====================================
Write number: 226
Temperature: 1.350000
Total energy: -399.734647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.734647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.004024 (E_RNA)
where:
Base-Base interactions energy: -282.982
where: short stacking energy: -102.212
Base-Backbone interact. energy: -0.684
local terms energy: -121.892029
where:
bonds (distance) C4'-P energy: -18.568
bonds (distance) P-C4' energy: -27.405
flat angles C4'-P-C4' energy: -31.195
flat angles P-C4'-P energy: -13.177
tors. eta vs tors. theta energy: -31.547
Dist. restrs. and SS energy: 4.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.554 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 227
Temperature: 0.900000
Total energy: -549.854851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.854851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.779665 (E_RNA)
where:
Base-Base interactions energy: -389.931
where: short stacking energy: -155.442
Base-Backbone interact. energy: -0.012
local terms energy: -160.836890
where:
bonds (distance) C4'-P energy: -29.171
bonds (distance) P-C4' energy: -29.124
flat angles C4'-P-C4' energy: -26.719
flat angles P-C4'-P energy: -25.010
tors. eta vs tors. theta energy: -50.812
Dist. restrs. and SS energy: 0.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 227
Temperature: 0.950000
Total energy: -536.539605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.539605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.277818 (E_RNA)
where:
Base-Base interactions energy: -389.519
where: short stacking energy: -146.768
Base-Backbone interact. energy: -0.055
local terms energy: -148.024250
where:
bonds (distance) C4'-P energy: -29.369
bonds (distance) P-C4' energy: -24.328
flat angles C4'-P-C4' energy: -30.053
flat angles P-C4'-P energy: -16.657
tors. eta vs tors. theta energy: -47.617
Dist. restrs. and SS energy: 0.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 227
Temperature: 1.000000
Total energy: -540.366821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.366821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.469946 (E_RNA)
where:
Base-Base interactions energy: -379.670
where: short stacking energy: -147.445
Base-Backbone interact. energy: -0.007
local terms energy: -161.792333
where:
bonds (distance) C4'-P energy: -33.339
bonds (distance) P-C4' energy: -24.326
flat angles C4'-P-C4' energy: -31.950
flat angles P-C4'-P energy: -21.153
tors. eta vs tors. theta energy: -51.024
Dist. restrs. and SS energy: 1.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 227
Temperature: 1.050000
Total energy: -527.280095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.280095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.835122 (E_RNA)
where:
Base-Base interactions energy: -374.619
where: short stacking energy: -149.793
Base-Backbone interact. energy: -0.003
local terms energy: -153.212849
where:
bonds (distance) C4'-P energy: -30.370
bonds (distance) P-C4' energy: -25.082
flat angles C4'-P-C4' energy: -27.719
flat angles P-C4'-P energy: -21.171
tors. eta vs tors. theta energy: -48.870
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: 5, replica: 10
=====================================
Write number: 227
Temperature: 1.100000
Total energy: -508.445849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.445849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.987596 (E_RNA)
where:
Base-Base interactions energy: -370.423
where: short stacking energy: -140.280
Base-Backbone interact. energy: 0.837
local terms energy: -139.401370
where:
bonds (distance) C4'-P energy: -20.618
bonds (distance) P-C4' energy: -23.819
flat angles C4'-P-C4' energy: -28.390
flat angles P-C4'-P energy: -24.801
tors. eta vs tors. theta energy: -41.773
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: 3
=====================================
Write number: 227
Temperature: 1.150000
Total energy: -509.611901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.611901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.259941 (E_RNA)
where:
Base-Base interactions energy: -367.201
where: short stacking energy: -146.918
Base-Backbone interact. energy: -0.103
local terms energy: -142.956351
where:
bonds (distance) C4'-P energy: -17.126
bonds (distance) P-C4' energy: -23.602
flat angles C4'-P-C4' energy: -32.329
flat angles P-C4'-P energy: -22.953
tors. eta vs tors. theta energy: -46.946
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: 8
=====================================
Write number: 227
Temperature: 1.200000
Total energy: -505.529560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.529560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.945348 (E_RNA)
where:
Base-Base interactions energy: -366.650
where: short stacking energy: -141.293
Base-Backbone interact. energy: -0.021
local terms energy: -139.434855
where:
bonds (distance) C4'-P energy: -20.689
bonds (distance) P-C4' energy: -20.820
flat angles C4'-P-C4' energy: -30.411
flat angles P-C4'-P energy: -18.395
tors. eta vs tors. theta energy: -49.120
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 227
Temperature: 1.250000
Total energy: -481.826935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.826935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.624045 (E_RNA)
where:
Base-Base interactions energy: -345.854
where: short stacking energy: -130.839
Base-Backbone interact. energy: -0.078
local terms energy: -136.692400
where:
bonds (distance) C4'-P energy: -22.564
bonds (distance) P-C4' energy: -22.008
flat angles C4'-P-C4' energy: -29.598
flat angles P-C4'-P energy: -16.000
tors. eta vs tors. theta energy: -46.521
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: 9, replica: 7
=====================================
Write number: 227
Temperature: 1.300000
Total energy: -451.215383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.215383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.592604 (E_RNA)
where:
Base-Base interactions energy: -332.274
where: short stacking energy: -118.763
Base-Backbone interact. energy: 1.929
local terms energy: -122.246974
where:
bonds (distance) C4'-P energy: -18.551
bonds (distance) P-C4' energy: -23.370
flat angles C4'-P-C4' energy: -27.963
flat angles P-C4'-P energy: -17.301
tors. eta vs tors. theta energy: -35.063
Dist. restrs. and SS energy: 1.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 227
Temperature: 1.350000
Total energy: -405.643353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.643353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.998666 (E_RNA)
where:
Base-Base interactions energy: -289.277
where: short stacking energy: -103.305
Base-Backbone interact. energy: 1.772
local terms energy: -121.494247
where:
bonds (distance) C4'-P energy: -21.940
bonds (distance) P-C4' energy: -27.229
flat angles C4'-P-C4' energy: -19.249
flat angles P-C4'-P energy: -22.195
tors. eta vs tors. theta energy: -30.881
Dist. restrs. and SS energy: 3.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 228
Temperature: 0.900000
Total energy: -546.061952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.061952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.688218 (E_RNA)
where:
Base-Base interactions energy: -383.149
where: short stacking energy: -159.836
Base-Backbone interact. energy: -0.005
local terms energy: -163.534070
where:
bonds (distance) C4'-P energy: -29.878
bonds (distance) P-C4' energy: -28.051
flat angles C4'-P-C4' energy: -33.385
flat angles P-C4'-P energy: -25.237
tors. eta vs tors. theta energy: -46.984
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: 2, replica: 5
=====================================
Write number: 228
Temperature: 0.950000
Total energy: -528.588790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.588790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.749318 (E_RNA)
where:
Base-Base interactions energy: -378.957
where: short stacking energy: -147.709
Base-Backbone interact. energy: -0.167
local terms energy: -149.625665
where:
bonds (distance) C4'-P energy: -20.269
bonds (distance) P-C4' energy: -26.309
flat angles C4'-P-C4' energy: -33.894
flat angles P-C4'-P energy: -22.959
tors. eta vs tors. theta energy: -46.193
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 228
Temperature: 1.000000
Total energy: -532.398409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.398409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.542390 (E_RNA)
where:
Base-Base interactions energy: -381.754
where: short stacking energy: -150.376
Base-Backbone interact. energy: -0.005
local terms energy: -150.783292
where:
bonds (distance) C4'-P energy: -28.814
bonds (distance) P-C4' energy: -24.992
flat angles C4'-P-C4' energy: -29.902
flat angles P-C4'-P energy: -18.065
tors. eta vs tors. theta energy: -49.010
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 228
Temperature: 1.050000
Total energy: -533.456602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.456602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.846436 (E_RNA)
where:
Base-Base interactions energy: -377.630
where: short stacking energy: -151.535
Base-Backbone interact. energy: -0.042
local terms energy: -156.174259
where:
bonds (distance) C4'-P energy: -26.106
bonds (distance) P-C4' energy: -27.757
flat angles C4'-P-C4' energy: -30.480
flat angles P-C4'-P energy: -21.375
tors. eta vs tors. theta energy: -50.456
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 228
Temperature: 1.100000
Total energy: -503.004873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.004873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.413324 (E_RNA)
where:
Base-Base interactions energy: -360.175
where: short stacking energy: -138.307
Base-Backbone interact. energy: 2.217
local terms energy: -145.455414
where:
bonds (distance) C4'-P energy: -24.976
bonds (distance) P-C4' energy: -25.928
flat angles C4'-P-C4' energy: -27.968
flat angles P-C4'-P energy: -19.923
tors. eta vs tors. theta energy: -46.660
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 228
Temperature: 1.150000
Total energy: -502.631961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.631961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.012753 (E_RNA)
where:
Base-Base interactions energy: -364.116
where: short stacking energy: -139.047
Base-Backbone interact. energy: -0.168
local terms energy: -138.728473
where:
bonds (distance) C4'-P energy: -28.895
bonds (distance) P-C4' energy: -21.919
flat angles C4'-P-C4' energy: -22.981
flat angles P-C4'-P energy: -21.882
tors. eta vs tors. theta energy: -43.052
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 228
Temperature: 1.200000
Total energy: -502.003830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.003830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.447759 (E_RNA)
where:
Base-Base interactions energy: -364.168
where: short stacking energy: -141.950
Base-Backbone interact. energy: -0.043
local terms energy: -138.563486
where:
bonds (distance) C4'-P energy: -18.788
bonds (distance) P-C4' energy: -26.019
flat angles C4'-P-C4' energy: -30.550
flat angles P-C4'-P energy: -16.652
tors. eta vs tors. theta energy: -46.556
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 228
Temperature: 1.250000
Total energy: -485.346640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.346640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.867440 (E_RNA)
where:
Base-Base interactions energy: -351.968
where: short stacking energy: -135.376
Base-Backbone interact. energy: 0.439
local terms energy: -134.338997
where:
bonds (distance) C4'-P energy: -21.608
bonds (distance) P-C4' energy: -25.137
flat angles C4'-P-C4' energy: -25.957
flat angles P-C4'-P energy: -16.340
tors. eta vs tors. theta energy: -45.297
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: 9, replica: 7
=====================================
Write number: 228
Temperature: 1.300000
Total energy: -434.149619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.149619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.157655 (E_RNA)
where:
Base-Base interactions energy: -321.230
where: short stacking energy: -113.525
Base-Backbone interact. energy: 0.573
local terms energy: -114.500726
where:
bonds (distance) C4'-P energy: -21.255
bonds (distance) P-C4' energy: -22.459
flat angles C4'-P-C4' energy: -19.569
flat angles P-C4'-P energy: -19.191
tors. eta vs tors. theta energy: -32.028
Dist. restrs. and SS energy: 1.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 228
Temperature: 1.350000
Total energy: -413.499118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.499118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.036591 (E_RNA)
where:
Base-Base interactions energy: -301.081
where: short stacking energy: -113.339
Base-Backbone interact. energy: 2.422
local terms energy: -117.378431
where:
bonds (distance) C4'-P energy: -21.051
bonds (distance) P-C4' energy: -20.347
flat angles C4'-P-C4' energy: -27.321
flat angles P-C4'-P energy: -20.802
tors. eta vs tors. theta energy: -27.858
Dist. restrs. and SS energy: 2.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 229
Temperature: 0.900000
Total energy: -546.907944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.907944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.380528 (E_RNA)
where:
Base-Base interactions energy: -383.658
where: short stacking energy: -157.271
Base-Backbone interact. energy: -0.027
local terms energy: -163.695805
where:
bonds (distance) C4'-P energy: -27.913
bonds (distance) P-C4' energy: -29.399
flat angles C4'-P-C4' energy: -31.668
flat angles P-C4'-P energy: -23.688
tors. eta vs tors. theta energy: -51.027
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 229
Temperature: 0.950000
Total energy: -537.948920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.948920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.956178 (E_RNA)
where:
Base-Base interactions energy: -381.101
where: short stacking energy: -148.622
Base-Backbone interact. energy: -0.001
local terms energy: -158.005574
where:
bonds (distance) C4'-P energy: -30.877
bonds (distance) P-C4' energy: -24.391
flat angles C4'-P-C4' energy: -28.362
flat angles P-C4'-P energy: -25.317
tors. eta vs tors. theta energy: -49.059
Dist. restrs. and SS energy: 1.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 229
Temperature: 1.000000
Total energy: -534.978228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.978228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.268785 (E_RNA)
where:
Base-Base interactions energy: -378.031
where: short stacking energy: -153.340
Base-Backbone interact. energy: 0.029
local terms energy: -157.266656
where:
bonds (distance) C4'-P energy: -22.682
bonds (distance) P-C4' energy: -32.897
flat angles C4'-P-C4' energy: -30.567
flat angles P-C4'-P energy: -24.125
tors. eta vs tors. theta energy: -46.996
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: 4, replica: 4
=====================================
Write number: 229
Temperature: 1.050000
Total energy: -520.310569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.310569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.571715 (E_RNA)
where:
Base-Base interactions energy: -372.981
where: short stacking energy: -147.451
Base-Backbone interact. energy: -0.006
local terms energy: -148.245337
where:
bonds (distance) C4'-P energy: -22.931
bonds (distance) P-C4' energy: -31.722
flat angles C4'-P-C4' energy: -29.333
flat angles P-C4'-P energy: -17.888
tors. eta vs tors. theta energy: -46.372
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 229
Temperature: 1.100000
Total energy: -504.438518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.438518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.991446 (E_RNA)
where:
Base-Base interactions energy: -357.732
where: short stacking energy: -133.859
Base-Backbone interact. energy: -0.266
local terms energy: -146.993572
where:
bonds (distance) C4'-P energy: -26.291
bonds (distance) P-C4' energy: -26.439
flat angles C4'-P-C4' energy: -30.966
flat angles P-C4'-P energy: -17.700
tors. eta vs tors. theta energy: -45.597
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 229
Temperature: 1.150000
Total energy: -508.892277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.892277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.924969 (E_RNA)
where:
Base-Base interactions energy: -363.101
where: short stacking energy: -134.884
Base-Backbone interact. energy: -0.408
local terms energy: -146.924316
where:
bonds (distance) C4'-P energy: -25.784
bonds (distance) P-C4' energy: -31.069
flat angles C4'-P-C4' energy: -25.986
flat angles P-C4'-P energy: -18.414
tors. eta vs tors. theta energy: -45.671
Dist. restrs. and SS energy: 1.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 229
Temperature: 1.200000
Total energy: -497.578482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.578482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.914037 (E_RNA)
where:
Base-Base interactions energy: -358.166
where: short stacking energy: -136.865
Base-Backbone interact. energy: -0.007
local terms energy: -139.740293
where:
bonds (distance) C4'-P energy: -20.245
bonds (distance) P-C4' energy: -22.544
flat angles C4'-P-C4' energy: -30.304
flat angles P-C4'-P energy: -20.404
tors. eta vs tors. theta energy: -46.243
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 229
Temperature: 1.250000
Total energy: -488.335148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.335148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.433023 (E_RNA)
where:
Base-Base interactions energy: -354.316
where: short stacking energy: -136.446
Base-Backbone interact. energy: -0.017
local terms energy: -137.105723
where:
bonds (distance) C4'-P energy: -15.850
bonds (distance) P-C4' energy: -25.938
flat angles C4'-P-C4' energy: -27.605
flat angles P-C4'-P energy: -23.202
tors. eta vs tors. theta energy: -44.510
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.005 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 229
Temperature: 1.300000
Total energy: -418.550330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.550330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.211027 (E_RNA)
where:
Base-Base interactions energy: -304.795
where: short stacking energy: -109.436
Base-Backbone interact. energy: -0.917
local terms energy: -114.498772
where:
bonds (distance) C4'-P energy: -28.428
bonds (distance) P-C4' energy: -24.107
flat angles C4'-P-C4' energy: -23.463
flat angles P-C4'-P energy: -13.410
tors. eta vs tors. theta energy: -25.091
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: 10, replica: 2
=====================================
Write number: 229
Temperature: 1.350000
Total energy: -403.899234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.899234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.203028 (E_RNA)
where:
Base-Base interactions energy: -292.135
where: short stacking energy: -108.652
Base-Backbone interact. energy: 1.797
local terms energy: -115.864916
where:
bonds (distance) C4'-P energy: -20.977
bonds (distance) P-C4' energy: -19.624
flat angles C4'-P-C4' energy: -28.881
flat angles P-C4'-P energy: -16.660
tors. eta vs tors. theta energy: -29.723
Dist. restrs. and SS energy: 2.304 (S_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: 230
Temperature: 0.900000
Total energy: -546.289617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.289617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.462030 (E_RNA)
where:
Base-Base interactions energy: -383.946
where: short stacking energy: -153.787
Base-Backbone interact. energy: -0.005
local terms energy: -162.510559
where:
bonds (distance) C4'-P energy: -27.378
bonds (distance) P-C4' energy: -31.220
flat angles C4'-P-C4' energy: -33.493
flat angles P-C4'-P energy: -20.350
tors. eta vs tors. theta energy: -50.069
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 230
Temperature: 0.950000
Total energy: -547.756835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.756835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.368176 (E_RNA)
where:
Base-Base interactions energy: -392.813
where: short stacking energy: -152.081
Base-Backbone interact. energy: -0.049
local terms energy: -155.506120
where:
bonds (distance) C4'-P energy: -22.769
bonds (distance) P-C4' energy: -30.193
flat angles C4'-P-C4' energy: -34.064
flat angles P-C4'-P energy: -22.140
tors. eta vs tors. theta energy: -46.340
Dist. restrs. and SS energy: 0.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 230
Temperature: 1.000000
Total energy: -523.517922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.517922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.321502 (E_RNA)
where:
Base-Base interactions energy: -373.391
where: short stacking energy: -148.131
Base-Backbone interact. energy: -0.006
local terms energy: -151.186882
where:
bonds (distance) C4'-P energy: -23.274
bonds (distance) P-C4' energy: -26.105
flat angles C4'-P-C4' energy: -30.103
flat angles P-C4'-P energy: -25.209
tors. eta vs tors. theta energy: -46.495
Dist. restrs. and SS energy: 0.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 230
Temperature: 1.050000
Total energy: -513.148062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.148062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.216388 (E_RNA)
where:
Base-Base interactions energy: -361.235
where: short stacking energy: -143.002
Base-Backbone interact. energy: -0.004
local terms energy: -152.977090
where:
bonds (distance) C4'-P energy: -22.523
bonds (distance) P-C4' energy: -26.529
flat angles C4'-P-C4' energy: -30.375
flat angles P-C4'-P energy: -26.405
tors. eta vs tors. theta energy: -47.144
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: 5, replica: 8
=====================================
Write number: 230
Temperature: 1.100000
Total energy: -517.787005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.787005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.223136 (E_RNA)
where:
Base-Base interactions energy: -369.007
where: short stacking energy: -142.622
Base-Backbone interact. energy: -0.003
local terms energy: -149.215380
where:
bonds (distance) C4'-P energy: -22.454
bonds (distance) P-C4' energy: -26.026
flat angles C4'-P-C4' energy: -30.552
flat angles P-C4'-P energy: -22.103
tors. eta vs tors. theta energy: -48.080
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 230
Temperature: 1.150000
Total energy: -505.739643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.739643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.585105 (E_RNA)
where:
Base-Base interactions energy: -372.215
where: short stacking energy: -139.352
Base-Backbone interact. energy: -0.044
local terms energy: -135.325508
where:
bonds (distance) C4'-P energy: -18.958
bonds (distance) P-C4' energy: -20.797
flat angles C4'-P-C4' energy: -30.287
flat angles P-C4'-P energy: -18.650
tors. eta vs tors. theta energy: -46.634
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: 7, replica: 10
=====================================
Write number: 230
Temperature: 1.200000
Total energy: -508.233675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.233675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.525648 (E_RNA)
where:
Base-Base interactions energy: -356.795
where: short stacking energy: -140.480
Base-Backbone interact. energy: -0.002
local terms energy: -151.728741
where:
bonds (distance) C4'-P energy: -26.472
bonds (distance) P-C4' energy: -29.600
flat angles C4'-P-C4' energy: -29.265
flat angles P-C4'-P energy: -20.925
tors. eta vs tors. theta energy: -45.467
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 230
Temperature: 1.250000
Total energy: -485.910676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.910676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.127174 (E_RNA)
where:
Base-Base interactions energy: -353.175
where: short stacking energy: -131.659
Base-Backbone interact. energy: 1.567
local terms energy: -134.519077
where:
bonds (distance) C4'-P energy: -19.958
bonds (distance) P-C4' energy: -18.802
flat angles C4'-P-C4' energy: -29.738
flat angles P-C4'-P energy: -19.458
tors. eta vs tors. theta energy: -46.562
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 230
Temperature: 1.300000
Total energy: -427.363021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.363021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.362225 (E_RNA)
where:
Base-Base interactions energy: -311.429
where: short stacking energy: -112.738
Base-Backbone interact. energy: 1.420
local terms energy: -118.352763
where:
bonds (distance) C4'-P energy: -16.956
bonds (distance) P-C4' energy: -21.148
flat angles C4'-P-C4' energy: -23.981
flat angles P-C4'-P energy: -19.904
tors. eta vs tors. theta energy: -36.365
Dist. restrs. and SS energy: 0.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 230
Temperature: 1.350000
Total energy: -408.064241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.064241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.056195 (E_RNA)
where:
Base-Base interactions energy: -303.212
where: short stacking energy: -109.487
Base-Backbone interact. energy: 1.002
local terms energy: -110.846315
where:
bonds (distance) C4'-P energy: -20.131
bonds (distance) P-C4' energy: -21.395
flat angles C4'-P-C4' energy: -23.275
flat angles P-C4'-P energy: -16.786
tors. eta vs tors. theta energy: -29.259
Dist. restrs. and SS energy: 4.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 231
Temperature: 0.900000
Total energy: -550.275321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.275321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.734186 (E_RNA)
where:
Base-Base interactions energy: -391.105
where: short stacking energy: -157.433
Base-Backbone interact. energy: -0.001
local terms energy: -159.627483
where:
bonds (distance) C4'-P energy: -30.301
bonds (distance) P-C4' energy: -24.981
flat angles C4'-P-C4' energy: -33.093
flat angles P-C4'-P energy: -19.873
tors. eta vs tors. theta energy: -51.378
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 231
Temperature: 0.950000
Total energy: -530.012712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.012712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.641279 (E_RNA)
where:
Base-Base interactions energy: -370.936
where: short stacking energy: -151.203
Base-Backbone interact. energy: -0.240
local terms energy: -159.465550
where:
bonds (distance) C4'-P energy: -33.476
bonds (distance) P-C4' energy: -31.202
flat angles C4'-P-C4' energy: -24.696
flat angles P-C4'-P energy: -24.702
tors. eta vs tors. theta energy: -45.389
Dist. restrs. and SS energy: 0.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 231
Temperature: 1.000000
Total energy: -524.466187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.466187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.958282 (E_RNA)
where:
Base-Base interactions energy: -377.939
where: short stacking energy: -148.145
Base-Backbone interact. energy: -0.592
local terms energy: -146.722806
where:
bonds (distance) C4'-P energy: -28.852
bonds (distance) P-C4' energy: -22.100
flat angles C4'-P-C4' energy: -28.984
flat angles P-C4'-P energy: -16.844
tors. eta vs tors. theta energy: -49.944
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 231
Temperature: 1.050000
Total energy: -527.345098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.345098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.708229 (E_RNA)
where:
Base-Base interactions energy: -371.160
where: short stacking energy: -151.725
Base-Backbone interact. energy: -0.004
local terms energy: -156.543623
where:
bonds (distance) C4'-P energy: -27.514
bonds (distance) P-C4' energy: -26.379
flat angles C4'-P-C4' energy: -30.731
flat angles P-C4'-P energy: -22.208
tors. eta vs tors. theta energy: -49.712
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 231
Temperature: 1.100000
Total energy: -493.997531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.997531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.726751 (E_RNA)
where:
Base-Base interactions energy: -354.318
where: short stacking energy: -136.292
Base-Backbone interact. energy: -0.115
local terms energy: -140.497995
where:
bonds (distance) C4'-P energy: -22.306
bonds (distance) P-C4' energy: -27.834
flat angles C4'-P-C4' energy: -31.127
flat angles P-C4'-P energy: -19.044
tors. eta vs tors. theta energy: -40.187
Dist. restrs. and SS energy: 0.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 231
Temperature: 1.150000
Total energy: -512.065442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.065442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.253214 (E_RNA)
where:
Base-Base interactions energy: -369.125
where: short stacking energy: -142.184
Base-Backbone interact. energy: -0.050
local terms energy: -143.078313
where:
bonds (distance) C4'-P energy: -22.781
bonds (distance) P-C4' energy: -22.614
flat angles C4'-P-C4' energy: -33.790
flat angles P-C4'-P energy: -21.559
tors. eta vs tors. theta energy: -42.334
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 231
Temperature: 1.200000
Total energy: -506.740925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.740925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.247609 (E_RNA)
where:
Base-Base interactions energy: -371.935
where: short stacking energy: -143.894
Base-Backbone interact. energy: -0.033
local terms energy: -135.279867
where:
bonds (distance) C4'-P energy: -14.991
bonds (distance) P-C4' energy: -24.569
flat angles C4'-P-C4' energy: -31.667
flat angles P-C4'-P energy: -17.986
tors. eta vs tors. theta energy: -46.067
Dist. restrs. and SS energy: 0.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 231
Temperature: 1.250000
Total energy: -494.457701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.457701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.909902 (E_RNA)
where:
Base-Base interactions energy: -357.830
where: short stacking energy: -137.812
Base-Backbone interact. energy: -0.005
local terms energy: -137.074480
where:
bonds (distance) C4'-P energy: -16.022
bonds (distance) P-C4' energy: -21.023
flat angles C4'-P-C4' energy: -28.566
flat angles P-C4'-P energy: -25.568
tors. eta vs tors. theta energy: -45.894
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 231
Temperature: 1.300000
Total energy: -413.485156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.485156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.481676 (E_RNA)
where:
Base-Base interactions energy: -297.454
where: short stacking energy: -116.785
Base-Backbone interact. energy: -0.031
local terms energy: -119.996634
where:
bonds (distance) C4'-P energy: -24.458
bonds (distance) P-C4' energy: -26.192
flat angles C4'-P-C4' energy: -25.695
flat angles P-C4'-P energy: -14.893
tors. eta vs tors. theta energy: -28.759
Dist. restrs. and SS energy: 3.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 231
Temperature: 1.350000
Total energy: -393.239567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.239567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.792654 (E_RNA)
where:
Base-Base interactions energy: -287.149
where: short stacking energy: -107.295
Base-Backbone interact. energy: 2.789
local terms energy: -112.433085
where:
bonds (distance) C4'-P energy: -11.976
bonds (distance) P-C4' energy: -29.690
flat angles C4'-P-C4' energy: -26.239
flat angles P-C4'-P energy: -15.694
tors. eta vs tors. theta energy: -28.835
Dist. restrs. and SS energy: 3.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 232
Temperature: 0.900000
Total energy: -556.992992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.992992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.319536 (E_RNA)
where:
Base-Base interactions energy: -389.638
where: short stacking energy: -153.144
Base-Backbone interact. energy: -0.001
local terms energy: -168.104223
where:
bonds (distance) C4'-P energy: -27.374
bonds (distance) P-C4' energy: -29.585
flat angles C4'-P-C4' energy: -33.459
flat angles P-C4'-P energy: -25.466
tors. eta vs tors. theta energy: -52.220
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 232
Temperature: 0.950000
Total energy: -547.895988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.895988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.265533 (E_RNA)
where:
Base-Base interactions energy: -384.136
where: short stacking energy: -150.242
Base-Backbone interact. energy: -0.004
local terms energy: -164.126121
where:
bonds (distance) C4'-P energy: -28.938
bonds (distance) P-C4' energy: -28.215
flat angles C4'-P-C4' energy: -32.283
flat angles P-C4'-P energy: -24.993
tors. eta vs tors. theta energy: -49.697
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 232
Temperature: 1.000000
Total energy: -527.756969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.756969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.988774 (E_RNA)
where:
Base-Base interactions energy: -376.439
where: short stacking energy: -148.517
Base-Backbone interact. energy: -0.001
local terms energy: -151.549662
where:
bonds (distance) C4'-P energy: -24.886
bonds (distance) P-C4' energy: -30.172
flat angles C4'-P-C4' energy: -28.869
flat angles P-C4'-P energy: -18.473
tors. eta vs tors. theta energy: -49.150
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 232
Temperature: 1.050000
Total energy: -523.878026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.878026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.960947 (E_RNA)
where:
Base-Base interactions energy: -367.978
where: short stacking energy: -141.894
Base-Backbone interact. energy: -0.124
local terms energy: -155.964881
where:
bonds (distance) C4'-P energy: -28.751
bonds (distance) P-C4' energy: -26.648
flat angles C4'-P-C4' energy: -27.934
flat angles P-C4'-P energy: -23.886
tors. eta vs tors. theta energy: -48.746
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 232
Temperature: 1.100000
Total energy: -518.334829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.334829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.091174 (E_RNA)
where:
Base-Base interactions energy: -373.605
where: short stacking energy: -141.346
Base-Backbone interact. energy: -0.016
local terms energy: -145.470296
where:
bonds (distance) C4'-P energy: -24.566
bonds (distance) P-C4' energy: -24.875
flat angles C4'-P-C4' energy: -29.017
flat angles P-C4'-P energy: -22.222
tors. eta vs tors. theta energy: -44.791
Dist. restrs. and SS energy: 0.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 232
Temperature: 1.150000
Total energy: -505.979721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.979721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.449173 (E_RNA)
where:
Base-Base interactions energy: -360.233
where: short stacking energy: -139.225
Base-Backbone interact. energy: 0.376
local terms energy: -146.591974
where:
bonds (distance) C4'-P energy: -25.145
bonds (distance) P-C4' energy: -19.845
flat angles C4'-P-C4' energy: -29.104
flat angles P-C4'-P energy: -26.321
tors. eta vs tors. theta energy: -46.177
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 232
Temperature: 1.200000
Total energy: -509.111234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.111234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.330983 (E_RNA)
where:
Base-Base interactions energy: -361.412
where: short stacking energy: -139.009
Base-Backbone interact. energy: -0.285
local terms energy: -147.673455
where:
bonds (distance) C4'-P energy: -23.207
bonds (distance) P-C4' energy: -22.062
flat angles C4'-P-C4' energy: -33.514
flat angles P-C4'-P energy: -24.088
tors. eta vs tors. theta energy: -44.802
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 232
Temperature: 1.250000
Total energy: -504.384860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.384860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.655843 (E_RNA)
where:
Base-Base interactions energy: -361.350
where: short stacking energy: -145.184
Base-Backbone interact. energy: -0.019
local terms energy: -143.286743
where:
bonds (distance) C4'-P energy: -24.831
bonds (distance) P-C4' energy: -23.029
flat angles C4'-P-C4' energy: -34.046
flat angles P-C4'-P energy: -17.545
tors. eta vs tors. theta energy: -43.837
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 232
Temperature: 1.300000
Total energy: -413.257736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.257736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.781034 (E_RNA)
where:
Base-Base interactions energy: -300.591
where: short stacking energy: -111.106
Base-Backbone interact. energy: -0.225
local terms energy: -117.964494
where:
bonds (distance) C4'-P energy: -15.556
bonds (distance) P-C4' energy: -18.696
flat angles C4'-P-C4' energy: -30.031
flat angles P-C4'-P energy: -20.444
tors. eta vs tors. theta energy: -33.237
Dist. restrs. and SS energy: 5.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 232
Temperature: 1.350000
Total energy: -409.515998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.515998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.424099 (E_RNA)
where:
Base-Base interactions energy: -297.104
where: short stacking energy: -100.602
Base-Backbone interact. energy: -0.017
local terms energy: -115.875342
where:
bonds (distance) C4'-P energy: -23.321
bonds (distance) P-C4' energy: -26.310
flat angles C4'-P-C4' energy: -23.000
flat angles P-C4'-P energy: -10.212
tors. eta vs tors. theta energy: -33.033
Dist. restrs. and SS energy: 1.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.572 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 233
Temperature: 0.900000
Total energy: -546.307016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.307016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.912942 (E_RNA)
where:
Base-Base interactions energy: -389.074
where: short stacking energy: -154.584
Base-Backbone interact. energy: 1.239
local terms energy: -159.078171
where:
bonds (distance) C4'-P energy: -27.970
bonds (distance) P-C4' energy: -28.113
flat angles C4'-P-C4' energy: -29.411
flat angles P-C4'-P energy: -24.401
tors. eta vs tors. theta energy: -49.183
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: 2, replica: 8
=====================================
Write number: 233
Temperature: 0.950000
Total energy: -534.030579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.030579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.188099 (E_RNA)
where:
Base-Base interactions energy: -388.829
where: short stacking energy: -156.840
Base-Backbone interact. energy: 0.538
local terms energy: -145.897642
where:
bonds (distance) C4'-P energy: -24.807
bonds (distance) P-C4' energy: -23.805
flat angles C4'-P-C4' energy: -32.599
flat angles P-C4'-P energy: -16.055
tors. eta vs tors. theta energy: -48.631
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 233
Temperature: 1.000000
Total energy: -527.700510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.700510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.278149 (E_RNA)
where:
Base-Base interactions energy: -364.512
where: short stacking energy: -145.290
Base-Backbone interact. energy: -0.004
local terms energy: -163.767571
where:
bonds (distance) C4'-P energy: -28.988
bonds (distance) P-C4' energy: -27.750
flat angles C4'-P-C4' energy: -33.055
flat angles P-C4'-P energy: -25.971
tors. eta vs tors. theta energy: -48.003
Dist. restrs. and SS energy: 0.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 233
Temperature: 1.050000
Total energy: -519.717745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.717745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.935364 (E_RNA)
where:
Base-Base interactions energy: -372.629
where: short stacking energy: -142.108
Base-Backbone interact. energy: -0.003
local terms energy: -147.303384
where:
bonds (distance) C4'-P energy: -22.341
bonds (distance) P-C4' energy: -26.122
flat angles C4'-P-C4' energy: -30.586
flat angles P-C4'-P energy: -23.659
tors. eta vs tors. theta energy: -44.595
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 233
Temperature: 1.100000
Total energy: -513.987298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.987298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.113993 (E_RNA)
where:
Base-Base interactions energy: -375.130
where: short stacking energy: -145.646
Base-Backbone interact. energy: 0.117
local terms energy: -139.432978
where:
bonds (distance) C4'-P energy: -19.974
bonds (distance) P-C4' energy: -23.006
flat angles C4'-P-C4' energy: -25.257
flat angles P-C4'-P energy: -24.380
tors. eta vs tors. theta energy: -46.816
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 233
Temperature: 1.150000
Total energy: -504.796203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.796203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.058041 (E_RNA)
where:
Base-Base interactions energy: -367.876
where: short stacking energy: -138.098
Base-Backbone interact. energy: -0.001
local terms energy: -137.181124
where:
bonds (distance) C4'-P energy: -16.776
bonds (distance) P-C4' energy: -25.460
flat angles C4'-P-C4' energy: -29.311
flat angles P-C4'-P energy: -22.188
tors. eta vs tors. theta energy: -43.446
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 233
Temperature: 1.200000
Total energy: -506.923166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.923166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.766983 (E_RNA)
where:
Base-Base interactions energy: -364.449
where: short stacking energy: -142.344
Base-Backbone interact. energy: 0.163
local terms energy: -143.481396
where:
bonds (distance) C4'-P energy: -21.254
bonds (distance) P-C4' energy: -26.174
flat angles C4'-P-C4' energy: -28.733
flat angles P-C4'-P energy: -25.481
tors. eta vs tors. theta energy: -41.839
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: 8, replica: 3
=====================================
Write number: 233
Temperature: 1.250000
Total energy: -498.072006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.072006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.673692 (E_RNA)
where:
Base-Base interactions energy: -351.246
where: short stacking energy: -140.114
Base-Backbone interact. energy: -0.959
local terms energy: -146.468863
where:
bonds (distance) C4'-P energy: -25.726
bonds (distance) P-C4' energy: -23.694
flat angles C4'-P-C4' energy: -31.546
flat angles P-C4'-P energy: -18.081
tors. eta vs tors. theta energy: -47.422
Dist. restrs. and SS energy: 0.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 233
Temperature: 1.300000
Total energy: -412.180089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.180089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.102092 (E_RNA)
where:
Base-Base interactions energy: -290.154
where: short stacking energy: -106.586
Base-Backbone interact. energy: 1.835
local terms energy: -124.782346
where:
bonds (distance) C4'-P energy: -24.601
bonds (distance) P-C4' energy: -26.744
flat angles C4'-P-C4' energy: -26.755
flat angles P-C4'-P energy: -16.593
tors. eta vs tors. theta energy: -30.090
Dist. restrs. and SS energy: 0.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 233
Temperature: 1.350000
Total energy: -409.980956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.980956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.909845 (E_RNA)
where:
Base-Base interactions energy: -300.298
where: short stacking energy: -114.305
Base-Backbone interact. energy: -0.971
local terms energy: -109.640703
where:
bonds (distance) C4'-P energy: -21.067
bonds (distance) P-C4' energy: -23.492
flat angles C4'-P-C4' energy: -16.913
flat angles P-C4'-P energy: -16.248
tors. eta vs tors. theta energy: -31.920
Dist. restrs. and SS energy: 0.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 234
Temperature: 0.900000
Total energy: -542.656114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.656114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.744809 (E_RNA)
where:
Base-Base interactions energy: -385.009
where: short stacking energy: -153.890
Base-Backbone interact. energy: -0.002
local terms energy: -157.734722
where:
bonds (distance) C4'-P energy: -30.061
bonds (distance) P-C4' energy: -30.216
flat angles C4'-P-C4' energy: -31.823
flat angles P-C4'-P energy: -18.751
tors. eta vs tors. theta energy: -46.884
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 234
Temperature: 0.950000
Total energy: -532.036781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.036781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.759126 (E_RNA)
where:
Base-Base interactions energy: -386.920
where: short stacking energy: -156.235
Base-Backbone interact. energy: -0.011
local terms energy: -145.828351
where:
bonds (distance) C4'-P energy: -20.850
bonds (distance) P-C4' energy: -24.504
flat angles C4'-P-C4' energy: -32.734
flat angles P-C4'-P energy: -20.918
tors. eta vs tors. theta energy: -46.822
Dist. restrs. and SS energy: 0.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 234
Temperature: 1.000000
Total energy: -524.126179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.126179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.343812 (E_RNA)
where:
Base-Base interactions energy: -368.847
where: short stacking energy: -141.263
Base-Backbone interact. energy: -0.001
local terms energy: -155.495984
where:
bonds (distance) C4'-P energy: -21.678
bonds (distance) P-C4' energy: -28.182
flat angles C4'-P-C4' energy: -33.448
flat angles P-C4'-P energy: -24.525
tors. eta vs tors. theta energy: -47.662
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 234
Temperature: 1.050000
Total energy: -526.513046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.513046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.879806 (E_RNA)
where:
Base-Base interactions energy: -376.446
where: short stacking energy: -151.635
Base-Backbone interact. energy: -0.002
local terms energy: -150.431937
where:
bonds (distance) C4'-P energy: -20.844
bonds (distance) P-C4' energy: -26.952
flat angles C4'-P-C4' energy: -31.511
flat angles P-C4'-P energy: -23.787
tors. eta vs tors. theta energy: -47.338
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 234
Temperature: 1.100000
Total energy: -508.213863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.213863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.587172 (E_RNA)
where:
Base-Base interactions energy: -355.768
where: short stacking energy: -141.175
Base-Backbone interact. energy: -0.596
local terms energy: -152.222915
where:
bonds (distance) C4'-P energy: -26.777
bonds (distance) P-C4' energy: -22.781
flat angles C4'-P-C4' energy: -34.856
flat angles P-C4'-P energy: -23.794
tors. eta vs tors. theta energy: -44.014
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 234
Temperature: 1.150000
Total energy: -501.337102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.337102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.466881 (E_RNA)
where:
Base-Base interactions energy: -353.906
where: short stacking energy: -133.880
Base-Backbone interact. energy: -0.008
local terms energy: -148.002313
where:
bonds (distance) C4'-P energy: -25.022
bonds (distance) P-C4' energy: -26.406
flat angles C4'-P-C4' energy: -32.540
flat angles P-C4'-P energy: -20.905
tors. eta vs tors. theta energy: -43.130
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 234
Temperature: 1.200000
Total energy: -506.773012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.773012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.106427 (E_RNA)
where:
Base-Base interactions energy: -367.561
where: short stacking energy: -139.993
Base-Backbone interact. energy: -0.030
local terms energy: -139.514940
where:
bonds (distance) C4'-P energy: -22.399
bonds (distance) P-C4' energy: -26.842
flat angles C4'-P-C4' energy: -25.931
flat angles P-C4'-P energy: -20.260
tors. eta vs tors. theta energy: -44.084
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 234
Temperature: 1.250000
Total energy: -493.209815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.209815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.421477 (E_RNA)
where:
Base-Base interactions energy: -362.293
where: short stacking energy: -136.133
Base-Backbone interact. energy: -0.002
local terms energy: -131.127130
where:
bonds (distance) C4'-P energy: -23.688
bonds (distance) P-C4' energy: -19.625
flat angles C4'-P-C4' energy: -29.476
flat angles P-C4'-P energy: -12.655
tors. eta vs tors. theta energy: -45.683
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 234
Temperature: 1.300000
Total energy: -422.274513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.274513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.562263 (E_RNA)
where:
Base-Base interactions energy: -319.589
where: short stacking energy: -126.016
Base-Backbone interact. energy: 0.047
local terms energy: -109.032494
where:
bonds (distance) C4'-P energy: -13.993
bonds (distance) P-C4' energy: -20.877
flat angles C4'-P-C4' energy: -25.504
flat angles P-C4'-P energy: -17.149
tors. eta vs tors. theta energy: -31.509
Dist. restrs. and SS energy: 5.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 234
Temperature: 1.350000
Total energy: -412.010011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.010011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.556661 (E_RNA)
where:
Base-Base interactions energy: -295.133
where: short stacking energy: -105.809
Base-Backbone interact. energy: -1.049
local terms energy: -117.375072
where:
bonds (distance) C4'-P energy: -13.706
bonds (distance) P-C4' energy: -25.373
flat angles C4'-P-C4' energy: -27.195
flat angles P-C4'-P energy: -19.039
tors. eta vs tors. theta energy: -32.062
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: 1, replica: 8
=====================================
Write number: 235
Temperature: 0.900000
Total energy: -540.858956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.858956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.053757 (E_RNA)
where:
Base-Base interactions energy: -388.958
where: short stacking energy: -153.296
Base-Backbone interact. energy: -0.002
local terms energy: -152.097517
where:
bonds (distance) C4'-P energy: -26.448
bonds (distance) P-C4' energy: -26.114
flat angles C4'-P-C4' energy: -29.520
flat angles P-C4'-P energy: -25.304
tors. eta vs tors. theta energy: -44.712
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 235
Temperature: 0.950000
Total energy: -541.415554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.415554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.698118 (E_RNA)
where:
Base-Base interactions energy: -384.728
where: short stacking energy: -152.997
Base-Backbone interact. energy: -0.042
local terms energy: -156.928439
where:
bonds (distance) C4'-P energy: -25.015
bonds (distance) P-C4' energy: -29.308
flat angles C4'-P-C4' energy: -32.193
flat angles P-C4'-P energy: -23.821
tors. eta vs tors. theta energy: -46.591
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 235
Temperature: 1.000000
Total energy: -533.681656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.681656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.266526 (E_RNA)
where:
Base-Base interactions energy: -377.349
where: short stacking energy: -148.717
Base-Backbone interact. energy: -0.031
local terms energy: -156.885966
where:
bonds (distance) C4'-P energy: -28.988
bonds (distance) P-C4' energy: -32.709
flat angles C4'-P-C4' energy: -27.065
flat angles P-C4'-P energy: -20.532
tors. eta vs tors. theta energy: -47.592
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 235
Temperature: 1.050000
Total energy: -524.452570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.452570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.756968 (E_RNA)
where:
Base-Base interactions energy: -381.866
where: short stacking energy: -155.340
Base-Backbone interact. energy: -0.127
local terms energy: -142.764072
where:
bonds (distance) C4'-P energy: -15.881
bonds (distance) P-C4' energy: -24.989
flat angles C4'-P-C4' energy: -30.351
flat angles P-C4'-P energy: -24.441
tors. eta vs tors. theta energy: -47.102
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 235
Temperature: 1.100000
Total energy: -499.651783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.651783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.098550 (E_RNA)
where:
Base-Base interactions energy: -361.684
where: short stacking energy: -125.376
Base-Backbone interact. energy: -0.005
local terms energy: -138.408738
where:
bonds (distance) C4'-P energy: -22.001
bonds (distance) P-C4' energy: -22.792
flat angles C4'-P-C4' energy: -28.734
flat angles P-C4'-P energy: -22.660
tors. eta vs tors. theta energy: -42.222
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: 6, replica: 3
=====================================
Write number: 235
Temperature: 1.150000
Total energy: -503.555084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.555084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.023755 (E_RNA)
where:
Base-Base interactions energy: -362.311
where: short stacking energy: -134.200
Base-Backbone interact. energy: -0.020
local terms energy: -141.692492
where:
bonds (distance) C4'-P energy: -21.802
bonds (distance) P-C4' energy: -30.668
flat angles C4'-P-C4' energy: -25.969
flat angles P-C4'-P energy: -18.672
tors. eta vs tors. theta energy: -44.582
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 235
Temperature: 1.200000
Total energy: -492.954876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.954876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.104574 (E_RNA)
where:
Base-Base interactions energy: -359.886
where: short stacking energy: -141.497
Base-Backbone interact. energy: -0.009
local terms energy: -133.209457
where:
bonds (distance) C4'-P energy: -22.761
bonds (distance) P-C4' energy: -24.410
flat angles C4'-P-C4' energy: -20.391
flat angles P-C4'-P energy: -19.190
tors. eta vs tors. theta energy: -46.458
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 235
Temperature: 1.250000
Total energy: -487.485390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.485390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.481112 (E_RNA)
where:
Base-Base interactions energy: -352.690
where: short stacking energy: -135.028
Base-Backbone interact. energy: 2.037
local terms energy: -140.019303
where:
bonds (distance) C4'-P energy: -26.403
bonds (distance) P-C4' energy: -24.821
flat angles C4'-P-C4' energy: -27.139
flat angles P-C4'-P energy: -16.821
tors. eta vs tors. theta energy: -44.835
Dist. restrs. and SS energy: 0.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.191 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 235
Temperature: 1.300000
Total energy: -416.858960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.858960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.723727 (E_RNA)
where:
Base-Base interactions energy: -297.638
where: short stacking energy: -108.709
Base-Backbone interact. energy: 0.524
local terms energy: -122.609831
where:
bonds (distance) C4'-P energy: -22.381
bonds (distance) P-C4' energy: -27.610
flat angles C4'-P-C4' energy: -22.684
flat angles P-C4'-P energy: -15.479
tors. eta vs tors. theta energy: -34.455
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: 10, replica: 7
=====================================
Write number: 235
Temperature: 1.350000
Total energy: -414.295002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.295002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.141547 (E_RNA)
where:
Base-Base interactions energy: -301.463
where: short stacking energy: -111.174
Base-Backbone interact. energy: 1.406
local terms energy: -120.083724
where:
bonds (distance) C4'-P energy: -25.562
bonds (distance) P-C4' energy: -20.238
flat angles C4'-P-C4' energy: -27.561
flat angles P-C4'-P energy: -16.654
tors. eta vs tors. theta energy: -30.068
Dist. restrs. and SS energy: 5.847 (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: 6
=====================================
Write number: 236
Temperature: 0.900000
Total energy: -546.659952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.659952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.903492 (E_RNA)
where:
Base-Base interactions energy: -378.195
where: short stacking energy: -145.065
Base-Backbone interact. energy: -0.006
local terms energy: -168.702219
where:
bonds (distance) C4'-P energy: -33.761
bonds (distance) P-C4' energy: -30.010
flat angles C4'-P-C4' energy: -34.211
flat angles P-C4'-P energy: -22.247
tors. eta vs tors. theta energy: -48.474
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 236
Temperature: 0.950000
Total energy: -531.160430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.160430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.441911 (E_RNA)
where:
Base-Base interactions energy: -383.475
where: short stacking energy: -147.651
Base-Backbone interact. energy: -0.132
local terms energy: -147.834269
where:
bonds (distance) C4'-P energy: -23.573
bonds (distance) P-C4' energy: -24.278
flat angles C4'-P-C4' energy: -28.940
flat angles P-C4'-P energy: -22.729
tors. eta vs tors. theta energy: -48.314
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 236
Temperature: 1.000000
Total energy: -530.745002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.745002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.859024 (E_RNA)
where:
Base-Base interactions energy: -385.311
where: short stacking energy: -154.169
Base-Backbone interact. energy: -0.169
local terms energy: -145.378855
where:
bonds (distance) C4'-P energy: -31.418
bonds (distance) P-C4' energy: -21.705
flat angles C4'-P-C4' energy: -25.742
flat angles P-C4'-P energy: -17.272
tors. eta vs tors. theta energy: -49.243
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 236
Temperature: 1.050000
Total energy: -511.688188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.688188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.017350 (E_RNA)
where:
Base-Base interactions energy: -369.882
where: short stacking energy: -144.316
Base-Backbone interact. energy: -0.013
local terms energy: -142.121724
where:
bonds (distance) C4'-P energy: -23.012
bonds (distance) P-C4' energy: -27.405
flat angles C4'-P-C4' energy: -21.070
flat angles P-C4'-P energy: -26.397
tors. eta vs tors. theta energy: -44.237
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 236
Temperature: 1.100000
Total energy: -516.870702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.870702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.829674 (E_RNA)
where:
Base-Base interactions energy: -372.250
where: short stacking energy: -142.903
Base-Backbone interact. energy: -0.081
local terms energy: -145.498748
where:
bonds (distance) C4'-P energy: -19.798
bonds (distance) P-C4' energy: -25.483
flat angles C4'-P-C4' energy: -30.936
flat angles P-C4'-P energy: -22.761
tors. eta vs tors. theta energy: -46.521
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: 6, replica: 1
=====================================
Write number: 236
Temperature: 1.150000
Total energy: -509.044325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.044325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.021377 (E_RNA)
where:
Base-Base interactions energy: -369.906
where: short stacking energy: -142.689
Base-Backbone interact. energy: -0.002
local terms energy: -140.112506
where:
bonds (distance) C4'-P energy: -23.871
bonds (distance) P-C4' energy: -21.033
flat angles C4'-P-C4' energy: -30.008
flat angles P-C4'-P energy: -19.024
tors. eta vs tors. theta energy: -46.176
Dist. restrs. and SS energy: 0.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 236
Temperature: 1.200000
Total energy: -488.969712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.969712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.166150 (E_RNA)
where:
Base-Base interactions energy: -355.894
where: short stacking energy: -141.177
Base-Backbone interact. energy: -0.071
local terms energy: -134.616939
where:
bonds (distance) C4'-P energy: -19.916
bonds (distance) P-C4' energy: -18.310
flat angles C4'-P-C4' energy: -31.276
flat angles P-C4'-P energy: -19.559
tors. eta vs tors. theta energy: -45.556
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.416 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 236
Temperature: 1.250000
Total energy: -496.035082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.035082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.631660 (E_RNA)
where:
Base-Base interactions energy: -347.664
where: short stacking energy: -132.951
Base-Backbone interact. energy: -0.632
local terms energy: -148.489633
where:
bonds (distance) C4'-P energy: -29.870
bonds (distance) P-C4' energy: -27.275
flat angles C4'-P-C4' energy: -27.323
flat angles P-C4'-P energy: -20.859
tors. eta vs tors. theta energy: -43.162
Dist. restrs. and SS energy: 0.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 236
Temperature: 1.300000
Total energy: -432.320491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.320491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.052590 (E_RNA)
where:
Base-Base interactions energy: -310.254
where: short stacking energy: -110.108
Base-Backbone interact. energy: -0.329
local terms energy: -123.469825
where:
bonds (distance) C4'-P energy: -25.501
bonds (distance) P-C4' energy: -24.554
flat angles C4'-P-C4' energy: -19.666
flat angles P-C4'-P energy: -20.461
tors. eta vs tors. theta energy: -33.288
Dist. restrs. and SS energy: 1.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 236
Temperature: 1.350000
Total energy: -394.134334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.134334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.526272 (E_RNA)
where:
Base-Base interactions energy: -289.847
where: short stacking energy: -114.330
Base-Backbone interact. energy: -0.039
local terms energy: -109.639646
where:
bonds (distance) C4'-P energy: -21.930
bonds (distance) P-C4' energy: -21.503
flat angles C4'-P-C4' energy: -22.354
flat angles P-C4'-P energy: -15.177
tors. eta vs tors. theta energy: -28.676
Dist. restrs. and SS energy: 5.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 237
Temperature: 0.900000
Total energy: -549.260554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.260554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.001401 (E_RNA)
where:
Base-Base interactions energy: -387.527
where: short stacking energy: -152.224
Base-Backbone interact. energy: -0.004
local terms energy: -162.469787
where:
bonds (distance) C4'-P energy: -28.188
bonds (distance) P-C4' energy: -27.065
flat angles C4'-P-C4' energy: -35.024
flat angles P-C4'-P energy: -23.777
tors. eta vs tors. theta energy: -48.417
Dist. restrs. and SS energy: 0.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 237
Temperature: 0.950000
Total energy: -539.683410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.683410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.888028 (E_RNA)
where:
Base-Base interactions energy: -381.301
where: short stacking energy: -144.110
Base-Backbone interact. energy: -0.465
local terms energy: -158.122097
where:
bonds (distance) C4'-P energy: -29.786
bonds (distance) P-C4' energy: -28.649
flat angles C4'-P-C4' energy: -30.749
flat angles P-C4'-P energy: -22.443
tors. eta vs tors. theta energy: -46.495
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 237
Temperature: 1.000000
Total energy: -533.187064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.187064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.476470 (E_RNA)
where:
Base-Base interactions energy: -369.505
where: short stacking energy: -147.279
Base-Backbone interact. energy: -0.010
local terms energy: -163.960584
where:
bonds (distance) C4'-P energy: -26.955
bonds (distance) P-C4' energy: -30.561
flat angles C4'-P-C4' energy: -32.368
flat angles P-C4'-P energy: -26.731
tors. eta vs tors. theta energy: -47.345
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 237
Temperature: 1.050000
Total energy: -519.175576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.175576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.950612 (E_RNA)
where:
Base-Base interactions energy: -382.033
where: short stacking energy: -142.858
Base-Backbone interact. energy: -0.004
local terms energy: -137.913590
where:
bonds (distance) C4'-P energy: -16.079
bonds (distance) P-C4' energy: -25.279
flat angles C4'-P-C4' energy: -25.639
flat angles P-C4'-P energy: -25.364
tors. eta vs tors. theta energy: -45.553
Dist. restrs. and SS energy: 0.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 237
Temperature: 1.100000
Total energy: -530.849549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.849549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.044763 (E_RNA)
where:
Base-Base interactions energy: -379.541
where: short stacking energy: -149.620
Base-Backbone interact. energy: -0.125
local terms energy: -151.379035
where:
bonds (distance) C4'-P energy: -24.312
bonds (distance) P-C4' energy: -28.731
flat angles C4'-P-C4' energy: -27.378
flat angles P-C4'-P energy: -24.201
tors. eta vs tors. theta energy: -46.758
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 237
Temperature: 1.150000
Total energy: -501.918107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.918107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.093086 (E_RNA)
where:
Base-Base interactions energy: -365.336
where: short stacking energy: -137.455
Base-Backbone interact. energy: -0.239
local terms energy: -136.517863
where:
bonds (distance) C4'-P energy: -17.996
bonds (distance) P-C4' energy: -31.771
flat angles C4'-P-C4' energy: -27.282
flat angles P-C4'-P energy: -15.278
tors. eta vs tors. theta energy: -44.190
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 237
Temperature: 1.200000
Total energy: -503.610545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.610545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.261938 (E_RNA)
where:
Base-Base interactions energy: -369.056
where: short stacking energy: -140.832
Base-Backbone interact. energy: -0.046
local terms energy: -135.736297
where:
bonds (distance) C4'-P energy: -23.690
bonds (distance) P-C4' energy: -17.021
flat angles C4'-P-C4' energy: -29.331
flat angles P-C4'-P energy: -19.641
tors. eta vs tors. theta energy: -46.053
Dist. restrs. and SS energy: 0.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 237
Temperature: 1.250000
Total energy: -498.258210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.258210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.822762 (E_RNA)
where:
Base-Base interactions energy: -355.023
where: short stacking energy: -138.327
Base-Backbone interact. energy: -0.007
local terms energy: -143.793334
where:
bonds (distance) C4'-P energy: -20.095
bonds (distance) P-C4' energy: -25.794
flat angles C4'-P-C4' energy: -30.294
flat angles P-C4'-P energy: -23.249
tors. eta vs tors. theta energy: -44.360
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 237
Temperature: 1.300000
Total energy: -434.180552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.180552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.278770 (E_RNA)
where:
Base-Base interactions energy: -310.438
where: short stacking energy: -112.049
Base-Backbone interact. energy: -0.824
local terms energy: -125.016700
where:
bonds (distance) C4'-P energy: -22.553
bonds (distance) P-C4' energy: -24.423
flat angles C4'-P-C4' energy: -29.140
flat angles P-C4'-P energy: -16.536
tors. eta vs tors. theta energy: -32.365
Dist. restrs. and SS energy: 2.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 237
Temperature: 1.350000
Total energy: -384.771358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.771358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.427373 (E_RNA)
where:
Base-Base interactions energy: -297.367
where: short stacking energy: -104.477
Base-Backbone interact. energy: 0.440
local terms energy: -91.500165
where:
bonds (distance) C4'-P energy: -22.524
bonds (distance) P-C4' energy: -17.653
flat angles C4'-P-C4' energy: -15.931
flat angles P-C4'-P energy: -5.960
tors. eta vs tors. theta energy: -29.432
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: 1, replica: 4
=====================================
Write number: 238
Temperature: 0.900000
Total energy: -544.328464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.328464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.792682 (E_RNA)
where:
Base-Base interactions energy: -381.788
where: short stacking energy: -148.760
Base-Backbone interact. energy: -0.001
local terms energy: -163.003809
where:
bonds (distance) C4'-P energy: -31.724
bonds (distance) P-C4' energy: -30.159
flat angles C4'-P-C4' energy: -32.051
flat angles P-C4'-P energy: -22.318
tors. eta vs tors. theta energy: -46.751
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 238
Temperature: 0.950000
Total energy: -541.715826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.715826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.134046 (E_RNA)
where:
Base-Base interactions energy: -382.524
where: short stacking energy: -154.823
Base-Backbone interact. energy: -0.042
local terms energy: -159.567976
where:
bonds (distance) C4'-P energy: -26.731
bonds (distance) P-C4' energy: -26.017
flat angles C4'-P-C4' energy: -32.208
flat angles P-C4'-P energy: -24.282
tors. eta vs tors. theta energy: -50.330
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 238
Temperature: 1.000000
Total energy: -538.545275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.545275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.977506 (E_RNA)
where:
Base-Base interactions energy: -380.635
where: short stacking energy: -149.348
Base-Backbone interact. energy: -0.001
local terms energy: -158.342110
where:
bonds (distance) C4'-P energy: -28.258
bonds (distance) P-C4' energy: -26.054
flat angles C4'-P-C4' energy: -32.125
flat angles P-C4'-P energy: -23.894
tors. eta vs tors. theta energy: -48.012
Dist. restrs. and SS energy: 0.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 238
Temperature: 1.050000
Total energy: -521.310534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.310534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.658481 (E_RNA)
where:
Base-Base interactions energy: -366.868
where: short stacking energy: -146.555
Base-Backbone interact. energy: 1.303
local terms energy: -156.611644
where:
bonds (distance) C4'-P energy: -23.598
bonds (distance) P-C4' energy: -30.906
flat angles C4'-P-C4' energy: -32.737
flat angles P-C4'-P energy: -20.205
tors. eta vs tors. theta energy: -49.165
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 238
Temperature: 1.100000
Total energy: -531.918507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.918507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.333230 (E_RNA)
where:
Base-Base interactions energy: -384.874
where: short stacking energy: -150.109
Base-Backbone interact. energy: -0.014
local terms energy: -147.445081
where:
bonds (distance) C4'-P energy: -25.714
bonds (distance) P-C4' energy: -27.358
flat angles C4'-P-C4' energy: -30.785
flat angles P-C4'-P energy: -16.046
tors. eta vs tors. theta energy: -47.542
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 238
Temperature: 1.150000
Total energy: -495.140215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.140215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.085573 (E_RNA)
where:
Base-Base interactions energy: -348.682
where: short stacking energy: -129.658
Base-Backbone interact. energy: -0.279
local terms energy: -147.261212
where:
bonds (distance) C4'-P energy: -24.327
bonds (distance) P-C4' energy: -30.309
flat angles C4'-P-C4' energy: -29.086
flat angles P-C4'-P energy: -22.603
tors. eta vs tors. theta energy: -40.937
Dist. restrs. and SS energy: 0.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 238
Temperature: 1.200000
Total energy: -507.460343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.460343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.201398 (E_RNA)
where:
Base-Base interactions energy: -359.811
where: short stacking energy: -146.293
Base-Backbone interact. energy: -0.007
local terms energy: -148.384147
where:
bonds (distance) C4'-P energy: -26.694
bonds (distance) P-C4' energy: -20.833
flat angles C4'-P-C4' energy: -27.104
flat angles P-C4'-P energy: -27.467
tors. eta vs tors. theta energy: -46.286
Dist. restrs. and SS energy: 0.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 238
Temperature: 1.250000
Total energy: -497.208527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.208527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.665142 (E_RNA)
where:
Base-Base interactions energy: -349.732
where: short stacking energy: -139.399
Base-Backbone interact. energy: -1.182
local terms energy: -146.750625
where:
bonds (distance) C4'-P energy: -19.759
bonds (distance) P-C4' energy: -27.058
flat angles C4'-P-C4' energy: -34.311
flat angles P-C4'-P energy: -20.712
tors. eta vs tors. theta energy: -44.912
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: 9, replica: 2
=====================================
Write number: 238
Temperature: 1.300000
Total energy: -439.233054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.233054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.832432 (E_RNA)
where:
Base-Base interactions energy: -317.525
where: short stacking energy: -119.246
Base-Backbone interact. energy: 2.337
local terms energy: -126.643690
where:
bonds (distance) C4'-P energy: -24.296
bonds (distance) P-C4' energy: -19.844
flat angles C4'-P-C4' energy: -30.601
flat angles P-C4'-P energy: -14.477
tors. eta vs tors. theta energy: -37.426
Dist. restrs. and SS energy: 2.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 238
Temperature: 1.350000
Total energy: -405.368014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.368014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.482792 (E_RNA)
where:
Base-Base interactions energy: -301.976
where: short stacking energy: -111.009
Base-Backbone interact. energy: -0.718
local terms energy: -105.788176
where:
bonds (distance) C4'-P energy: -18.263
bonds (distance) P-C4' energy: -12.242
flat angles C4'-P-C4' energy: -26.656
flat angles P-C4'-P energy: -12.231
tors. eta vs tors. theta energy: -36.396
Dist. restrs. and SS energy: 3.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 239
Temperature: 0.900000
Total energy: -540.216533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.216533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.719658 (E_RNA)
where:
Base-Base interactions energy: -380.362
where: short stacking energy: -152.745
Base-Backbone interact. energy: -0.004
local terms energy: -160.353388
where:
bonds (distance) C4'-P energy: -28.637
bonds (distance) P-C4' energy: -27.195
flat angles C4'-P-C4' energy: -29.736
flat angles P-C4'-P energy: -24.279
tors. eta vs tors. theta energy: -50.505
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: 6
=====================================
Write number: 239
Temperature: 0.950000
Total energy: -544.889908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.889908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.834570 (E_RNA)
where:
Base-Base interactions energy: -385.528
where: short stacking energy: -143.893
Base-Backbone interact. energy: -0.003
local terms energy: -160.304132
where:
bonds (distance) C4'-P energy: -20.621
bonds (distance) P-C4' energy: -30.929
flat angles C4'-P-C4' energy: -34.862
flat angles P-C4'-P energy: -22.785
tors. eta vs tors. theta energy: -51.107
Dist. restrs. and SS energy: 0.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 239
Temperature: 1.000000
Total energy: -537.249138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.249138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.549923 (E_RNA)
where:
Base-Base interactions energy: -370.161
where: short stacking energy: -150.311
Base-Backbone interact. energy: -0.002
local terms energy: -167.387200
where:
bonds (distance) C4'-P energy: -27.489
bonds (distance) P-C4' energy: -31.857
flat angles C4'-P-C4' energy: -33.946
flat angles P-C4'-P energy: -25.735
tors. eta vs tors. theta energy: -48.361
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 239
Temperature: 1.050000
Total energy: -519.107158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.107158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.297472 (E_RNA)
where:
Base-Base interactions energy: -362.933
where: short stacking energy: -141.626
Base-Backbone interact. energy: -0.659
local terms energy: -155.705768
where:
bonds (distance) C4'-P energy: -29.870
bonds (distance) P-C4' energy: -26.057
flat angles C4'-P-C4' energy: -32.556
flat angles P-C4'-P energy: -22.205
tors. eta vs tors. theta energy: -45.017
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 239
Temperature: 1.100000
Total energy: -509.370060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.370060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.512424 (E_RNA)
where:
Base-Base interactions energy: -371.614
where: short stacking energy: -144.720
Base-Backbone interact. energy: 0.209
local terms energy: -138.814640
where:
bonds (distance) C4'-P energy: -22.017
bonds (distance) P-C4' energy: -17.003
flat angles C4'-P-C4' energy: -28.786
flat angles P-C4'-P energy: -22.202
tors. eta vs tors. theta energy: -48.806
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 239
Temperature: 1.150000
Total energy: -501.903440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.903440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.247074 (E_RNA)
where:
Base-Base interactions energy: -351.770
where: short stacking energy: -133.632
Base-Backbone interact. energy: -0.215
local terms energy: -150.261974
where:
bonds (distance) C4'-P energy: -19.875
bonds (distance) P-C4' energy: -28.055
flat angles C4'-P-C4' energy: -32.514
flat angles P-C4'-P energy: -22.927
tors. eta vs tors. theta energy: -46.891
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 239
Temperature: 1.200000
Total energy: -493.465737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.465737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.785654 (E_RNA)
where:
Base-Base interactions energy: -351.045
where: short stacking energy: -135.224
Base-Backbone interact. energy: -0.690
local terms energy: -142.050514
where:
bonds (distance) C4'-P energy: -29.758
bonds (distance) P-C4' energy: -19.982
flat angles C4'-P-C4' energy: -27.965
flat angles P-C4'-P energy: -22.777
tors. eta vs tors. theta energy: -41.568
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 239
Temperature: 1.250000
Total energy: -485.091527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.091527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.280495 (E_RNA)
where:
Base-Base interactions energy: -350.416
where: short stacking energy: -129.603
Base-Backbone interact. energy: -0.011
local terms energy: -136.073668
where:
bonds (distance) C4'-P energy: -19.801
bonds (distance) P-C4' energy: -29.552
flat angles C4'-P-C4' energy: -26.674
flat angles P-C4'-P energy: -16.493
tors. eta vs tors. theta energy: -43.554
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.220 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 239
Temperature: 1.300000
Total energy: -397.165998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.165998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.197966 (E_RNA)
where:
Base-Base interactions energy: -287.082
where: short stacking energy: -98.327
Base-Backbone interact. energy: 3.544
local terms energy: -115.659996
where:
bonds (distance) C4'-P energy: -14.973
bonds (distance) P-C4' energy: -25.763
flat angles C4'-P-C4' energy: -30.648
flat angles P-C4'-P energy: -18.180
tors. eta vs tors. theta energy: -26.097
Dist. restrs. and SS energy: 2.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 239
Temperature: 1.350000
Total energy: -411.231504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.231504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.492273 (E_RNA)
where:
Base-Base interactions energy: -299.929
where: short stacking energy: -108.618
Base-Backbone interact. energy: 0.515
local terms energy: -114.078577
where:
bonds (distance) C4'-P energy: -15.258
bonds (distance) P-C4' energy: -20.167
flat angles C4'-P-C4' energy: -31.111
flat angles P-C4'-P energy: -15.436
tors. eta vs tors. theta energy: -32.107
Dist. restrs. and SS energy: 2.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 240
Temperature: 0.900000
Total energy: -549.062903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.062903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.094913 (E_RNA)
where:
Base-Base interactions energy: -394.262
where: short stacking energy: -156.740
Base-Backbone interact. energy: -0.619
local terms energy: -154.213598
where:
bonds (distance) C4'-P energy: -24.894
bonds (distance) P-C4' energy: -26.581
flat angles C4'-P-C4' energy: -32.912
flat angles P-C4'-P energy: -20.987
tors. eta vs tors. theta energy: -48.840
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 240
Temperature: 0.950000
Total energy: -537.679114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.679114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.109630 (E_RNA)
where:
Base-Base interactions energy: -383.062
where: short stacking energy: -155.851
Base-Backbone interact. energy: -0.148
local terms energy: -154.947090
where:
bonds (distance) C4'-P energy: -23.232
bonds (distance) P-C4' energy: -20.711
flat angles C4'-P-C4' energy: -34.378
flat angles P-C4'-P energy: -26.408
tors. eta vs tors. theta energy: -50.219
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 240
Temperature: 1.000000
Total energy: -532.163334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.163334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.586561 (E_RNA)
where:
Base-Base interactions energy: -376.219
where: short stacking energy: -151.114
Base-Backbone interact. energy: -0.006
local terms energy: -156.361352
where:
bonds (distance) C4'-P energy: -26.753
bonds (distance) P-C4' energy: -30.031
flat angles C4'-P-C4' energy: -28.795
flat angles P-C4'-P energy: -23.652
tors. eta vs tors. theta energy: -47.131
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 240
Temperature: 1.050000
Total energy: -522.809258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.809258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.057693 (E_RNA)
where:
Base-Base interactions energy: -374.057
where: short stacking energy: -145.439
Base-Backbone interact. energy: -0.114
local terms energy: -148.886643
where:
bonds (distance) C4'-P energy: -27.560
bonds (distance) P-C4' energy: -25.145
flat angles C4'-P-C4' energy: -29.633
flat angles P-C4'-P energy: -22.246
tors. eta vs tors. theta energy: -44.302
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 240
Temperature: 1.100000
Total energy: -508.624294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.624294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.803689 (E_RNA)
where:
Base-Base interactions energy: -362.294
where: short stacking energy: -138.219
Base-Backbone interact. energy: -0.019
local terms energy: -150.159713
where:
bonds (distance) C4'-P energy: -28.872
bonds (distance) P-C4' energy: -26.379
flat angles C4'-P-C4' energy: -27.672
flat angles P-C4'-P energy: -18.098
tors. eta vs tors. theta energy: -49.139
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.669 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 240
Temperature: 1.150000
Total energy: -506.712898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.712898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.110883 (E_RNA)
where:
Base-Base interactions energy: -368.782
where: short stacking energy: -147.855
Base-Backbone interact. energy: -0.132
local terms energy: -139.491023
where:
bonds (distance) C4'-P energy: -20.494
bonds (distance) P-C4' energy: -24.950
flat angles C4'-P-C4' energy: -29.968
flat angles P-C4'-P energy: -17.686
tors. eta vs tors. theta energy: -46.393
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.294 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 240
Temperature: 1.200000
Total energy: -487.647879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.647879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.556285 (E_RNA)
where:
Base-Base interactions energy: -348.574
where: short stacking energy: -129.454
Base-Backbone interact. energy: -0.080
local terms energy: -139.902559
where:
bonds (distance) C4'-P energy: -19.198
bonds (distance) P-C4' energy: -26.876
flat angles C4'-P-C4' energy: -27.423
flat angles P-C4'-P energy: -23.547
tors. eta vs tors. theta energy: -42.859
Dist. restrs. and SS energy: 0.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 240
Temperature: 1.250000
Total energy: -490.295708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.295708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.749214 (E_RNA)
where:
Base-Base interactions energy: -347.429
where: short stacking energy: -134.983
Base-Backbone interact. energy: -0.045
local terms energy: -143.275697
where:
bonds (distance) C4'-P energy: -19.995
bonds (distance) P-C4' energy: -25.024
flat angles C4'-P-C4' energy: -30.433
flat angles P-C4'-P energy: -24.116
tors. eta vs tors. theta energy: -43.707
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: 9, replica: 7
=====================================
Write number: 240
Temperature: 1.300000
Total energy: -415.681902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.681902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.745768 (E_RNA)
where:
Base-Base interactions energy: -293.587
where: short stacking energy: -108.403
Base-Backbone interact. energy: 1.486
local terms energy: -128.644834
where:
bonds (distance) C4'-P energy: -25.573
bonds (distance) P-C4' energy: -25.673
flat angles C4'-P-C4' energy: -27.521
flat angles P-C4'-P energy: -17.250
tors. eta vs tors. theta energy: -32.628
Dist. restrs. and SS energy: 5.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 240
Temperature: 1.350000
Total energy: -406.036158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.036158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.172362 (E_RNA)
where:
Base-Base interactions energy: -306.007
where: short stacking energy: -109.347
Base-Backbone interact. energy: -0.097
local terms energy: -102.068529
where:
bonds (distance) C4'-P energy: -19.573
bonds (distance) P-C4' energy: -16.604
flat angles C4'-P-C4' energy: -22.804
flat angles P-C4'-P energy: -11.261
tors. eta vs tors. theta energy: -31.826
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: 1, replica: 6
=====================================
Write number: 241
Temperature: 0.900000
Total energy: -543.184929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.184929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.772558 (E_RNA)
where:
Base-Base interactions energy: -378.878
where: short stacking energy: -150.254
Base-Backbone interact. energy: -0.001
local terms energy: -164.893427
where:
bonds (distance) C4'-P energy: -30.888
bonds (distance) P-C4' energy: -29.951
flat angles C4'-P-C4' energy: -34.546
flat angles P-C4'-P energy: -19.525
tors. eta vs tors. theta energy: -49.985
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 241
Temperature: 0.950000
Total energy: -542.927085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.927085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.256849 (E_RNA)
where:
Base-Base interactions energy: -389.627
where: short stacking energy: -150.027
Base-Backbone interact. energy: -0.004
local terms energy: -153.626119
where:
bonds (distance) C4'-P energy: -19.982
bonds (distance) P-C4' energy: -29.502
flat angles C4'-P-C4' energy: -29.872
flat angles P-C4'-P energy: -25.422
tors. eta vs tors. theta energy: -48.849
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 241
Temperature: 1.000000
Total energy: -530.480622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.480622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.699207 (E_RNA)
where:
Base-Base interactions energy: -378.681
where: short stacking energy: -148.543
Base-Backbone interact. energy: -0.037
local terms energy: -153.382211
where:
bonds (distance) C4'-P energy: -31.618
bonds (distance) P-C4' energy: -24.240
flat angles C4'-P-C4' energy: -28.742
flat angles P-C4'-P energy: -22.481
tors. eta vs tors. theta energy: -46.302
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.401 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 241
Temperature: 1.050000
Total energy: -533.502231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.502231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.850860 (E_RNA)
where:
Base-Base interactions energy: -380.318
where: short stacking energy: -147.818
Base-Backbone interact. energy: -0.123
local terms energy: -153.409906
where:
bonds (distance) C4'-P energy: -22.885
bonds (distance) P-C4' energy: -30.021
flat angles C4'-P-C4' energy: -30.497
flat angles P-C4'-P energy: -20.392
tors. eta vs tors. theta energy: -49.614
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 241
Temperature: 1.100000
Total energy: -516.919514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.919514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.421399 (E_RNA)
where:
Base-Base interactions energy: -376.647
where: short stacking energy: -145.163
Base-Backbone interact. energy: 4.191
local terms energy: -145.985017
where:
bonds (distance) C4'-P energy: -28.987
bonds (distance) P-C4' energy: -21.008
flat angles C4'-P-C4' energy: -28.265
flat angles P-C4'-P energy: -16.360
tors. eta vs tors. theta energy: -51.364
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.020 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 241
Temperature: 1.150000
Total energy: -508.702702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.702702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.916125 (E_RNA)
where:
Base-Base interactions energy: -370.795
where: short stacking energy: -143.734
Base-Backbone interact. energy: -0.007
local terms energy: -138.114381
where:
bonds (distance) C4'-P energy: -18.509
bonds (distance) P-C4' energy: -22.385
flat angles C4'-P-C4' energy: -26.903
flat angles P-C4'-P energy: -25.133
tors. eta vs tors. theta energy: -45.185
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 241
Temperature: 1.200000
Total energy: -491.633904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.633904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.999856 (E_RNA)
where:
Base-Base interactions energy: -360.049
where: short stacking energy: -141.703
Base-Backbone interact. energy: -0.011
local terms energy: -133.829161
where:
bonds (distance) C4'-P energy: -19.272
bonds (distance) P-C4' energy: -22.557
flat angles C4'-P-C4' energy: -29.516
flat angles P-C4'-P energy: -17.166
tors. eta vs tors. theta energy: -45.318
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.889 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 241
Temperature: 1.250000
Total energy: -488.534721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.534721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.135375 (E_RNA)
where:
Base-Base interactions energy: -347.960
where: short stacking energy: -132.562
Base-Backbone interact. energy: 0.127
local terms energy: -141.302423
where:
bonds (distance) C4'-P energy: -21.801
bonds (distance) P-C4' energy: -28.738
flat angles C4'-P-C4' energy: -24.800
flat angles P-C4'-P energy: -20.067
tors. eta vs tors. theta energy: -45.897
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 241
Temperature: 1.300000
Total energy: -413.674688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.674688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.556827 (E_RNA)
where:
Base-Base interactions energy: -291.915
where: short stacking energy: -100.841
Base-Backbone interact. energy: 1.143
local terms energy: -124.785418
where:
bonds (distance) C4'-P energy: -22.601
bonds (distance) P-C4' energy: -23.266
flat angles C4'-P-C4' energy: -25.709
flat angles P-C4'-P energy: -20.089
tors. eta vs tors. theta energy: -33.120
Dist. restrs. and SS energy: 1.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 241
Temperature: 1.350000
Total energy: -397.373514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.373514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.298914 (E_RNA)
where:
Base-Base interactions energy: -285.986
where: short stacking energy: -103.969
Base-Backbone interact. energy: 2.300
local terms energy: -117.612653
where:
bonds (distance) C4'-P energy: -14.983
bonds (distance) P-C4' energy: -28.979
flat angles C4'-P-C4' energy: -23.363
flat angles P-C4'-P energy: -19.703
tors. eta vs tors. theta energy: -30.584
Dist. restrs. and SS energy: 3.925 (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: 10
=====================================
Write number: 242
Temperature: 0.900000
Total energy: -553.705675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.705675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.939509 (E_RNA)
where:
Base-Base interactions energy: -391.571
where: short stacking energy: -151.050
Base-Backbone interact. energy: -0.005
local terms energy: -163.363354
where:
bonds (distance) C4'-P energy: -31.120
bonds (distance) P-C4' energy: -29.013
flat angles C4'-P-C4' energy: -31.653
flat angles P-C4'-P energy: -22.028
tors. eta vs tors. theta energy: -49.550
Dist. restrs. and SS energy: 1.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 242
Temperature: 0.950000
Total energy: -531.918488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.918488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.267614 (E_RNA)
where:
Base-Base interactions energy: -376.663
where: short stacking energy: -147.907
Base-Backbone interact. energy: -0.002
local terms energy: -155.603261
where:
bonds (distance) C4'-P energy: -22.124
bonds (distance) P-C4' energy: -31.060
flat angles C4'-P-C4' energy: -33.015
flat angles P-C4'-P energy: -23.614
tors. eta vs tors. theta energy: -45.790
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 242
Temperature: 1.000000
Total energy: -535.152865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.152865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.525526 (E_RNA)
where:
Base-Base interactions energy: -373.982
where: short stacking energy: -152.060
Base-Backbone interact. energy: -0.291
local terms energy: -161.322768
where:
bonds (distance) C4'-P energy: -25.656
bonds (distance) P-C4' energy: -31.714
flat angles C4'-P-C4' energy: -28.968
flat angles P-C4'-P energy: -28.564
tors. eta vs tors. theta energy: -46.421
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 242
Temperature: 1.050000
Total energy: -527.363096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.363096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.650531 (E_RNA)
where:
Base-Base interactions energy: -376.741
where: short stacking energy: -147.095
Base-Backbone interact. energy: -0.021
local terms energy: -151.888754
where:
bonds (distance) C4'-P energy: -26.852
bonds (distance) P-C4' energy: -24.986
flat angles C4'-P-C4' energy: -28.725
flat angles P-C4'-P energy: -20.480
tors. eta vs tors. theta energy: -50.847
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: 5, replica: 8
=====================================
Write number: 242
Temperature: 1.100000
Total energy: -508.250372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.250372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.774633 (E_RNA)
where:
Base-Base interactions energy: -351.156
where: short stacking energy: -144.691
Base-Backbone interact. energy: -0.081
local terms energy: -159.581669
where:
bonds (distance) C4'-P energy: -27.935
bonds (distance) P-C4' energy: -29.827
flat angles C4'-P-C4' energy: -30.782
flat angles P-C4'-P energy: -20.796
tors. eta vs tors. theta energy: -50.242
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.044 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 242
Temperature: 1.150000
Total energy: -495.166326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.166326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.667742 (E_RNA)
where:
Base-Base interactions energy: -353.017
where: short stacking energy: -136.243
Base-Backbone interact. energy: -0.161
local terms energy: -142.489587
where:
bonds (distance) C4'-P energy: -19.709
bonds (distance) P-C4' energy: -28.033
flat angles C4'-P-C4' energy: -29.351
flat angles P-C4'-P energy: -25.591
tors. eta vs tors. theta energy: -39.806
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 242
Temperature: 1.200000
Total energy: -504.624230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.624230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.153550 (E_RNA)
where:
Base-Base interactions energy: -355.650
where: short stacking energy: -140.446
Base-Backbone interact. energy: -0.019
local terms energy: -149.484776
where:
bonds (distance) C4'-P energy: -26.277
bonds (distance) P-C4' energy: -26.725
flat angles C4'-P-C4' energy: -29.415
flat angles P-C4'-P energy: -20.213
tors. eta vs tors. theta energy: -46.855
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 242
Temperature: 1.250000
Total energy: -478.159920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.159920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.889566 (E_RNA)
where:
Base-Base interactions energy: -352.355
where: short stacking energy: -136.345
Base-Backbone interact. energy: -0.158
local terms energy: -126.376073
where:
bonds (distance) C4'-P energy: -21.467
bonds (distance) P-C4' energy: -23.930
flat angles C4'-P-C4' energy: -28.082
flat angles P-C4'-P energy: -10.840
tors. eta vs tors. theta energy: -42.058
Dist. restrs. and SS energy: 0.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 242
Temperature: 1.300000
Total energy: -400.090065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.090065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.261823 (E_RNA)
where:
Base-Base interactions energy: -297.748
where: short stacking energy: -99.196
Base-Backbone interact. energy: -0.320
local terms energy: -104.193685
where:
bonds (distance) C4'-P energy: -14.826
bonds (distance) P-C4' energy: -13.941
flat angles C4'-P-C4' energy: -24.261
flat angles P-C4'-P energy: -22.256
tors. eta vs tors. theta energy: -28.910
Dist. restrs. and SS energy: 2.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 242
Temperature: 1.350000
Total energy: -407.618706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.618706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.465437 (E_RNA)
where:
Base-Base interactions energy: -295.666
where: short stacking energy: -105.226
Base-Backbone interact. energy: 0.158
local terms energy: -114.957730
where:
bonds (distance) C4'-P energy: -17.865
bonds (distance) P-C4' energy: -22.802
flat angles C4'-P-C4' energy: -22.513
flat angles P-C4'-P energy: -20.603
tors. eta vs tors. theta energy: -31.174
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: 1, replica: 10
=====================================
Write number: 243
Temperature: 0.900000
Total energy: -556.488370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.488370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.588181 (E_RNA)
where:
Base-Base interactions energy: -389.309
where: short stacking energy: -159.789
Base-Backbone interact. energy: -0.608
local terms energy: -166.671249
where:
bonds (distance) C4'-P energy: -29.074
bonds (distance) P-C4' energy: -28.475
flat angles C4'-P-C4' energy: -33.633
flat angles P-C4'-P energy: -24.299
tors. eta vs tors. theta energy: -51.189
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 243
Temperature: 0.950000
Total energy: -538.170407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.170407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.415847 (E_RNA)
where:
Base-Base interactions energy: -381.156
where: short stacking energy: -156.023
Base-Backbone interact. energy: -0.004
local terms energy: -158.173140
where:
bonds (distance) C4'-P energy: -24.567
bonds (distance) P-C4' energy: -30.686
flat angles C4'-P-C4' energy: -32.886
flat angles P-C4'-P energy: -22.236
tors. eta vs tors. theta energy: -47.799
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 243
Temperature: 1.000000
Total energy: -535.677179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.677179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.203189 (E_RNA)
where:
Base-Base interactions energy: -383.775
where: short stacking energy: -155.404
Base-Backbone interact. energy: -0.007
local terms energy: -152.535957
where:
bonds (distance) C4'-P energy: -21.591
bonds (distance) P-C4' energy: -26.727
flat angles C4'-P-C4' energy: -31.384
flat angles P-C4'-P energy: -22.327
tors. eta vs tors. theta energy: -50.507
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 243
Temperature: 1.050000
Total energy: -507.052778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.052778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.429865 (E_RNA)
where:
Base-Base interactions energy: -369.705
where: short stacking energy: -140.423
Base-Backbone interact. energy: -0.026
local terms energy: -138.076682
where:
bonds (distance) C4'-P energy: -25.655
bonds (distance) P-C4' energy: -21.815
flat angles C4'-P-C4' energy: -28.270
flat angles P-C4'-P energy: -19.014
tors. eta vs tors. theta energy: -43.323
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 243
Temperature: 1.100000
Total energy: -516.795236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.795236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.348148 (E_RNA)
where:
Base-Base interactions energy: -362.138
where: short stacking energy: -136.777
Base-Backbone interact. energy: -0.002
local terms energy: -155.208141
where:
bonds (distance) C4'-P energy: -25.564
bonds (distance) P-C4' energy: -30.668
flat angles C4'-P-C4' energy: -28.199
flat angles P-C4'-P energy: -24.715
tors. eta vs tors. theta energy: -46.062
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 243
Temperature: 1.150000
Total energy: -512.356231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.356231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.647880 (E_RNA)
where:
Base-Base interactions energy: -370.697
where: short stacking energy: -142.704
Base-Backbone interact. energy: -0.020
local terms energy: -142.108624
where:
bonds (distance) C4'-P energy: -22.709
bonds (distance) P-C4' energy: -19.808
flat angles C4'-P-C4' energy: -31.854
flat angles P-C4'-P energy: -21.838
tors. eta vs tors. theta energy: -45.899
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 243
Temperature: 1.200000
Total energy: -496.445740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.445740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.939215 (E_RNA)
where:
Base-Base interactions energy: -350.359
where: short stacking energy: -139.164
Base-Backbone interact. energy: -0.104
local terms energy: -146.476244
where:
bonds (distance) C4'-P energy: -25.311
bonds (distance) P-C4' energy: -23.090
flat angles C4'-P-C4' energy: -31.231
flat angles P-C4'-P energy: -23.934
tors. eta vs tors. theta energy: -42.911
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 243
Temperature: 1.250000
Total energy: -477.378740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.378740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.500575 (E_RNA)
where:
Base-Base interactions energy: -345.468
where: short stacking energy: -131.245
Base-Backbone interact. energy: -0.003
local terms energy: -134.355021
where:
bonds (distance) C4'-P energy: -26.846
bonds (distance) P-C4' energy: -18.292
flat angles C4'-P-C4' energy: -28.737
flat angles P-C4'-P energy: -15.804
tors. eta vs tors. theta energy: -44.676
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.325 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 243
Temperature: 1.300000
Total energy: -407.279377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.279377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.972667 (E_RNA)
where:
Base-Base interactions energy: -296.845
where: short stacking energy: -114.311
Base-Backbone interact. energy: -0.006
local terms energy: -115.454272
where:
bonds (distance) C4'-P energy: -18.581
bonds (distance) P-C4' energy: -21.356
flat angles C4'-P-C4' energy: -28.764
flat angles P-C4'-P energy: -14.781
tors. eta vs tors. theta energy: -31.972
Dist. restrs. and SS energy: 3.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.332 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 243
Temperature: 1.350000
Total energy: -407.915327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.915327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.427502 (E_RNA)
where:
Base-Base interactions energy: -298.818
where: short stacking energy: -112.334
Base-Backbone interact. energy: -1.036
local terms energy: -108.573228
where:
bonds (distance) C4'-P energy: -20.482
bonds (distance) P-C4' energy: -14.920
flat angles C4'-P-C4' energy: -22.960
flat angles P-C4'-P energy: -18.879
tors. eta vs tors. theta energy: -31.332
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 244
Temperature: 0.900000
Total energy: -547.706420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.706420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.937243 (E_RNA)
where:
Base-Base interactions energy: -377.960
where: short stacking energy: -146.787
Base-Backbone interact. energy: 0.043
local terms energy: -170.020304
where:
bonds (distance) C4'-P energy: -31.716
bonds (distance) P-C4' energy: -31.362
flat angles C4'-P-C4' energy: -32.826
flat angles P-C4'-P energy: -26.636
tors. eta vs tors. theta energy: -47.480
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 244
Temperature: 0.950000
Total energy: -538.332319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.332319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.532264 (E_RNA)
where:
Base-Base interactions energy: -376.199
where: short stacking energy: -146.492
Base-Backbone interact. energy: -0.588
local terms energy: -161.745349
where:
bonds (distance) C4'-P energy: -29.185
bonds (distance) P-C4' energy: -28.161
flat angles C4'-P-C4' energy: -34.453
flat angles P-C4'-P energy: -22.804
tors. eta vs tors. theta energy: -47.143
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 244
Temperature: 1.000000
Total energy: -531.716031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.716031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.341504 (E_RNA)
where:
Base-Base interactions energy: -377.402
where: short stacking energy: -151.387
Base-Backbone interact. energy: 0.122
local terms energy: -155.802875
where:
bonds (distance) C4'-P energy: -29.733
bonds (distance) P-C4' energy: -30.940
flat angles C4'-P-C4' energy: -24.661
flat angles P-C4'-P energy: -23.101
tors. eta vs tors. theta energy: -47.368
Dist. restrs. and SS energy: 0.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 244
Temperature: 1.050000
Total energy: -528.174011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.174011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.457448 (E_RNA)
where:
Base-Base interactions energy: -369.074
where: short stacking energy: -147.453
Base-Backbone interact. energy: -0.057
local terms energy: -159.326657
where:
bonds (distance) C4'-P energy: -28.445
bonds (distance) P-C4' energy: -29.728
flat angles C4'-P-C4' energy: -32.202
flat angles P-C4'-P energy: -17.751
tors. eta vs tors. theta energy: -51.201
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 244
Temperature: 1.100000
Total energy: -513.580056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.580056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.967318 (E_RNA)
where:
Base-Base interactions energy: -366.446
where: short stacking energy: -144.578
Base-Backbone interact. energy: -0.007
local terms energy: -147.514762
where:
bonds (distance) C4'-P energy: -26.178
bonds (distance) P-C4' energy: -25.555
flat angles C4'-P-C4' energy: -26.446
flat angles P-C4'-P energy: -24.085
tors. eta vs tors. theta energy: -45.252
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: 6, replica: 9
=====================================
Write number: 244
Temperature: 1.150000
Total energy: -509.539374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.539374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.963936 (E_RNA)
where:
Base-Base interactions energy: -361.823
where: short stacking energy: -138.884
Base-Backbone interact. energy: -0.005
local terms energy: -149.135797
where:
bonds (distance) C4'-P energy: -19.951
bonds (distance) P-C4' energy: -22.715
flat angles C4'-P-C4' energy: -32.970
flat angles P-C4'-P energy: -23.674
tors. eta vs tors. theta energy: -49.826
Dist. restrs. and SS energy: 1.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 244
Temperature: 1.200000
Total energy: -497.074987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.074987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.628543 (E_RNA)
where:
Base-Base interactions energy: -357.336
where: short stacking energy: -135.003
Base-Backbone interact. energy: -0.706
local terms energy: -140.621344
where:
bonds (distance) C4'-P energy: -22.601
bonds (distance) P-C4' energy: -27.073
flat angles C4'-P-C4' energy: -29.109
flat angles P-C4'-P energy: -18.302
tors. eta vs tors. theta energy: -43.537
Dist. restrs. and SS energy: 0.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.035 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 244
Temperature: 1.250000
Total energy: -487.568797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.568797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.702631 (E_RNA)
where:
Base-Base interactions energy: -354.441
where: short stacking energy: -131.798
Base-Backbone interact. energy: -0.146
local terms energy: -134.116342
where:
bonds (distance) C4'-P energy: -22.405
bonds (distance) P-C4' energy: -21.456
flat angles C4'-P-C4' energy: -26.778
flat angles P-C4'-P energy: -18.818
tors. eta vs tors. theta energy: -44.660
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: 9, replica: 7
=====================================
Write number: 244
Temperature: 1.300000
Total energy: -447.798926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.798926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.435983 (E_RNA)
where:
Base-Base interactions energy: -317.989
where: short stacking energy: -110.610
Base-Backbone interact. energy: -0.103
local terms energy: -130.344043
where:
bonds (distance) C4'-P energy: -24.725
bonds (distance) P-C4' energy: -25.007
flat angles C4'-P-C4' energy: -26.542
flat angles P-C4'-P energy: -20.856
tors. eta vs tors. theta energy: -33.214
Dist. restrs. and SS energy: 0.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 244
Temperature: 1.350000
Total energy: -398.569435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.569435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.881197 (E_RNA)
where:
Base-Base interactions energy: -291.186
where: short stacking energy: -109.552
Base-Backbone interact. energy: -0.130
local terms energy: -109.565916
where:
bonds (distance) C4'-P energy: -25.618
bonds (distance) P-C4' energy: -22.050
flat angles C4'-P-C4' energy: -23.444
flat angles P-C4'-P energy: -10.961
tors. eta vs tors. theta energy: -27.494
Dist. restrs. and SS energy: 2.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 245
Temperature: 0.900000
Total energy: -552.084120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.084120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.180992 (E_RNA)
where:
Base-Base interactions energy: -387.855
where: short stacking energy: -152.865
Base-Backbone interact. energy: -0.034
local terms energy: -164.292379
where:
bonds (distance) C4'-P energy: -30.318
bonds (distance) P-C4' energy: -31.017
flat angles C4'-P-C4' energy: -31.389
flat angles P-C4'-P energy: -23.520
tors. eta vs tors. theta energy: -48.047
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 245
Temperature: 0.950000
Total energy: -541.743191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.743191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.047116 (E_RNA)
where:
Base-Base interactions energy: -392.027
where: short stacking energy: -160.898
Base-Backbone interact. energy: -0.243
local terms energy: -149.777219
where:
bonds (distance) C4'-P energy: -25.408
bonds (distance) P-C4' energy: -21.396
flat angles C4'-P-C4' energy: -30.821
flat angles P-C4'-P energy: -22.772
tors. eta vs tors. theta energy: -49.380
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 245
Temperature: 1.000000
Total energy: -536.765203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.765203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.372073 (E_RNA)
where:
Base-Base interactions energy: -386.391
where: short stacking energy: -153.760
Base-Backbone interact. energy: -0.030
local terms energy: -150.951634
where:
bonds (distance) C4'-P energy: -26.102
bonds (distance) P-C4' energy: -26.791
flat angles C4'-P-C4' energy: -27.642
flat angles P-C4'-P energy: -20.274
tors. eta vs tors. theta energy: -50.142
Dist. restrs. and SS energy: 0.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 245
Temperature: 1.050000
Total energy: -526.289944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.289944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.360473 (E_RNA)
where:
Base-Base interactions energy: -374.209
where: short stacking energy: -148.542
Base-Backbone interact. energy: -0.010
local terms energy: -152.141502
where:
bonds (distance) C4'-P energy: -20.879
bonds (distance) P-C4' energy: -27.960
flat angles C4'-P-C4' energy: -34.329
flat angles P-C4'-P energy: -21.440
tors. eta vs tors. theta energy: -47.533
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 245
Temperature: 1.100000
Total energy: -506.656922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.656922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.103852 (E_RNA)
where:
Base-Base interactions energy: -363.507
where: short stacking energy: -141.559
Base-Backbone interact. energy: -0.002
local terms energy: -143.704394
where:
bonds (distance) C4'-P energy: -23.087
bonds (distance) P-C4' energy: -24.120
flat angles C4'-P-C4' energy: -31.777
flat angles P-C4'-P energy: -15.364
tors. eta vs tors. theta energy: -49.357
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 245
Temperature: 1.150000
Total energy: -507.874732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.874732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.692661 (E_RNA)
where:
Base-Base interactions energy: -358.801
where: short stacking energy: -142.742
Base-Backbone interact. energy: 0.807
local terms energy: -150.698298
where:
bonds (distance) C4'-P energy: -25.326
bonds (distance) P-C4' energy: -26.044
flat angles C4'-P-C4' energy: -29.210
flat angles P-C4'-P energy: -20.920
tors. eta vs tors. theta energy: -49.198
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: 9
=====================================
Write number: 245
Temperature: 1.200000
Total energy: -518.756751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.756751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.065412 (E_RNA)
where:
Base-Base interactions energy: -370.924
where: short stacking energy: -147.004
Base-Backbone interact. energy: -0.003
local terms energy: -148.138031
where:
bonds (distance) C4'-P energy: -21.607
bonds (distance) P-C4' energy: -26.672
flat angles C4'-P-C4' energy: -28.331
flat angles P-C4'-P energy: -23.291
tors. eta vs tors. theta energy: -48.237
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 245
Temperature: 1.250000
Total energy: -443.610331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.610331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.219430 (E_RNA)
where:
Base-Base interactions energy: -331.387
where: short stacking energy: -118.681
Base-Backbone interact. energy: -1.257
local terms energy: -111.576174
where:
bonds (distance) C4'-P energy: -25.551
bonds (distance) P-C4' energy: -9.943
flat angles C4'-P-C4' energy: -23.233
flat angles P-C4'-P energy: -15.662
tors. eta vs tors. theta energy: -37.187
Dist. restrs. and SS energy: 0.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 245
Temperature: 1.300000
Total energy: -479.602179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.602179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.284892 (E_RNA)
where:
Base-Base interactions energy: -357.603
where: short stacking energy: -138.215
Base-Backbone interact. energy: -0.015
local terms energy: -123.071735
where:
bonds (distance) C4'-P energy: -17.633
bonds (distance) P-C4' energy: -21.490
flat angles C4'-P-C4' energy: -22.870
flat angles P-C4'-P energy: -14.466
tors. eta vs tors. theta energy: -46.613
Dist. restrs. and SS energy: 0.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 245
Temperature: 1.350000
Total energy: -385.687320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.687320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.656690 (E_RNA)
where:
Base-Base interactions energy: -276.561
where: short stacking energy: -96.407
Base-Backbone interact. energy: 2.131
local terms energy: -114.226635
where:
bonds (distance) C4'-P energy: -14.029
bonds (distance) P-C4' energy: -25.279
flat angles C4'-P-C4' energy: -25.311
flat angles P-C4'-P energy: -20.161
tors. eta vs tors. theta energy: -29.447
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: 1, replica: 10
=====================================
Write number: 246
Temperature: 0.900000
Total energy: -547.674425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.674425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.960866 (E_RNA)
where:
Base-Base interactions energy: -385.891
where: short stacking energy: -150.918
Base-Backbone interact. energy: -0.001
local terms energy: -162.068104
where:
bonds (distance) C4'-P energy: -31.915
bonds (distance) P-C4' energy: -27.629
flat angles C4'-P-C4' energy: -26.224
flat angles P-C4'-P energy: -27.638
tors. eta vs tors. theta energy: -48.662
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 246
Temperature: 0.950000
Total energy: -539.765918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.765918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.387503 (E_RNA)
where:
Base-Base interactions energy: -384.684
where: short stacking energy: -155.113
Base-Backbone interact. energy: -0.013
local terms energy: -156.701840
where:
bonds (distance) C4'-P energy: -28.930
bonds (distance) P-C4' energy: -31.330
flat angles C4'-P-C4' energy: -25.456
flat angles P-C4'-P energy: -21.783
tors. eta vs tors. theta energy: -49.203
Dist. restrs. and SS energy: 1.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 246
Temperature: 1.000000
Total energy: -534.400756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.400756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.952806 (E_RNA)
where:
Base-Base interactions energy: -377.307
where: short stacking energy: -145.640
Base-Backbone interact. energy: -0.075
local terms energy: -158.570778
where:
bonds (distance) C4'-P energy: -26.422
bonds (distance) P-C4' energy: -30.688
flat angles C4'-P-C4' energy: -30.438
flat angles P-C4'-P energy: -23.977
tors. eta vs tors. theta energy: -47.046
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: 3
=====================================
Write number: 246
Temperature: 1.050000
Total energy: -523.561085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.561085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.110692 (E_RNA)
where:
Base-Base interactions energy: -366.736
where: short stacking energy: -146.041
Base-Backbone interact. energy: -0.001
local terms energy: -157.373169
where:
bonds (distance) C4'-P energy: -28.187
bonds (distance) P-C4' energy: -27.057
flat angles C4'-P-C4' energy: -33.807
flat angles P-C4'-P energy: -24.003
tors. eta vs tors. theta energy: -44.320
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 246
Temperature: 1.100000
Total energy: -520.897796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.897796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.283838 (E_RNA)
where:
Base-Base interactions energy: -363.669
where: short stacking energy: -146.329
Base-Backbone interact. energy: -0.002
local terms energy: -158.821873
where:
bonds (distance) C4'-P energy: -31.167
bonds (distance) P-C4' energy: -30.178
flat angles C4'-P-C4' energy: -28.064
flat angles P-C4'-P energy: -22.019
tors. eta vs tors. theta energy: -47.395
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.209 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 246
Temperature: 1.150000
Total energy: -486.505532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.505532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.127399 (E_RNA)
where:
Base-Base interactions energy: -349.584
where: short stacking energy: -129.921
Base-Backbone interact. energy: -0.004
local terms energy: -137.539009
where:
bonds (distance) C4'-P energy: -23.288
bonds (distance) P-C4' energy: -25.148
flat angles C4'-P-C4' energy: -26.690
flat angles P-C4'-P energy: -18.972
tors. eta vs tors. theta energy: -43.441
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: 9
=====================================
Write number: 246
Temperature: 1.200000
Total energy: -505.256190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.256190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.399260 (E_RNA)
where:
Base-Base interactions energy: -359.975
where: short stacking energy: -139.533
Base-Backbone interact. energy: -0.047
local terms energy: -145.377476
where:
bonds (distance) C4'-P energy: -25.514
bonds (distance) P-C4' energy: -26.490
flat angles C4'-P-C4' energy: -28.502
flat angles P-C4'-P energy: -21.636
tors. eta vs tors. theta energy: -43.236
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 246
Temperature: 1.250000
Total energy: -424.394771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.394771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.656661 (E_RNA)
where:
Base-Base interactions energy: -303.630
where: short stacking energy: -111.360
Base-Backbone interact. energy: -0.844
local terms energy: -122.182094
where:
bonds (distance) C4'-P energy: -20.828
bonds (distance) P-C4' energy: -28.431
flat angles C4'-P-C4' energy: -26.013
flat angles P-C4'-P energy: -13.045
tors. eta vs tors. theta energy: -33.865
Dist. restrs. and SS energy: 2.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 246
Temperature: 1.300000
Total energy: -465.468062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.468062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.510340 (E_RNA)
where:
Base-Base interactions energy: -350.937
where: short stacking energy: -138.612
Base-Backbone interact. energy: -0.002
local terms energy: -115.571297
where:
bonds (distance) C4'-P energy: -19.966
bonds (distance) P-C4' energy: -12.614
flat angles C4'-P-C4' energy: -24.231
flat angles P-C4'-P energy: -16.181
tors. eta vs tors. theta energy: -42.579
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: 10, replica: 2
=====================================
Write number: 246
Temperature: 1.350000
Total energy: -387.728656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.728656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.542949 (E_RNA)
where:
Base-Base interactions energy: -292.414
where: short stacking energy: -111.275
Base-Backbone interact. energy: 1.362
local terms energy: -100.490553
where:
bonds (distance) C4'-P energy: -19.190
bonds (distance) P-C4' energy: -14.103
flat angles C4'-P-C4' energy: -21.341
flat angles P-C4'-P energy: -16.331
tors. eta vs tors. theta energy: -29.527
Dist. restrs. and SS energy: 3.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 247
Temperature: 0.900000
Total energy: -543.411016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.411016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.146487 (E_RNA)
where:
Base-Base interactions energy: -387.945
where: short stacking energy: -152.629
Base-Backbone interact. energy: -0.005
local terms energy: -156.195823
where:
bonds (distance) C4'-P energy: -23.504
bonds (distance) P-C4' energy: -30.162
flat angles C4'-P-C4' energy: -31.069
flat angles P-C4'-P energy: -26.072
tors. eta vs tors. theta energy: -45.389
Dist. restrs. and SS energy: 0.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 247
Temperature: 0.950000
Total energy: -542.428079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.428079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.578155 (E_RNA)
where:
Base-Base interactions energy: -382.902
where: short stacking energy: -155.075
Base-Backbone interact. energy: -0.005
local terms energy: -160.334592
where:
bonds (distance) C4'-P energy: -29.655
bonds (distance) P-C4' energy: -33.937
flat angles C4'-P-C4' energy: -26.569
flat angles P-C4'-P energy: -21.249
tors. eta vs tors. theta energy: -48.924
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 247
Temperature: 1.000000
Total energy: -538.023210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.023210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.307996 (E_RNA)
where:
Base-Base interactions energy: -378.396
where: short stacking energy: -148.540
Base-Backbone interact. energy: -0.128
local terms energy: -159.784141
where:
bonds (distance) C4'-P energy: -31.592
bonds (distance) P-C4' energy: -29.312
flat angles C4'-P-C4' energy: -29.514
flat angles P-C4'-P energy: -21.094
tors. eta vs tors. theta energy: -48.272
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 247
Temperature: 1.050000
Total energy: -516.468147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.468147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.309344 (E_RNA)
where:
Base-Base interactions energy: -364.385
where: short stacking energy: -146.314
Base-Backbone interact. energy: -0.032
local terms energy: -153.892210
where:
bonds (distance) C4'-P energy: -32.522
bonds (distance) P-C4' energy: -19.431
flat angles C4'-P-C4' energy: -28.589
flat angles P-C4'-P energy: -23.015
tors. eta vs tors. theta energy: -50.336
Dist. restrs. and SS energy: 1.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 247
Temperature: 1.100000
Total energy: -509.334219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.334219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.741647 (E_RNA)
where:
Base-Base interactions energy: -368.612
where: short stacking energy: -145.131
Base-Backbone interact. energy: -0.003
local terms energy: -141.127086
where:
bonds (distance) C4'-P energy: -15.697
bonds (distance) P-C4' energy: -25.374
flat angles C4'-P-C4' energy: -30.673
flat angles P-C4'-P energy: -22.312
tors. eta vs tors. theta energy: -47.071
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: 9
=====================================
Write number: 247
Temperature: 1.150000
Total energy: -507.447476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.447476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.210971 (E_RNA)
where:
Base-Base interactions energy: -365.785
where: short stacking energy: -143.484
Base-Backbone interact. energy: -0.165
local terms energy: -142.260986
where:
bonds (distance) C4'-P energy: -23.869
bonds (distance) P-C4' energy: -25.396
flat angles C4'-P-C4' energy: -25.655
flat angles P-C4'-P energy: -17.420
tors. eta vs tors. theta energy: -49.922
Dist. restrs. and SS energy: 0.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 247
Temperature: 1.200000
Total energy: -503.583756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.583756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.068330 (E_RNA)
where:
Base-Base interactions energy: -367.741
where: short stacking energy: -142.293
Base-Backbone interact. energy: -0.025
local terms energy: -137.220621
where:
bonds (distance) C4'-P energy: -15.628
bonds (distance) P-C4' energy: -28.399
flat angles C4'-P-C4' energy: -27.243
flat angles P-C4'-P energy: -20.981
tors. eta vs tors. theta energy: -44.970
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 247
Temperature: 1.250000
Total energy: -490.888693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.888693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.234883 (E_RNA)
where:
Base-Base interactions energy: -369.326
where: short stacking energy: -140.209
Base-Backbone interact. energy: -0.013
local terms energy: -122.037590
where:
bonds (distance) C4'-P energy: -19.222
bonds (distance) P-C4' energy: -17.774
flat angles C4'-P-C4' energy: -20.519
flat angles P-C4'-P energy: -19.588
tors. eta vs tors. theta energy: -44.935
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 247
Temperature: 1.300000
Total energy: -419.130609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.130609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.565183 (E_RNA)
where:
Base-Base interactions energy: -310.299
where: short stacking energy: -108.564
Base-Backbone interact. energy: 1.402
local terms energy: -112.668575
where:
bonds (distance) C4'-P energy: -22.872
bonds (distance) P-C4' energy: -14.580
flat angles C4'-P-C4' energy: -23.593
flat angles P-C4'-P energy: -18.487
tors. eta vs tors. theta energy: -33.136
Dist. restrs. and SS energy: 2.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 247
Temperature: 1.350000
Total energy: -393.849558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.849558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.250315 (E_RNA)
where:
Base-Base interactions energy: -295.973
where: short stacking energy: -100.831
Base-Backbone interact. energy: 0.875
local terms energy: -101.151576
where:
bonds (distance) C4'-P energy: -17.789
bonds (distance) P-C4' energy: -27.168
flat angles C4'-P-C4' energy: -13.022
flat angles P-C4'-P energy: -19.393
tors. eta vs tors. theta energy: -23.779
Dist. restrs. and SS energy: 2.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 248
Temperature: 0.900000
Total energy: -541.082529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.082529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.587610 (E_RNA)
where:
Base-Base interactions energy: -389.791
where: short stacking energy: -149.046
Base-Backbone interact. energy: -0.002
local terms energy: -151.793637
where:
bonds (distance) C4'-P energy: -24.695
bonds (distance) P-C4' energy: -29.483
flat angles C4'-P-C4' energy: -29.844
flat angles P-C4'-P energy: -20.925
tors. eta vs tors. theta energy: -46.847
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 248
Temperature: 0.950000
Total energy: -544.879764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.879764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.333773 (E_RNA)
where:
Base-Base interactions energy: -391.264
where: short stacking energy: -157.484
Base-Backbone interact. energy: -0.001
local terms energy: -154.068723
where:
bonds (distance) C4'-P energy: -24.896
bonds (distance) P-C4' energy: -21.801
flat angles C4'-P-C4' energy: -33.217
flat angles P-C4'-P energy: -25.275
tors. eta vs tors. theta energy: -48.880
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: 3, replica: 4
=====================================
Write number: 248
Temperature: 1.000000
Total energy: -534.413056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.413056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.712580 (E_RNA)
where:
Base-Base interactions energy: -382.582
where: short stacking energy: -147.734
Base-Backbone interact. energy: -0.011
local terms energy: -152.120035
where:
bonds (distance) C4'-P energy: -23.387
bonds (distance) P-C4' energy: -27.381
flat angles C4'-P-C4' energy: -30.047
flat angles P-C4'-P energy: -24.276
tors. eta vs tors. theta energy: -47.028
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 248
Temperature: 1.050000
Total energy: -513.122428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.122428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.590812 (E_RNA)
where:
Base-Base interactions energy: -371.792
where: short stacking energy: -141.067
Base-Backbone interact. energy: -0.018
local terms energy: -141.781249
where:
bonds (distance) C4'-P energy: -27.704
bonds (distance) P-C4' energy: -19.527
flat angles C4'-P-C4' energy: -29.399
flat angles P-C4'-P energy: -20.754
tors. eta vs tors. theta energy: -44.397
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: 5, replica: 9
=====================================
Write number: 248
Temperature: 1.100000
Total energy: -528.862612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.862612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.108156 (E_RNA)
where:
Base-Base interactions energy: -371.756
where: short stacking energy: -145.708
Base-Backbone interact. energy: -0.027
local terms energy: -157.800207
where:
bonds (distance) C4'-P energy: -26.629
bonds (distance) P-C4' energy: -27.769
flat angles C4'-P-C4' energy: -32.079
flat angles P-C4'-P energy: -23.028
tors. eta vs tors. theta energy: -48.295
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 248
Temperature: 1.150000
Total energy: -508.624872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.624872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.817326 (E_RNA)
where:
Base-Base interactions energy: -363.273
where: short stacking energy: -144.444
Base-Backbone interact. energy: 1.038
local terms energy: -146.582098
where:
bonds (distance) C4'-P energy: -23.658
bonds (distance) P-C4' energy: -21.295
flat angles C4'-P-C4' energy: -31.287
flat angles P-C4'-P energy: -24.933
tors. eta vs tors. theta energy: -45.409
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 248
Temperature: 1.200000
Total energy: -490.989348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.989348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.614028 (E_RNA)
where:
Base-Base interactions energy: -354.499
where: short stacking energy: -138.089
Base-Backbone interact. energy: -0.317
local terms energy: -136.900692
where:
bonds (distance) C4'-P energy: -22.587
bonds (distance) P-C4' energy: -25.686
flat angles C4'-P-C4' energy: -27.681
flat angles P-C4'-P energy: -18.870
tors. eta vs tors. theta energy: -42.076
Dist. restrs. and SS energy: 0.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 248
Temperature: 1.250000
Total energy: -498.168644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.168644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.861139 (E_RNA)
where:
Base-Base interactions energy: -354.505
where: short stacking energy: -136.145
Base-Backbone interact. energy: -0.001
local terms energy: -144.601897
where:
bonds (distance) C4'-P energy: -21.573
bonds (distance) P-C4' energy: -24.312
flat angles C4'-P-C4' energy: -30.930
flat angles P-C4'-P energy: -23.066
tors. eta vs tors. theta energy: -44.721
Dist. restrs. and SS energy: 0.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 248
Temperature: 1.300000
Total energy: -411.310086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.310086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.358946 (E_RNA)
where:
Base-Base interactions energy: -293.451
where: short stacking energy: -110.650
Base-Backbone interact. energy: -0.196
local terms energy: -118.712427
where:
bonds (distance) C4'-P energy: -24.816
bonds (distance) P-C4' energy: -22.041
flat angles C4'-P-C4' energy: -21.290
flat angles P-C4'-P energy: -16.615
tors. eta vs tors. theta energy: -33.951
Dist. restrs. and SS energy: 1.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 248
Temperature: 1.350000
Total energy: -422.170435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.170435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.862482 (E_RNA)
where:
Base-Base interactions energy: -303.948
where: short stacking energy: -115.338
Base-Backbone interact. energy: -1.596
local terms energy: -120.318683
where:
bonds (distance) C4'-P energy: -18.158
bonds (distance) P-C4' energy: -29.912
flat angles C4'-P-C4' energy: -28.349
flat angles P-C4'-P energy: -11.454
tors. eta vs tors. theta energy: -32.446
Dist. restrs. and SS energy: 3.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 249
Temperature: 0.900000
Total energy: -544.712192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.712192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.417634 (E_RNA)
where:
Base-Base interactions energy: -386.420
where: short stacking energy: -152.416
Base-Backbone interact. energy: -0.001
local terms energy: -158.996639
where:
bonds (distance) C4'-P energy: -25.986
bonds (distance) P-C4' energy: -30.455
flat angles C4'-P-C4' energy: -28.211
flat angles P-C4'-P energy: -22.700
tors. eta vs tors. theta energy: -51.645
Dist. restrs. and SS energy: 0.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 249
Temperature: 0.950000
Total energy: -529.731024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.731024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.893892 (E_RNA)
where:
Base-Base interactions energy: -376.661
where: short stacking energy: -148.482
Base-Backbone interact. energy: -0.007
local terms energy: -153.226597
where:
bonds (distance) C4'-P energy: -21.318
bonds (distance) P-C4' energy: -29.143
flat angles C4'-P-C4' energy: -30.510
flat angles P-C4'-P energy: -21.943
tors. eta vs tors. theta energy: -50.312
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: 3, replica: 8
=====================================
Write number: 249
Temperature: 1.000000
Total energy: -535.530581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.530581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.686874 (E_RNA)
where:
Base-Base interactions energy: -377.596
where: short stacking energy: -147.699
Base-Backbone interact. energy: -0.009
local terms energy: -159.207861
where:
bonds (distance) C4'-P energy: -24.877
bonds (distance) P-C4' energy: -27.693
flat angles C4'-P-C4' energy: -37.300
flat angles P-C4'-P energy: -20.884
tors. eta vs tors. theta energy: -48.454
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.125 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 249
Temperature: 1.050000
Total energy: -535.822542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.822542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.325654 (E_RNA)
where:
Base-Base interactions energy: -381.225
where: short stacking energy: -153.068
Base-Backbone interact. energy: -0.005
local terms energy: -155.095745
where:
bonds (distance) C4'-P energy: -29.085
bonds (distance) P-C4' energy: -25.136
flat angles C4'-P-C4' energy: -29.743
flat angles P-C4'-P energy: -22.742
tors. eta vs tors. theta energy: -48.390
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: 5, replica: 6
=====================================
Write number: 249
Temperature: 1.100000
Total energy: -522.021191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.021191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.356270 (E_RNA)
where:
Base-Base interactions energy: -363.330
where: short stacking energy: -140.527
Base-Backbone interact. energy: -0.221
local terms energy: -159.308274
where:
bonds (distance) C4'-P energy: -27.444
bonds (distance) P-C4' energy: -29.948
flat angles C4'-P-C4' energy: -28.774
flat angles P-C4'-P energy: -22.608
tors. eta vs tors. theta energy: -50.535
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 249
Temperature: 1.150000
Total energy: -506.448004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.448004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.122998 (E_RNA)
where:
Base-Base interactions energy: -360.799
where: short stacking energy: -142.951
Base-Backbone interact. energy: -0.063
local terms energy: -146.846781
where:
bonds (distance) C4'-P energy: -13.510
bonds (distance) P-C4' energy: -27.625
flat angles C4'-P-C4' energy: -35.161
flat angles P-C4'-P energy: -23.164
tors. eta vs tors. theta energy: -47.388
Dist. restrs. and SS energy: 0.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 249
Temperature: 1.200000
Total energy: -498.232895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.232895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.510107 (E_RNA)
where:
Base-Base interactions energy: -357.054
where: short stacking energy: -132.241
Base-Backbone interact. energy: 0.260
local terms energy: -141.716873
where:
bonds (distance) C4'-P energy: -21.618
bonds (distance) P-C4' energy: -21.526
flat angles C4'-P-C4' energy: -30.518
flat angles P-C4'-P energy: -23.171
tors. eta vs tors. theta energy: -44.883
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: 5
=====================================
Write number: 249
Temperature: 1.250000
Total energy: -491.520890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.520890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.322478 (E_RNA)
where:
Base-Base interactions energy: -356.118
where: short stacking energy: -135.834
Base-Backbone interact. energy: -0.162
local terms energy: -136.042824
where:
bonds (distance) C4'-P energy: -24.162
bonds (distance) P-C4' energy: -26.902
flat angles C4'-P-C4' energy: -24.692
flat angles P-C4'-P energy: -18.605
tors. eta vs tors. theta energy: -41.682
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: 9, replica: 2
=====================================
Write number: 249
Temperature: 1.300000
Total energy: -401.803307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.803307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.852760 (E_RNA)
where:
Base-Base interactions energy: -294.106
where: short stacking energy: -109.949
Base-Backbone interact. energy: -0.035
local terms energy: -110.711658
where:
bonds (distance) C4'-P energy: -15.985
bonds (distance) P-C4' energy: -26.248
flat angles C4'-P-C4' energy: -23.296
flat angles P-C4'-P energy: -12.313
tors. eta vs tors. theta energy: -32.870
Dist. restrs. and SS energy: 3.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 249
Temperature: 1.350000
Total energy: -414.839907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.839907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.599807 (E_RNA)
where:
Base-Base interactions energy: -304.684
where: short stacking energy: -119.114
Base-Backbone interact. energy: 7.982
local terms energy: -119.897809
where:
bonds (distance) C4'-P energy: -25.043
bonds (distance) P-C4' energy: -26.543
flat angles C4'-P-C4' energy: -20.663
flat angles P-C4'-P energy: -16.657
tors. eta vs tors. theta energy: -30.992
Dist. restrs. and SS energy: 1.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 250
Temperature: 0.900000
Total energy: -555.324994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.324994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.542013 (E_RNA)
where:
Base-Base interactions energy: -387.416
where: short stacking energy: -149.999
Base-Backbone interact. energy: -0.002
local terms energy: -168.354441
where:
bonds (distance) C4'-P energy: -28.088
bonds (distance) P-C4' energy: -28.744
flat angles C4'-P-C4' energy: -35.582
flat angles P-C4'-P energy: -26.205
tors. eta vs tors. theta energy: -49.735
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 250
Temperature: 0.950000
Total energy: -536.214259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.214259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.430349 (E_RNA)
where:
Base-Base interactions energy: -374.131
where: short stacking energy: -147.298
Base-Backbone interact. energy: -0.010
local terms energy: -162.289399
where:
bonds (distance) C4'-P energy: -29.312
bonds (distance) P-C4' energy: -30.043
flat angles C4'-P-C4' energy: -31.841
flat angles P-C4'-P energy: -21.621
tors. eta vs tors. theta energy: -49.473
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 250
Temperature: 1.000000
Total energy: -537.716076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.716076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.036875 (E_RNA)
where:
Base-Base interactions energy: -382.337
where: short stacking energy: -150.984
Base-Backbone interact. energy: -0.006
local terms energy: -156.747412
where:
bonds (distance) C4'-P energy: -23.813
bonds (distance) P-C4' energy: -23.435
flat angles C4'-P-C4' energy: -31.661
flat angles P-C4'-P energy: -29.081
tors. eta vs tors. theta energy: -48.757
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.053 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 250
Temperature: 1.050000
Total energy: -517.974847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.974847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.484017 (E_RNA)
where:
Base-Base interactions energy: -362.662
where: short stacking energy: -145.201
Base-Backbone interact. energy: -0.005
local terms energy: -155.817629
where:
bonds (distance) C4'-P energy: -26.458
bonds (distance) P-C4' energy: -30.498
flat angles C4'-P-C4' energy: -28.465
flat angles P-C4'-P energy: -22.548
tors. eta vs tors. theta energy: -47.848
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 250
Temperature: 1.100000
Total energy: -531.098331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.098331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.585201 (E_RNA)
where:
Base-Base interactions energy: -367.537
where: short stacking energy: -147.440
Base-Backbone interact. energy: -0.004
local terms energy: -164.044358
where:
bonds (distance) C4'-P energy: -31.100
bonds (distance) P-C4' energy: -25.941
flat angles C4'-P-C4' energy: -32.861
flat angles P-C4'-P energy: -25.983
tors. eta vs tors. theta energy: -48.160
Dist. restrs. and SS energy: 0.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 250
Temperature: 1.150000
Total energy: -506.091910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.091910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.386058 (E_RNA)
where:
Base-Base interactions energy: -360.061
where: short stacking energy: -140.988
Base-Backbone interact. energy: -0.017
local terms energy: -146.307425
where:
bonds (distance) C4'-P energy: -22.185
bonds (distance) P-C4' energy: -26.937
flat angles C4'-P-C4' energy: -32.047
flat angles P-C4'-P energy: -19.890
tors. eta vs tors. theta energy: -45.249
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 250
Temperature: 1.200000
Total energy: -503.701160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.701160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.930115 (E_RNA)
where:
Base-Base interactions energy: -367.252
where: short stacking energy: -139.080
Base-Backbone interact. energy: -0.574
local terms energy: -136.103341
where:
bonds (distance) C4'-P energy: -20.324
bonds (distance) P-C4' energy: -24.227
flat angles C4'-P-C4' energy: -28.937
flat angles P-C4'-P energy: -17.721
tors. eta vs tors. theta energy: -44.895
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 250
Temperature: 1.250000
Total energy: -486.845540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.845540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.344891 (E_RNA)
where:
Base-Base interactions energy: -350.001
where: short stacking energy: -131.164
Base-Backbone interact. energy: -0.043
local terms energy: -137.301186
where:
bonds (distance) C4'-P energy: -14.178
bonds (distance) P-C4' energy: -27.263
flat angles C4'-P-C4' energy: -28.540
flat angles P-C4'-P energy: -25.703
tors. eta vs tors. theta energy: -41.617
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 250
Temperature: 1.300000
Total energy: -410.339154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.339154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.276147 (E_RNA)
where:
Base-Base interactions energy: -300.635
where: short stacking energy: -105.057
Base-Backbone interact. energy: -0.559
local terms energy: -110.081524
where:
bonds (distance) C4'-P energy: -20.237
bonds (distance) P-C4' energy: -27.361
flat angles C4'-P-C4' energy: -23.089
flat angles P-C4'-P energy: -8.409
tors. eta vs tors. theta energy: -30.985
Dist. restrs. and SS energy: 0.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 250
Temperature: 1.350000
Total energy: -392.876813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.876813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.967125 (E_RNA)
where:
Base-Base interactions energy: -292.749
where: short stacking energy: -111.482
Base-Backbone interact. energy: -0.115
local terms energy: -108.103110
where:
bonds (distance) C4'-P energy: -19.699
bonds (distance) P-C4' energy: -22.115
flat angles C4'-P-C4' energy: -23.976
flat angles P-C4'-P energy: -10.910
tors. eta vs tors. theta energy: -31.404
Dist. restrs. and SS energy: 8.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 251
Temperature: 0.900000
Total energy: -554.407490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.407490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.638821 (E_RNA)
where:
Base-Base interactions energy: -388.208
where: short stacking energy: -154.181
Base-Backbone interact. energy: -0.292
local terms energy: -166.138728
where:
bonds (distance) C4'-P energy: -28.537
bonds (distance) P-C4' energy: -27.427
flat angles C4'-P-C4' energy: -35.511
flat angles P-C4'-P energy: -26.073
tors. eta vs tors. theta energy: -48.591
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 251
Temperature: 0.950000
Total energy: -542.333504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.333504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.877260 (E_RNA)
where:
Base-Base interactions energy: -379.869
where: short stacking energy: -151.562
Base-Backbone interact. energy: -0.159
local terms energy: -163.894413
where:
bonds (distance) C4'-P energy: -28.067
bonds (distance) P-C4' energy: -32.021
flat angles C4'-P-C4' energy: -30.518
flat angles P-C4'-P energy: -24.590
tors. eta vs tors. theta energy: -48.698
Dist. restrs. and SS energy: 1.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 251
Temperature: 1.000000
Total energy: -543.389599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.389599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.657853 (E_RNA)
where:
Base-Base interactions energy: -379.426
where: short stacking energy: -145.208
Base-Backbone interact. energy: -0.016
local terms energy: -164.216005
where:
bonds (distance) C4'-P energy: -29.427
bonds (distance) P-C4' energy: -26.912
flat angles C4'-P-C4' energy: -33.651
flat angles P-C4'-P energy: -24.662
tors. eta vs tors. theta energy: -49.564
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 251
Temperature: 1.050000
Total energy: -532.703870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.703870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.787501 (E_RNA)
where:
Base-Base interactions energy: -379.388
where: short stacking energy: -141.072
Base-Backbone interact. energy: -0.013
local terms energy: -153.386848
where:
bonds (distance) C4'-P energy: -21.624
bonds (distance) P-C4' energy: -31.317
flat angles C4'-P-C4' energy: -33.222
flat angles P-C4'-P energy: -21.532
tors. eta vs tors. theta energy: -45.692
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 251
Temperature: 1.100000
Total energy: -500.405454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.405454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.572055 (E_RNA)
where:
Base-Base interactions energy: -356.927
where: short stacking energy: -134.759
Base-Backbone interact. energy: -0.005
local terms energy: -145.739440
where:
bonds (distance) C4'-P energy: -23.937
bonds (distance) P-C4' energy: -27.349
flat angles C4'-P-C4' energy: -28.426
flat angles P-C4'-P energy: -18.438
tors. eta vs tors. theta energy: -47.590
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.100 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 251
Temperature: 1.150000
Total energy: -501.289640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.289640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.850037 (E_RNA)
where:
Base-Base interactions energy: -358.024
where: short stacking energy: -141.569
Base-Backbone interact. energy: -0.242
local terms energy: -143.583920
where:
bonds (distance) C4'-P energy: -22.803
bonds (distance) P-C4' energy: -23.452
flat angles C4'-P-C4' energy: -29.887
flat angles P-C4'-P energy: -21.211
tors. eta vs tors. theta energy: -46.230
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 251
Temperature: 1.200000
Total energy: -506.687270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.687270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.033367 (E_RNA)
where:
Base-Base interactions energy: -355.712
where: short stacking energy: -140.278
Base-Backbone interact. energy: -0.118
local terms energy: -151.203171
where:
bonds (distance) C4'-P energy: -29.543
bonds (distance) P-C4' energy: -22.356
flat angles C4'-P-C4' energy: -32.073
flat angles P-C4'-P energy: -19.889
tors. eta vs tors. theta energy: -47.343
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: 8, replica: 7
=====================================
Write number: 251
Temperature: 1.250000
Total energy: -419.560818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.560818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.716590 (E_RNA)
where:
Base-Base interactions energy: -302.421
where: short stacking energy: -114.836
Base-Backbone interact. energy: 0.119
local terms energy: -119.414526
where:
bonds (distance) C4'-P energy: -18.625
bonds (distance) P-C4' energy: -28.012
flat angles C4'-P-C4' energy: -20.677
flat angles P-C4'-P energy: -20.122
tors. eta vs tors. theta energy: -31.979
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: 9, replica: 1
=====================================
Write number: 251
Temperature: 1.300000
Total energy: -487.494381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.494381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.270579 (E_RNA)
where:
Base-Base interactions energy: -345.572
where: short stacking energy: -130.330
Base-Backbone interact. energy: -0.181
local terms energy: -142.517426
where:
bonds (distance) C4'-P energy: -19.954
bonds (distance) P-C4' energy: -31.302
flat angles C4'-P-C4' energy: -25.544
flat angles P-C4'-P energy: -19.144
tors. eta vs tors. theta energy: -46.573
Dist. restrs. and SS energy: 0.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 251
Temperature: 1.350000
Total energy: -402.988938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.988938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.455670 (E_RNA)
where:
Base-Base interactions energy: -296.665
where: short stacking energy: -109.558
Base-Backbone interact. energy: -0.018
local terms energy: -110.772537
where:
bonds (distance) C4'-P energy: -22.575
bonds (distance) P-C4' energy: -21.543
flat angles C4'-P-C4' energy: -23.429
flat angles P-C4'-P energy: -10.546
tors. eta vs tors. theta energy: -32.679
Dist. restrs. and SS energy: 4.467 (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: 252
Temperature: 0.900000
Total energy: -548.040359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.040359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.232362 (E_RNA)
where:
Base-Base interactions energy: -386.000
where: short stacking energy: -152.767
Base-Backbone interact. energy: -0.044
local terms energy: -162.306717
where:
bonds (distance) C4'-P energy: -28.391
bonds (distance) P-C4' energy: -30.695
flat angles C4'-P-C4' energy: -33.567
flat angles P-C4'-P energy: -19.680
tors. eta vs tors. theta energy: -49.973
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 252
Temperature: 0.950000
Total energy: -541.778282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.778282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.836798 (E_RNA)
where:
Base-Base interactions energy: -380.842
where: short stacking energy: -139.144
Base-Backbone interact. energy: -0.001
local terms energy: -160.993641
where:
bonds (distance) C4'-P energy: -27.453
bonds (distance) P-C4' energy: -32.898
flat angles C4'-P-C4' energy: -30.567
flat angles P-C4'-P energy: -24.528
tors. eta vs tors. theta energy: -45.547
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 252
Temperature: 1.000000
Total energy: -532.808515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.808515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.283008 (E_RNA)
where:
Base-Base interactions energy: -373.526
where: short stacking energy: -148.020
Base-Backbone interact. energy: -0.003
local terms energy: -160.010142
where:
bonds (distance) C4'-P energy: -27.493
bonds (distance) P-C4' energy: -30.358
flat angles C4'-P-C4' energy: -31.085
flat angles P-C4'-P energy: -24.856
tors. eta vs tors. theta energy: -46.218
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 252
Temperature: 1.050000
Total energy: -525.756727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.756727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.114375 (E_RNA)
where:
Base-Base interactions energy: -373.792
where: short stacking energy: -142.278
Base-Backbone interact. energy: -0.234
local terms energy: -152.337733
where:
bonds (distance) C4'-P energy: -29.262
bonds (distance) P-C4' energy: -19.863
flat angles C4'-P-C4' energy: -33.423
flat angles P-C4'-P energy: -24.390
tors. eta vs tors. theta energy: -45.400
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 252
Temperature: 1.100000
Total energy: -505.276262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.276262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.909360 (E_RNA)
where:
Base-Base interactions energy: -360.272
where: short stacking energy: -141.311
Base-Backbone interact. energy: -0.002
local terms energy: -145.635246
where:
bonds (distance) C4'-P energy: -23.883
bonds (distance) P-C4' energy: -26.462
flat angles C4'-P-C4' energy: -29.726
flat angles P-C4'-P energy: -18.611
tors. eta vs tors. theta energy: -46.953
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: 9
=====================================
Write number: 252
Temperature: 1.150000
Total energy: -505.427197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.427197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.724245 (E_RNA)
where:
Base-Base interactions energy: -350.616
where: short stacking energy: -127.947
Base-Backbone interact. energy: -0.057
local terms energy: -155.051666
where:
bonds (distance) C4'-P energy: -28.485
bonds (distance) P-C4' energy: -27.626
flat angles C4'-P-C4' energy: -31.046
flat angles P-C4'-P energy: -21.357
tors. eta vs tors. theta energy: -46.538
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 252
Temperature: 1.200000
Total energy: -487.094614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.094614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.277787 (E_RNA)
where:
Base-Base interactions energy: -351.578
where: short stacking energy: -131.221
Base-Backbone interact. energy: -0.002
local terms energy: -135.698120
where:
bonds (distance) C4'-P energy: -23.358
bonds (distance) P-C4' energy: -22.693
flat angles C4'-P-C4' energy: -28.485
flat angles P-C4'-P energy: -19.459
tors. eta vs tors. theta energy: -41.704
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 252
Temperature: 1.250000
Total energy: -428.153054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.153054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.842502 (E_RNA)
where:
Base-Base interactions energy: -315.408
where: short stacking energy: -111.382
Base-Backbone interact. energy: -0.479
local terms energy: -114.955710
where:
bonds (distance) C4'-P energy: -17.978
bonds (distance) P-C4' energy: -19.938
flat angles C4'-P-C4' energy: -28.741
flat angles P-C4'-P energy: -19.212
tors. eta vs tors. theta energy: -29.086
Dist. restrs. and SS energy: 2.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 252
Temperature: 1.300000
Total energy: -491.728697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.728697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.383541 (E_RNA)
where:
Base-Base interactions energy: -352.759
where: short stacking energy: -140.630
Base-Backbone interact. energy: -0.012
local terms energy: -140.291787
where:
bonds (distance) C4'-P energy: -18.351
bonds (distance) P-C4' energy: -27.585
flat angles C4'-P-C4' energy: -30.416
flat angles P-C4'-P energy: -21.083
tors. eta vs tors. theta energy: -42.858
Dist. restrs. and SS energy: 0.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 252
Temperature: 1.350000
Total energy: -383.383541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.383541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.251768 (E_RNA)
where:
Base-Base interactions energy: -287.060
where: short stacking energy: -104.273
Base-Backbone interact. energy: 0.075
local terms energy: -108.266856
where:
bonds (distance) C4'-P energy: -23.578
bonds (distance) P-C4' energy: -18.542
flat angles C4'-P-C4' energy: -23.306
flat angles P-C4'-P energy: -14.287
tors. eta vs tors. theta energy: -28.555
Dist. restrs. and SS energy: 11.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 253
Temperature: 0.900000
Total energy: -548.039978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.039978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.264770 (E_RNA)
where:
Base-Base interactions energy: -380.758
where: short stacking energy: -150.505
Base-Backbone interact. energy: -0.002
local terms energy: -167.504659
where:
bonds (distance) C4'-P energy: -25.098
bonds (distance) P-C4' energy: -33.401
flat angles C4'-P-C4' energy: -34.708
flat angles P-C4'-P energy: -24.731
tors. eta vs tors. theta energy: -49.566
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 253
Temperature: 0.950000
Total energy: -533.715917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.715917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.924742 (E_RNA)
where:
Base-Base interactions energy: -378.486
where: short stacking energy: -141.175
Base-Backbone interact. energy: -0.002
local terms energy: -157.950249
where:
bonds (distance) C4'-P energy: -27.585
bonds (distance) P-C4' energy: -32.235
flat angles C4'-P-C4' energy: -29.963
flat angles P-C4'-P energy: -22.485
tors. eta vs tors. theta energy: -45.682
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.514 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 253
Temperature: 1.000000
Total energy: -530.901903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.901903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.510317 (E_RNA)
where:
Base-Base interactions energy: -371.594
where: short stacking energy: -154.169
Base-Backbone interact. energy: -0.049
local terms energy: -163.829836
where:
bonds (distance) C4'-P energy: -27.824
bonds (distance) P-C4' energy: -27.172
flat angles C4'-P-C4' energy: -37.231
flat angles P-C4'-P energy: -23.664
tors. eta vs tors. theta energy: -47.939
Dist. restrs. and SS energy: 0.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.962 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 253
Temperature: 1.050000
Total energy: -530.434023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.434023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.507467 (E_RNA)
where:
Base-Base interactions energy: -371.012
where: short stacking energy: -149.593
Base-Backbone interact. energy: -0.005
local terms energy: -159.838309
where:
bonds (distance) C4'-P energy: -27.898
bonds (distance) P-C4' energy: -28.444
flat angles C4'-P-C4' energy: -32.865
flat angles P-C4'-P energy: -22.119
tors. eta vs tors. theta energy: -48.513
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 253
Temperature: 1.100000
Total energy: -513.605795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.605795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.898182 (E_RNA)
where:
Base-Base interactions energy: -368.221
where: short stacking energy: -139.341
Base-Backbone interact. energy: -0.002
local terms energy: -146.819180
where:
bonds (distance) C4'-P energy: -22.342
bonds (distance) P-C4' energy: -25.432
flat angles C4'-P-C4' energy: -32.569
flat angles P-C4'-P energy: -20.947
tors. eta vs tors. theta energy: -45.529
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.144 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 253
Temperature: 1.150000
Total energy: -489.305506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.305506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.742916 (E_RNA)
where:
Base-Base interactions energy: -344.225
where: short stacking energy: -130.694
Base-Backbone interact. energy: -0.052
local terms energy: -145.591642
where:
bonds (distance) C4'-P energy: -19.536
bonds (distance) P-C4' energy: -31.703
flat angles C4'-P-C4' energy: -28.408
flat angles P-C4'-P energy: -19.781
tors. eta vs tors. theta energy: -46.163
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 253
Temperature: 1.200000
Total energy: -484.208124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.208124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.781233 (E_RNA)
where:
Base-Base interactions energy: -353.737
where: short stacking energy: -131.307
Base-Backbone interact. energy: -0.008
local terms energy: -133.131531
where:
bonds (distance) C4'-P energy: -19.868
bonds (distance) P-C4' energy: -24.006
flat angles C4'-P-C4' energy: -27.187
flat angles P-C4'-P energy: -20.434
tors. eta vs tors. theta energy: -41.636
Dist. restrs. and SS energy: 0.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.096 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 253
Temperature: 1.250000
Total energy: -488.779005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.779005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.881737 (E_RNA)
where:
Base-Base interactions energy: -345.077
where: short stacking energy: -121.845
Base-Backbone interact. energy: -0.004
local terms energy: -143.800689
where:
bonds (distance) C4'-P energy: -26.389
bonds (distance) P-C4' energy: -22.607
flat angles C4'-P-C4' energy: -29.432
flat angles P-C4'-P energy: -21.855
tors. eta vs tors. theta energy: -43.519
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 253
Temperature: 1.300000
Total energy: -402.768956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.768956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.784727 (E_RNA)
where:
Base-Base interactions energy: -286.883
where: short stacking energy: -101.998
Base-Backbone interact. energy: -0.159
local terms energy: -117.866180
where:
bonds (distance) C4'-P energy: -20.529
bonds (distance) P-C4' energy: -25.719
flat angles C4'-P-C4' energy: -21.159
flat angles P-C4'-P energy: -20.326
tors. eta vs tors. theta energy: -30.134
Dist. restrs. and SS energy: 2.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 253
Temperature: 1.350000
Total energy: -359.498061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.498061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.298967 (E_RNA)
where:
Base-Base interactions energy: -265.542
where: short stacking energy: -77.056
Base-Backbone interact. energy: 1.507
local terms energy: -98.263971
where:
bonds (distance) C4'-P energy: -22.066
bonds (distance) P-C4' energy: -24.035
flat angles C4'-P-C4' energy: -11.724
flat angles P-C4'-P energy: -17.001
tors. eta vs tors. theta energy: -23.438
Dist. restrs. and SS energy: 2.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 254
Temperature: 0.900000
Total energy: -545.580686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.580686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.581234 (E_RNA)
where:
Base-Base interactions energy: -375.841
where: short stacking energy: -150.560
Base-Backbone interact. energy: -0.004
local terms energy: -170.736910
where:
bonds (distance) C4'-P energy: -30.316
bonds (distance) P-C4' energy: -33.405
flat angles C4'-P-C4' energy: -31.754
flat angles P-C4'-P energy: -27.303
tors. eta vs tors. theta energy: -47.958
Dist. restrs. and SS energy: 1.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 254
Temperature: 0.950000
Total energy: -536.698780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.698780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.127416 (E_RNA)
where:
Base-Base interactions energy: -386.066
where: short stacking energy: -156.348
Base-Backbone interact. energy: -0.002
local terms energy: -152.659256
where:
bonds (distance) C4'-P energy: -21.112
bonds (distance) P-C4' energy: -25.657
flat angles C4'-P-C4' energy: -33.318
flat angles P-C4'-P energy: -23.798
tors. eta vs tors. theta energy: -48.775
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.600 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 254
Temperature: 1.000000
Total energy: -522.558051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.558051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.291444 (E_RNA)
where:
Base-Base interactions energy: -366.341
where: short stacking energy: -140.389
Base-Backbone interact. energy: -0.168
local terms energy: -157.169251
where:
bonds (distance) C4'-P energy: -25.088
bonds (distance) P-C4' energy: -28.754
flat angles C4'-P-C4' energy: -30.444
flat angles P-C4'-P energy: -23.922
tors. eta vs tors. theta energy: -48.961
Dist. restrs. and SS energy: 0.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 254
Temperature: 1.050000
Total energy: -528.195633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.195633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.631747 (E_RNA)
where:
Base-Base interactions energy: -369.193
where: short stacking energy: -145.198
Base-Backbone interact. energy: -0.001
local terms energy: -159.437790
where:
bonds (distance) C4'-P energy: -27.896
bonds (distance) P-C4' energy: -28.099
flat angles C4'-P-C4' energy: -33.668
flat angles P-C4'-P energy: -22.791
tors. eta vs tors. theta energy: -46.984
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 254
Temperature: 1.100000
Total energy: -520.839945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.839945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.429412 (E_RNA)
where:
Base-Base interactions energy: -368.732
where: short stacking energy: -144.259
Base-Backbone interact. energy: -0.067
local terms energy: -153.754929
where:
bonds (distance) C4'-P energy: -21.359
bonds (distance) P-C4' energy: -28.466
flat angles C4'-P-C4' energy: -31.125
flat angles P-C4'-P energy: -25.908
tors. eta vs tors. theta energy: -46.897
Dist. restrs. and SS energy: 0.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.124 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 254
Temperature: 1.150000
Total energy: -508.689270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.689270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.148801 (E_RNA)
where:
Base-Base interactions energy: -359.348
where: short stacking energy: -141.668
Base-Backbone interact. energy: -0.002
local terms energy: -149.799101
where:
bonds (distance) C4'-P energy: -25.269
bonds (distance) P-C4' energy: -23.090
flat angles C4'-P-C4' energy: -28.335
flat angles P-C4'-P energy: -24.990
tors. eta vs tors. theta energy: -48.116
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 254
Temperature: 1.200000
Total energy: -486.346548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.346548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.312479 (E_RNA)
where:
Base-Base interactions energy: -351.885
where: short stacking energy: -136.000
Base-Backbone interact. energy: -0.206
local terms energy: -135.221600
where:
bonds (distance) C4'-P energy: -21.521
bonds (distance) P-C4' energy: -20.197
flat angles C4'-P-C4' energy: -30.366
flat angles P-C4'-P energy: -19.998
tors. eta vs tors. theta energy: -43.140
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: 9
=====================================
Write number: 254
Temperature: 1.250000
Total energy: -487.264064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.264064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.715068 (E_RNA)
where:
Base-Base interactions energy: -351.686
where: short stacking energy: -140.729
Base-Backbone interact. energy: -0.015
local terms energy: -136.900150
where:
bonds (distance) C4'-P energy: -19.698
bonds (distance) P-C4' energy: -26.472
flat angles C4'-P-C4' energy: -29.554
flat angles P-C4'-P energy: -19.392
tors. eta vs tors. theta energy: -41.784
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.885 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 254
Temperature: 1.300000
Total energy: -423.747287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.747287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.179566 (E_RNA)
where:
Base-Base interactions energy: -311.098
where: short stacking energy: -114.104
Base-Backbone interact. energy: 2.520
local terms energy: -117.601253
where:
bonds (distance) C4'-P energy: -23.966
bonds (distance) P-C4' energy: -18.487
flat angles C4'-P-C4' energy: -25.109
flat angles P-C4'-P energy: -18.240
tors. eta vs tors. theta energy: -31.799
Dist. restrs. and SS energy: 2.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 254
Temperature: 1.350000
Total energy: -373.835164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.835164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.181079 (E_RNA)
where:
Base-Base interactions energy: -268.515
where: short stacking energy: -100.195
Base-Backbone interact. energy: -0.477
local terms energy: -111.240869
where:
bonds (distance) C4'-P energy: -26.198
bonds (distance) P-C4' energy: -28.462
flat angles C4'-P-C4' energy: -15.037
flat angles P-C4'-P energy: -12.160
tors. eta vs tors. theta energy: -29.385
Dist. restrs. and SS energy: 6.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 255
Temperature: 0.900000
Total energy: -552.515704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.515704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.020466 (E_RNA)
where:
Base-Base interactions energy: -394.387
where: short stacking energy: -150.174
Base-Backbone interact. energy: -0.044
local terms energy: -158.589208
where:
bonds (distance) C4'-P energy: -31.653
bonds (distance) P-C4' energy: -22.713
flat angles C4'-P-C4' energy: -31.485
flat angles P-C4'-P energy: -21.592
tors. eta vs tors. theta energy: -51.145
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 255
Temperature: 0.950000
Total energy: -541.172193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.172193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.540837 (E_RNA)
where:
Base-Base interactions energy: -387.988
where: short stacking energy: -152.182
Base-Backbone interact. energy: -0.126
local terms energy: -153.497167
where:
bonds (distance) C4'-P energy: -25.733
bonds (distance) P-C4' energy: -25.162
flat angles C4'-P-C4' energy: -31.423
flat angles P-C4'-P energy: -24.228
tors. eta vs tors. theta energy: -46.950
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 255
Temperature: 1.000000
Total energy: -510.045593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.045593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.216400 (E_RNA)
where:
Base-Base interactions energy: -362.182
where: short stacking energy: -141.516
Base-Backbone interact. energy: -0.015
local terms energy: -148.018879
where:
bonds (distance) C4'-P energy: -26.632
bonds (distance) P-C4' energy: -26.693
flat angles C4'-P-C4' energy: -25.550
flat angles P-C4'-P energy: -24.465
tors. eta vs tors. theta energy: -44.680
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 255
Temperature: 1.050000
Total energy: -527.685101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.685101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.101934 (E_RNA)
where:
Base-Base interactions energy: -385.840
where: short stacking energy: -154.318
Base-Backbone interact. energy: -0.007
local terms energy: -142.255233
where:
bonds (distance) C4'-P energy: -23.589
bonds (distance) P-C4' energy: -16.632
flat angles C4'-P-C4' energy: -29.933
flat angles P-C4'-P energy: -22.871
tors. eta vs tors. theta energy: -49.230
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 255
Temperature: 1.100000
Total energy: -499.830351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.830351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.432678 (E_RNA)
where:
Base-Base interactions energy: -356.915
where: short stacking energy: -139.695
Base-Backbone interact. energy: -0.235
local terms energy: -143.282039
where:
bonds (distance) C4'-P energy: -22.083
bonds (distance) P-C4' energy: -25.469
flat angles C4'-P-C4' energy: -33.327
flat angles P-C4'-P energy: -19.086
tors. eta vs tors. theta energy: -43.317
Dist. restrs. and SS energy: 0.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 255
Temperature: 1.150000
Total energy: -509.511302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.511302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.673270 (E_RNA)
where:
Base-Base interactions energy: -360.188
where: short stacking energy: -140.776
Base-Backbone interact. energy: -0.003
local terms energy: -149.482674
where:
bonds (distance) C4'-P energy: -25.493
bonds (distance) P-C4' energy: -26.003
flat angles C4'-P-C4' energy: -30.559
flat angles P-C4'-P energy: -20.520
tors. eta vs tors. theta energy: -46.908
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 255
Temperature: 1.200000
Total energy: -478.322788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.322788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.683977 (E_RNA)
where:
Base-Base interactions energy: -343.384
where: short stacking energy: -125.258
Base-Backbone interact. energy: -0.409
local terms energy: -134.890885
where:
bonds (distance) C4'-P energy: -21.234
bonds (distance) P-C4' energy: -23.556
flat angles C4'-P-C4' energy: -28.477
flat angles P-C4'-P energy: -22.063
tors. eta vs tors. theta energy: -39.562
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 255
Temperature: 1.250000
Total energy: -499.003740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.003740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.141007 (E_RNA)
where:
Base-Base interactions energy: -360.960
where: short stacking energy: -137.954
Base-Backbone interact. energy: -0.009
local terms energy: -138.570276
where:
bonds (distance) C4'-P energy: -16.605
bonds (distance) P-C4' energy: -27.591
flat angles C4'-P-C4' energy: -25.709
flat angles P-C4'-P energy: -23.433
tors. eta vs tors. theta energy: -45.232
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 255
Temperature: 1.300000
Total energy: -435.273386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.273386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.007457 (E_RNA)
where:
Base-Base interactions energy: -312.538
where: short stacking energy: -115.637
Base-Backbone interact. energy: -0.095
local terms energy: -124.374953
where:
bonds (distance) C4'-P energy: -23.108
bonds (distance) P-C4' energy: -21.246
flat angles C4'-P-C4' energy: -27.631
flat angles P-C4'-P energy: -20.141
tors. eta vs tors. theta energy: -32.248
Dist. restrs. and SS energy: 1.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 255
Temperature: 1.350000
Total energy: -374.203946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.203946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.825662 (E_RNA)
where:
Base-Base interactions energy: -275.861
where: short stacking energy: -95.422
Base-Backbone interact. energy: -0.111
local terms energy: -100.852987
where:
bonds (distance) C4'-P energy: -18.353
bonds (distance) P-C4' energy: -22.159
flat angles C4'-P-C4' energy: -17.988
flat angles P-C4'-P energy: -8.085
tors. eta vs tors. theta energy: -34.268
Dist. restrs. and SS energy: 2.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 256
Temperature: 0.900000
Total energy: -553.469799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.469799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.676167 (E_RNA)
where:
Base-Base interactions energy: -390.302
where: short stacking energy: -155.686
Base-Backbone interact. energy: -0.050
local terms energy: -165.734656
where:
bonds (distance) C4'-P energy: -28.429
bonds (distance) P-C4' energy: -28.989
flat angles C4'-P-C4' energy: -34.151
flat angles P-C4'-P energy: -25.212
tors. eta vs tors. theta energy: -48.954
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.410 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 256
Temperature: 0.950000
Total energy: -530.984053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.984053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.203931 (E_RNA)
where:
Base-Base interactions energy: -379.442
where: short stacking energy: -142.120
Base-Backbone interact. energy: -0.070
local terms energy: -151.692008
where:
bonds (distance) C4'-P energy: -23.186
bonds (distance) P-C4' energy: -27.152
flat angles C4'-P-C4' energy: -32.806
flat angles P-C4'-P energy: -23.198
tors. eta vs tors. theta energy: -45.350
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 256
Temperature: 1.000000
Total energy: -527.133258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.133258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.375416 (E_RNA)
where:
Base-Base interactions energy: -372.876
where: short stacking energy: -145.253
Base-Backbone interact. energy: -0.006
local terms energy: -154.493863
where:
bonds (distance) C4'-P energy: -28.930
bonds (distance) P-C4' energy: -30.472
flat angles C4'-P-C4' energy: -29.453
flat angles P-C4'-P energy: -21.680
tors. eta vs tors. theta energy: -43.958
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 256
Temperature: 1.050000
Total energy: -526.911239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.911239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.201882 (E_RNA)
where:
Base-Base interactions energy: -370.758
where: short stacking energy: -144.676
Base-Backbone interact. energy: -0.027
local terms energy: -156.416307
where:
bonds (distance) C4'-P energy: -30.142
bonds (distance) P-C4' energy: -28.047
flat angles C4'-P-C4' energy: -30.652
flat angles P-C4'-P energy: -21.671
tors. eta vs tors. theta energy: -45.904
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: 5
=====================================
Write number: 256
Temperature: 1.100000
Total energy: -514.017444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.017444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.358989 (E_RNA)
where:
Base-Base interactions energy: -364.022
where: short stacking energy: -145.560
Base-Backbone interact. energy: -0.040
local terms energy: -150.297502
where:
bonds (distance) C4'-P energy: -23.936
bonds (distance) P-C4' energy: -26.461
flat angles C4'-P-C4' energy: -30.242
flat angles P-C4'-P energy: -20.827
tors. eta vs tors. theta energy: -48.831
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 256
Temperature: 1.150000
Total energy: -512.785649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.785649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.487459 (E_RNA)
where:
Base-Base interactions energy: -376.515
where: short stacking energy: -143.280
Base-Backbone interact. energy: 0.918
local terms energy: -137.890016
where:
bonds (distance) C4'-P energy: -25.382
bonds (distance) P-C4' energy: -23.660
flat angles C4'-P-C4' energy: -24.721
flat angles P-C4'-P energy: -16.737
tors. eta vs tors. theta energy: -47.390
Dist. restrs. and SS energy: 0.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 256
Temperature: 1.200000
Total energy: -492.000883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.000883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.563451 (E_RNA)
where:
Base-Base interactions energy: -345.684
where: short stacking energy: -128.202
Base-Backbone interact. energy: -0.059
local terms energy: -146.820696
where:
bonds (distance) C4'-P energy: -23.374
bonds (distance) P-C4' energy: -26.455
flat angles C4'-P-C4' energy: -27.909
flat angles P-C4'-P energy: -23.221
tors. eta vs tors. theta energy: -45.862
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: 8, replica: 1
=====================================
Write number: 256
Temperature: 1.250000
Total energy: -479.326861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.326861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.796418 (E_RNA)
where:
Base-Base interactions energy: -356.199
where: short stacking energy: -124.578
Base-Backbone interact. energy: -0.450
local terms energy: -123.578849
where:
bonds (distance) C4'-P energy: -15.536
bonds (distance) P-C4' energy: -29.303
flat angles C4'-P-C4' energy: -27.174
flat angles P-C4'-P energy: -11.501
tors. eta vs tors. theta energy: -40.065
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 256
Temperature: 1.300000
Total energy: -433.137473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.137473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.364390 (E_RNA)
where:
Base-Base interactions energy: -300.379
where: short stacking energy: -108.708
Base-Backbone interact. energy: -2.164
local terms energy: -132.822140
where:
bonds (distance) C4'-P energy: -28.480
bonds (distance) P-C4' energy: -22.549
flat angles C4'-P-C4' energy: -27.450
flat angles P-C4'-P energy: -22.988
tors. eta vs tors. theta energy: -31.356
Dist. restrs. and SS energy: 2.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 256
Temperature: 1.350000
Total energy: -367.031266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.031266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.050561 (E_RNA)
where:
Base-Base interactions energy: -253.329
where: short stacking energy: -86.947
Base-Backbone interact. energy: -0.461
local terms energy: -121.722804
where:
bonds (distance) C4'-P energy: -23.381
bonds (distance) P-C4' energy: -23.081
flat angles C4'-P-C4' energy: -26.556
flat angles P-C4'-P energy: -18.252
tors. eta vs tors. theta energy: -30.453
Dist. restrs. and SS energy: 8.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 257
Temperature: 0.900000
Total energy: -546.217245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.217245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.340833 (E_RNA)
where:
Base-Base interactions energy: -385.453
where: short stacking energy: -153.197
Base-Backbone interact. energy: -0.238
local terms energy: -162.115345
where:
bonds (distance) C4'-P energy: -29.532
bonds (distance) P-C4' energy: -32.578
flat angles C4'-P-C4' energy: -29.344
flat angles P-C4'-P energy: -20.452
tors. eta vs tors. theta energy: -50.210
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.466 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 257
Temperature: 0.950000
Total energy: -520.236181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.236181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.362732 (E_RNA)
where:
Base-Base interactions energy: -367.874
where: short stacking energy: -142.776
Base-Backbone interact. energy: -0.087
local terms energy: -152.444510
where:
bonds (distance) C4'-P energy: -29.237
bonds (distance) P-C4' energy: -26.129
flat angles C4'-P-C4' energy: -31.500
flat angles P-C4'-P energy: -22.119
tors. eta vs tors. theta energy: -43.459
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 257
Temperature: 1.000000
Total energy: -533.443776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.443776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.676109 (E_RNA)
where:
Base-Base interactions energy: -379.994
where: short stacking energy: -146.158
Base-Backbone interact. energy: -0.001
local terms energy: -153.681310
where:
bonds (distance) C4'-P energy: -24.372
bonds (distance) P-C4' energy: -22.321
flat angles C4'-P-C4' energy: -31.510
flat angles P-C4'-P energy: -26.673
tors. eta vs tors. theta energy: -48.805
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 257
Temperature: 1.050000
Total energy: -520.829649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.829649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.117637 (E_RNA)
where:
Base-Base interactions energy: -376.861
where: short stacking energy: -151.350
Base-Backbone interact. energy: -0.001
local terms energy: -144.256196
where:
bonds (distance) C4'-P energy: -12.501
bonds (distance) P-C4' energy: -28.747
flat angles C4'-P-C4' energy: -29.755
flat angles P-C4'-P energy: -26.591
tors. eta vs tors. theta energy: -46.663
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 257
Temperature: 1.100000
Total energy: -516.276600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.276600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.470446 (E_RNA)
where:
Base-Base interactions energy: -367.454
where: short stacking energy: -147.776
Base-Backbone interact. energy: -0.003
local terms energy: -149.012890
where:
bonds (distance) C4'-P energy: -25.639
bonds (distance) P-C4' energy: -29.267
flat angles C4'-P-C4' energy: -30.647
flat angles P-C4'-P energy: -16.244
tors. eta vs tors. theta energy: -47.216
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 257
Temperature: 1.150000
Total energy: -514.806309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.806309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.097686 (E_RNA)
where:
Base-Base interactions energy: -372.431
where: short stacking energy: -145.058
Base-Backbone interact. energy: -0.038
local terms energy: -142.628649
where:
bonds (distance) C4'-P energy: -25.784
bonds (distance) P-C4' energy: -27.039
flat angles C4'-P-C4' energy: -26.811
flat angles P-C4'-P energy: -16.964
tors. eta vs tors. theta energy: -46.031
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 257
Temperature: 1.200000
Total energy: -492.563645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.563645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.457728 (E_RNA)
where:
Base-Base interactions energy: -366.795
where: short stacking energy: -140.451
Base-Backbone interact. energy: -0.044
local terms energy: -126.619222
where:
bonds (distance) C4'-P energy: -24.927
bonds (distance) P-C4' energy: -18.581
flat angles C4'-P-C4' energy: -24.413
flat angles P-C4'-P energy: -14.460
tors. eta vs tors. theta energy: -44.239
Dist. restrs. and SS energy: 0.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 257
Temperature: 1.250000
Total energy: -485.127741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.127741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.319797 (E_RNA)
where:
Base-Base interactions energy: -352.878
where: short stacking energy: -126.879
Base-Backbone interact. energy: -0.136
local terms energy: -132.305660
where:
bonds (distance) C4'-P energy: -21.061
bonds (distance) P-C4' energy: -27.334
flat angles C4'-P-C4' energy: -22.676
flat angles P-C4'-P energy: -18.110
tors. eta vs tors. theta energy: -43.125
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 257
Temperature: 1.300000
Total energy: -430.323915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.323915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.099007 (E_RNA)
where:
Base-Base interactions energy: -313.940
where: short stacking energy: -118.301
Base-Backbone interact. energy: -0.302
local terms energy: -117.857126
where:
bonds (distance) C4'-P energy: -14.677
bonds (distance) P-C4' energy: -23.438
flat angles C4'-P-C4' energy: -28.136
flat angles P-C4'-P energy: -20.635
tors. eta vs tors. theta energy: -30.971
Dist. restrs. and SS energy: 1.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 257
Temperature: 1.350000
Total energy: -376.799464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.799464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.688737 (E_RNA)
where:
Base-Base interactions energy: -268.657
where: short stacking energy: -93.265
Base-Backbone interact. energy: -0.056
local terms energy: -114.976588
where:
bonds (distance) C4'-P energy: -18.177
bonds (distance) P-C4' energy: -24.260
flat angles C4'-P-C4' energy: -21.537
flat angles P-C4'-P energy: -20.054
tors. eta vs tors. theta energy: -30.948
Dist. restrs. and SS energy: 6.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 258
Temperature: 0.900000
Total energy: -546.351047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.351047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.016034 (E_RNA)
where:
Base-Base interactions energy: -385.564
where: short stacking energy: -151.635
Base-Backbone interact. energy: -0.002
local terms energy: -161.450082
where:
bonds (distance) C4'-P energy: -25.577
bonds (distance) P-C4' energy: -32.504
flat angles C4'-P-C4' energy: -30.662
flat angles P-C4'-P energy: -27.061
tors. eta vs tors. theta energy: -45.647
Dist. restrs. and SS energy: 0.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 258
Temperature: 0.950000
Total energy: -544.389480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.389480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.708390 (E_RNA)
where:
Base-Base interactions energy: -381.552
where: short stacking energy: -144.991
Base-Backbone interact. energy: -0.005
local terms energy: -164.445165
where:
bonds (distance) C4'-P energy: -27.469
bonds (distance) P-C4' energy: -25.485
flat angles C4'-P-C4' energy: -35.404
flat angles P-C4'-P energy: -28.596
tors. eta vs tors. theta energy: -47.491
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.294 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 258
Temperature: 1.000000
Total energy: -532.484684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.484684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.821170 (E_RNA)
where:
Base-Base interactions energy: -379.553
where: short stacking energy: -149.237
Base-Backbone interact. energy: -0.217
local terms energy: -153.051090
where:
bonds (distance) C4'-P energy: -26.128
bonds (distance) P-C4' energy: -28.683
flat angles C4'-P-C4' energy: -34.409
flat angles P-C4'-P energy: -17.527
tors. eta vs tors. theta energy: -46.304
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 258
Temperature: 1.050000
Total energy: -539.170470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.170470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.452209 (E_RNA)
where:
Base-Base interactions energy: -386.410
where: short stacking energy: -155.761
Base-Backbone interact. energy: -0.002
local terms energy: -153.040407
where:
bonds (distance) C4'-P energy: -27.537
bonds (distance) P-C4' energy: -26.010
flat angles C4'-P-C4' energy: -27.314
flat angles P-C4'-P energy: -22.394
tors. eta vs tors. theta energy: -49.787
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 258
Temperature: 1.100000
Total energy: -527.992032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.992032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.318068 (E_RNA)
where:
Base-Base interactions energy: -372.224
where: short stacking energy: -146.420
Base-Backbone interact. energy: -0.010
local terms energy: -157.084710
where:
bonds (distance) C4'-P energy: -30.238
bonds (distance) P-C4' energy: -28.933
flat angles C4'-P-C4' energy: -26.402
flat angles P-C4'-P energy: -23.923
tors. eta vs tors. theta energy: -47.588
Dist. restrs. and SS energy: 1.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 258
Temperature: 1.150000
Total energy: -510.093449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.093449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.574346 (E_RNA)
where:
Base-Base interactions energy: -372.364
where: short stacking energy: -145.978
Base-Backbone interact. energy: -0.043
local terms energy: -138.270428
where:
bonds (distance) C4'-P energy: -24.715
bonds (distance) P-C4' energy: -22.710
flat angles C4'-P-C4' energy: -25.286
flat angles P-C4'-P energy: -21.544
tors. eta vs tors. theta energy: -44.015
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 258
Temperature: 1.200000
Total energy: -499.655534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.655534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.372138 (E_RNA)
where:
Base-Base interactions energy: -364.398
where: short stacking energy: -139.024
Base-Backbone interact. energy: -0.090
local terms energy: -135.883651
where:
bonds (distance) C4'-P energy: -19.318
bonds (distance) P-C4' energy: -29.420
flat angles C4'-P-C4' energy: -28.434
flat angles P-C4'-P energy: -13.449
tors. eta vs tors. theta energy: -45.263
Dist. restrs. and SS energy: 0.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 258
Temperature: 1.250000
Total energy: -480.667618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.667618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.735273 (E_RNA)
where:
Base-Base interactions energy: -341.944
where: short stacking energy: -132.762
Base-Backbone interact. energy: -0.001
local terms energy: -138.790314
where:
bonds (distance) C4'-P energy: -22.145
bonds (distance) P-C4' energy: -24.361
flat angles C4'-P-C4' energy: -27.508
flat angles P-C4'-P energy: -19.502
tors. eta vs tors. theta energy: -45.274
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 258
Temperature: 1.300000
Total energy: -423.953070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.953070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.783020 (E_RNA)
where:
Base-Base interactions energy: -294.434
where: short stacking energy: -109.413
Base-Backbone interact. energy: -0.747
local terms energy: -131.602054
where:
bonds (distance) C4'-P energy: -30.362
bonds (distance) P-C4' energy: -27.339
flat angles C4'-P-C4' energy: -25.123
flat angles P-C4'-P energy: -17.367
tors. eta vs tors. theta energy: -31.411
Dist. restrs. and SS energy: 2.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 258
Temperature: 1.350000
Total energy: -377.749909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.749909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.625727 (E_RNA)
where:
Base-Base interactions energy: -279.453
where: short stacking energy: -102.201
Base-Backbone interact. energy: 1.400
local terms energy: -103.572698
where:
bonds (distance) C4'-P energy: -14.736
bonds (distance) P-C4' energy: -17.332
flat angles C4'-P-C4' energy: -23.584
flat angles P-C4'-P energy: -17.523
tors. eta vs tors. theta energy: -30.397
Dist. restrs. and SS energy: 3.876 (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: 6
=====================================
Write number: 259
Temperature: 0.900000
Total energy: -550.952779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.952779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.225010 (E_RNA)
where:
Base-Base interactions energy: -382.533
where: short stacking energy: -148.293
Base-Backbone interact. energy: -0.002
local terms energy: -168.690796
where:
bonds (distance) C4'-P energy: -34.221
bonds (distance) P-C4' energy: -27.915
flat angles C4'-P-C4' energy: -31.614
flat angles P-C4'-P energy: -23.998
tors. eta vs tors. theta energy: -50.943
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 259
Temperature: 0.950000
Total energy: -526.895675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.895675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.395833 (E_RNA)
where:
Base-Base interactions energy: -375.314
where: short stacking energy: -146.444
Base-Backbone interact. energy: -0.110
local terms energy: -151.971837
where:
bonds (distance) C4'-P energy: -21.300
bonds (distance) P-C4' energy: -29.059
flat angles C4'-P-C4' energy: -30.280
flat angles P-C4'-P energy: -25.073
tors. eta vs tors. theta energy: -46.259
Dist. restrs. and SS energy: 0.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 259
Temperature: 1.000000
Total energy: -531.007792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.007792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.505456 (E_RNA)
where:
Base-Base interactions energy: -375.600
where: short stacking energy: -148.086
Base-Backbone interact. energy: -0.021
local terms energy: -156.123527
where:
bonds (distance) C4'-P energy: -27.897
bonds (distance) P-C4' energy: -28.113
flat angles C4'-P-C4' energy: -33.010
flat angles P-C4'-P energy: -20.526
tors. eta vs tors. theta energy: -46.578
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 259
Temperature: 1.050000
Total energy: -515.736621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.736621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.782612 (E_RNA)
where:
Base-Base interactions energy: -362.998
where: short stacking energy: -133.850
Base-Backbone interact. energy: -0.005
local terms energy: -153.325252
where:
bonds (distance) C4'-P energy: -28.126
bonds (distance) P-C4' energy: -24.180
flat angles C4'-P-C4' energy: -30.224
flat angles P-C4'-P energy: -23.303
tors. eta vs tors. theta energy: -47.492
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 259
Temperature: 1.100000
Total energy: -521.478406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.478406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.315178 (E_RNA)
where:
Base-Base interactions energy: -374.801
where: short stacking energy: -150.027
Base-Backbone interact. energy: -0.261
local terms energy: -147.383537
where:
bonds (distance) C4'-P energy: -27.932
bonds (distance) P-C4' energy: -25.797
flat angles C4'-P-C4' energy: -27.117
flat angles P-C4'-P energy: -20.828
tors. eta vs tors. theta energy: -45.710
Dist. restrs. and SS energy: 0.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 259
Temperature: 1.150000
Total energy: -500.060258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.060258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.394469 (E_RNA)
where:
Base-Base interactions energy: -361.060
where: short stacking energy: -146.068
Base-Backbone interact. energy: -0.184
local terms energy: -139.150045
where:
bonds (distance) C4'-P energy: -25.221
bonds (distance) P-C4' energy: -23.385
flat angles C4'-P-C4' energy: -26.661
flat angles P-C4'-P energy: -16.472
tors. eta vs tors. theta energy: -47.411
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 259
Temperature: 1.200000
Total energy: -499.953129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.953129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.770190 (E_RNA)
where:
Base-Base interactions energy: -361.385
where: short stacking energy: -144.045
Base-Backbone interact. energy: -0.041
local terms energy: -140.285128
where:
bonds (distance) C4'-P energy: -22.123
bonds (distance) P-C4' energy: -24.425
flat angles C4'-P-C4' energy: -28.258
flat angles P-C4'-P energy: -20.059
tors. eta vs tors. theta energy: -45.420
Dist. restrs. and SS energy: 0.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 259
Temperature: 1.250000
Total energy: -496.991477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.991477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.528240 (E_RNA)
where:
Base-Base interactions energy: -368.188
where: short stacking energy: -140.324
Base-Backbone interact. energy: -0.005
local terms energy: -133.543485
where:
bonds (distance) C4'-P energy: -25.750
bonds (distance) P-C4' energy: -20.097
flat angles C4'-P-C4' energy: -24.832
flat angles P-C4'-P energy: -19.654
tors. eta vs tors. theta energy: -43.210
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.208 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 259
Temperature: 1.300000
Total energy: -418.002994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.002994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.273791 (E_RNA)
where:
Base-Base interactions energy: -302.996
where: short stacking energy: -114.207
Base-Backbone interact. energy: 1.117
local terms energy: -119.394238
where:
bonds (distance) C4'-P energy: -16.496
bonds (distance) P-C4' energy: -25.067
flat angles C4'-P-C4' energy: -28.139
flat angles P-C4'-P energy: -16.982
tors. eta vs tors. theta energy: -32.710
Dist. restrs. and SS energy: 3.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 259
Temperature: 1.350000
Total energy: -370.828377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.828377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.905059 (E_RNA)
where:
Base-Base interactions energy: -280.951
where: short stacking energy: -106.025
Base-Backbone interact. energy: -0.242
local terms energy: -102.711719
where:
bonds (distance) C4'-P energy: -22.045
bonds (distance) P-C4' energy: -17.476
flat angles C4'-P-C4' energy: -20.690
flat angles P-C4'-P energy: -9.942
tors. eta vs tors. theta energy: -32.559
Dist. restrs. and SS energy: 13.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 260
Temperature: 0.900000
Total energy: -551.943625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.943625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.259725 (E_RNA)
where:
Base-Base interactions energy: -386.924
where: short stacking energy: -153.181
Base-Backbone interact. energy: -0.004
local terms energy: -165.905006
where:
bonds (distance) C4'-P energy: -22.760
bonds (distance) P-C4' energy: -32.549
flat angles C4'-P-C4' energy: -34.525
flat angles P-C4'-P energy: -25.850
tors. eta vs tors. theta energy: -50.221
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 260
Temperature: 0.950000
Total energy: -545.367876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.367876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.972244 (E_RNA)
where:
Base-Base interactions energy: -392.015
where: short stacking energy: -155.458
Base-Backbone interact. energy: -0.001
local terms energy: -154.236590
where:
bonds (distance) C4'-P energy: -26.248
bonds (distance) P-C4' energy: -22.461
flat angles C4'-P-C4' energy: -33.269
flat angles P-C4'-P energy: -24.366
tors. eta vs tors. theta energy: -47.892
Dist. restrs. and SS energy: 0.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 260
Temperature: 1.000000
Total energy: -520.058298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.058298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.780646 (E_RNA)
where:
Base-Base interactions energy: -366.511
where: short stacking energy: -147.971
Base-Backbone interact. energy: -0.839
local terms energy: -153.430648
where:
bonds (distance) C4'-P energy: -27.421
bonds (distance) P-C4' energy: -28.497
flat angles C4'-P-C4' energy: -31.063
flat angles P-C4'-P energy: -25.423
tors. eta vs tors. theta energy: -41.025
Dist. restrs. and SS energy: 0.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 260
Temperature: 1.050000
Total energy: -514.999668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.999668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.106011 (E_RNA)
where:
Base-Base interactions energy: -367.012
where: short stacking energy: -140.919
Base-Backbone interact. energy: -0.172
local terms energy: -147.921772
where:
bonds (distance) C4'-P energy: -24.901
bonds (distance) P-C4' energy: -27.295
flat angles C4'-P-C4' energy: -33.343
flat angles P-C4'-P energy: -18.291
tors. eta vs tors. theta energy: -44.091
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 260
Temperature: 1.100000
Total energy: -519.603880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.603880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.916020 (E_RNA)
where:
Base-Base interactions energy: -381.013
where: short stacking energy: -152.136
Base-Backbone interact. energy: -0.002
local terms energy: -138.901583
where:
bonds (distance) C4'-P energy: -21.900
bonds (distance) P-C4' energy: -19.999
flat angles C4'-P-C4' energy: -31.042
flat angles P-C4'-P energy: -17.584
tors. eta vs tors. theta energy: -48.377
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 260
Temperature: 1.150000
Total energy: -515.666780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.666780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.042112 (E_RNA)
where:
Base-Base interactions energy: -368.800
where: short stacking energy: -143.886
Base-Backbone interact. energy: -0.001
local terms energy: -147.240830
where:
bonds (distance) C4'-P energy: -24.955
bonds (distance) P-C4' energy: -22.368
flat angles C4'-P-C4' energy: -29.830
flat angles P-C4'-P energy: -21.458
tors. eta vs tors. theta energy: -48.631
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 260
Temperature: 1.200000
Total energy: -496.088689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.088689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.347018 (E_RNA)
where:
Base-Base interactions energy: -349.210
where: short stacking energy: -137.073
Base-Backbone interact. energy: -0.006
local terms energy: -147.283472
where:
bonds (distance) C4'-P energy: -25.448
bonds (distance) P-C4' energy: -26.218
flat angles C4'-P-C4' energy: -29.141
flat angles P-C4'-P energy: -23.470
tors. eta vs tors. theta energy: -43.007
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 260
Temperature: 1.250000
Total energy: -501.595497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.595497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.608658 (E_RNA)
where:
Base-Base interactions energy: -359.213
where: short stacking energy: -147.239
Base-Backbone interact. energy: -0.001
local terms energy: -143.878788
where:
bonds (distance) C4'-P energy: -23.275
bonds (distance) P-C4' energy: -26.379
flat angles C4'-P-C4' energy: -26.702
flat angles P-C4'-P energy: -20.053
tors. eta vs tors. theta energy: -47.470
Dist. restrs. and SS energy: 1.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 260
Temperature: 1.300000
Total energy: -411.016380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.016380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.013807 (E_RNA)
where:
Base-Base interactions energy: -290.716
where: short stacking energy: -96.426
Base-Backbone interact. energy: -0.071
local terms energy: -122.226129
where:
bonds (distance) C4'-P energy: -26.378
bonds (distance) P-C4' energy: -26.383
flat angles C4'-P-C4' energy: -27.444
flat angles P-C4'-P energy: -13.333
tors. eta vs tors. theta energy: -28.688
Dist. restrs. and SS energy: 1.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 260
Temperature: 1.350000
Total energy: -366.152231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.152231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.823913 (E_RNA)
where:
Base-Base interactions energy: -263.959
where: short stacking energy: -97.350
Base-Backbone interact. energy: 0.474
local terms energy: -112.338607
where:
bonds (distance) C4'-P energy: -17.924
bonds (distance) P-C4' energy: -23.419
flat angles C4'-P-C4' energy: -21.535
flat angles P-C4'-P energy: -16.539
tors. eta vs tors. theta energy: -32.922
Dist. restrs. and SS energy: 9.672 (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: 6
=====================================
Write number: 261
Temperature: 0.900000
Total energy: -551.519334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.519334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.903065 (E_RNA)
where:
Base-Base interactions energy: -376.795
where: short stacking energy: -152.632
Base-Backbone interact. energy: -0.000
local terms energy: -175.107844
where:
bonds (distance) C4'-P energy: -32.255
bonds (distance) P-C4' energy: -29.884
flat angles C4'-P-C4' energy: -34.317
flat angles P-C4'-P energy: -26.104
tors. eta vs tors. theta energy: -52.547
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 261
Temperature: 0.950000
Total energy: -537.782013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.782013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.702055 (E_RNA)
where:
Base-Base interactions energy: -377.120
where: short stacking energy: -152.423
Base-Backbone interact. energy: -0.007
local terms energy: -161.574586
where:
bonds (distance) C4'-P energy: -23.632
bonds (distance) P-C4' energy: -27.891
flat angles C4'-P-C4' energy: -35.371
flat angles P-C4'-P energy: -24.419
tors. eta vs tors. theta energy: -50.262
Dist. restrs. and SS energy: 0.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 261
Temperature: 1.000000
Total energy: -531.846353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.846353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.397308 (E_RNA)
where:
Base-Base interactions energy: -376.977
where: short stacking energy: -150.367
Base-Backbone interact. energy: -0.000
local terms energy: -156.675560
where:
bonds (distance) C4'-P energy: -25.358
bonds (distance) P-C4' energy: -26.521
flat angles C4'-P-C4' energy: -32.770
flat angles P-C4'-P energy: -22.508
tors. eta vs tors. theta energy: -49.519
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.256 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 261
Temperature: 1.050000
Total energy: -518.333432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.333432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.694582 (E_RNA)
where:
Base-Base interactions energy: -367.942
where: short stacking energy: -136.264
Base-Backbone interact. energy: -0.044
local terms energy: -151.532449
where:
bonds (distance) C4'-P energy: -20.580
bonds (distance) P-C4' energy: -26.331
flat angles C4'-P-C4' energy: -35.071
flat angles P-C4'-P energy: -22.445
tors. eta vs tors. theta energy: -47.104
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 261
Temperature: 1.100000
Total energy: -503.432856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.432856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.925811 (E_RNA)
where:
Base-Base interactions energy: -350.387
where: short stacking energy: -139.263
Base-Backbone interact. energy: -0.023
local terms energy: -153.516798
where:
bonds (distance) C4'-P energy: -34.514
bonds (distance) P-C4' energy: -25.282
flat angles C4'-P-C4' energy: -32.546
flat angles P-C4'-P energy: -17.503
tors. eta vs tors. theta energy: -43.672
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 261
Temperature: 1.150000
Total energy: -514.224104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.224104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.358530 (E_RNA)
where:
Base-Base interactions energy: -362.741
where: short stacking energy: -145.483
Base-Backbone interact. energy: -0.002
local terms energy: -152.831080
where:
bonds (distance) C4'-P energy: -22.553
bonds (distance) P-C4' energy: -26.310
flat angles C4'-P-C4' energy: -31.577
flat angles P-C4'-P energy: -23.858
tors. eta vs tors. theta energy: -48.533
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.216 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 261
Temperature: 1.200000
Total energy: -505.446256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.446256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.182175 (E_RNA)
where:
Base-Base interactions energy: -366.918
where: short stacking energy: -142.513
Base-Backbone interact. energy: -0.051
local terms energy: -139.389815
where:
bonds (distance) C4'-P energy: -22.546
bonds (distance) P-C4' energy: -22.910
flat angles C4'-P-C4' energy: -27.145
flat angles P-C4'-P energy: -20.646
tors. eta vs tors. theta energy: -46.144
Dist. restrs. and SS energy: 0.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 261
Temperature: 1.250000
Total energy: -406.101928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.101928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.161876 (E_RNA)
where:
Base-Base interactions energy: -283.106
where: short stacking energy: -97.680
Base-Backbone interact. energy: 1.306
local terms energy: -128.684941
where:
bonds (distance) C4'-P energy: -24.104
bonds (distance) P-C4' energy: -25.925
flat angles C4'-P-C4' energy: -28.879
flat angles P-C4'-P energy: -21.691
tors. eta vs tors. theta energy: -28.086
Dist. restrs. and SS energy: 3.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.323 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 261
Temperature: 1.300000
Total energy: -487.350981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.350981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.887239 (E_RNA)
where:
Base-Base interactions energy: -348.431
where: short stacking energy: -133.553
Base-Backbone interact. energy: -0.355
local terms energy: -140.796698
where:
bonds (distance) C4'-P energy: -11.036
bonds (distance) P-C4' energy: -27.412
flat angles C4'-P-C4' energy: -30.596
flat angles P-C4'-P energy: -24.936
tors. eta vs tors. theta energy: -46.817
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.695 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 261
Temperature: 1.350000
Total energy: -412.062399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.062399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.209812 (E_RNA)
where:
Base-Base interactions energy: -301.416
where: short stacking energy: -108.402
Base-Backbone interact. energy: -0.277
local terms energy: -115.516421
where:
bonds (distance) C4'-P energy: -16.148
bonds (distance) P-C4' energy: -23.003
flat angles C4'-P-C4' energy: -25.752
flat angles P-C4'-P energy: -13.261
tors. eta vs tors. theta energy: -37.352
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: 1, replica: 4
=====================================
Write number: 262
Temperature: 0.900000
Total energy: -545.480307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.480307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.860025 (E_RNA)
where:
Base-Base interactions energy: -391.274
where: short stacking energy: -157.291
Base-Backbone interact. energy: -0.005
local terms energy: -154.581258
where:
bonds (distance) C4'-P energy: -26.802
bonds (distance) P-C4' energy: -24.440
flat angles C4'-P-C4' energy: -30.322
flat angles P-C4'-P energy: -24.223
tors. eta vs tors. theta energy: -48.795
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 262
Temperature: 0.950000
Total energy: -545.340824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.340824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.528316 (E_RNA)
where:
Base-Base interactions energy: -386.745
where: short stacking energy: -152.261
Base-Backbone interact. energy: -0.004
local terms energy: -159.185680
where:
bonds (distance) C4'-P energy: -26.326
bonds (distance) P-C4' energy: -31.572
flat angles C4'-P-C4' energy: -31.345
flat angles P-C4'-P energy: -21.443
tors. eta vs tors. theta energy: -48.500
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 262
Temperature: 1.000000
Total energy: -526.202320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.202320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.601313 (E_RNA)
where:
Base-Base interactions energy: -367.950
where: short stacking energy: -144.245
Base-Backbone interact. energy: -0.022
local terms energy: -158.628746
where:
bonds (distance) C4'-P energy: -33.062
bonds (distance) P-C4' energy: -26.141
flat angles C4'-P-C4' energy: -31.665
flat angles P-C4'-P energy: -24.817
tors. eta vs tors. theta energy: -42.943
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 262
Temperature: 1.050000
Total energy: -523.924850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.924850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.114781 (E_RNA)
where:
Base-Base interactions energy: -380.366
where: short stacking energy: -149.870
Base-Backbone interact. energy: -0.009
local terms energy: -144.871464
where:
bonds (distance) C4'-P energy: -22.865
bonds (distance) P-C4' energy: -24.146
flat angles C4'-P-C4' energy: -29.042
flat angles P-C4'-P energy: -23.359
tors. eta vs tors. theta energy: -45.460
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.132 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 262
Temperature: 1.100000
Total energy: -511.880245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.880245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.771231 (E_RNA)
where:
Base-Base interactions energy: -351.474
where: short stacking energy: -142.841
Base-Backbone interact. energy: -0.487
local terms energy: -161.623048
where:
bonds (distance) C4'-P energy: -27.970
bonds (distance) P-C4' energy: -29.305
flat angles C4'-P-C4' energy: -34.171
flat angles P-C4'-P energy: -23.261
tors. eta vs tors. theta energy: -46.917
Dist. restrs. and SS energy: 0.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 262
Temperature: 1.150000
Total energy: -500.003423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.003423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.218783 (E_RNA)
where:
Base-Base interactions energy: -364.784
where: short stacking energy: -141.547
Base-Backbone interact. energy: -0.303
local terms energy: -135.131693
where:
bonds (distance) C4'-P energy: -21.671
bonds (distance) P-C4' energy: -27.956
flat angles C4'-P-C4' energy: -28.727
flat angles P-C4'-P energy: -14.537
tors. eta vs tors. theta energy: -42.241
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 262
Temperature: 1.200000
Total energy: -491.944001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.944001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.995838 (E_RNA)
where:
Base-Base interactions energy: -357.842
where: short stacking energy: -135.559
Base-Backbone interact. energy: -0.285
local terms energy: -134.868627
where:
bonds (distance) C4'-P energy: -22.714
bonds (distance) P-C4' energy: -19.658
flat angles C4'-P-C4' energy: -24.454
flat angles P-C4'-P energy: -23.779
tors. eta vs tors. theta energy: -44.263
Dist. restrs. and SS energy: 1.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 262
Temperature: 1.250000
Total energy: -432.656742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.656742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.373363 (E_RNA)
where:
Base-Base interactions energy: -298.739
where: short stacking energy: -113.931
Base-Backbone interact. energy: -0.579
local terms energy: -135.055381
where:
bonds (distance) C4'-P energy: -22.671
bonds (distance) P-C4' energy: -28.818
flat angles C4'-P-C4' energy: -28.557
flat angles P-C4'-P energy: -22.861
tors. eta vs tors. theta energy: -32.147
Dist. restrs. and SS energy: 1.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 262
Temperature: 1.300000
Total energy: -480.835426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.835426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.001391 (E_RNA)
where:
Base-Base interactions energy: -335.218
where: short stacking energy: -132.956
Base-Backbone interact. energy: -0.281
local terms energy: -146.503358
where:
bonds (distance) C4'-P energy: -27.687
bonds (distance) P-C4' energy: -23.439
flat angles C4'-P-C4' energy: -27.772
flat angles P-C4'-P energy: -21.406
tors. eta vs tors. theta energy: -46.199
Dist. restrs. and SS energy: 1.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 262
Temperature: 1.350000
Total energy: -401.966222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.966222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.412292 (E_RNA)
where:
Base-Base interactions energy: -288.483
where: short stacking energy: -106.773
Base-Backbone interact. energy: -1.048
local terms energy: -117.881002
where:
bonds (distance) C4'-P energy: -21.988
bonds (distance) P-C4' energy: -21.352
flat angles C4'-P-C4' energy: -22.155
flat angles P-C4'-P energy: -21.060
tors. eta vs tors. theta energy: -31.327
Dist. restrs. and SS energy: 5.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 263
Temperature: 0.900000
Total energy: -550.383943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.383943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.460537 (E_RNA)
where:
Base-Base interactions energy: -392.645
where: short stacking energy: -154.152
Base-Backbone interact. energy: -0.083
local terms energy: -157.732133
where:
bonds (distance) C4'-P energy: -25.954
bonds (distance) P-C4' energy: -28.194
flat angles C4'-P-C4' energy: -29.759
flat angles P-C4'-P energy: -22.510
tors. eta vs tors. theta energy: -51.315
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 263
Temperature: 0.950000
Total energy: -540.059379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.059379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.580072 (E_RNA)
where:
Base-Base interactions energy: -379.105
where: short stacking energy: -145.106
Base-Backbone interact. energy: -0.012
local terms energy: -161.462648
where:
bonds (distance) C4'-P energy: -25.602
bonds (distance) P-C4' energy: -28.771
flat angles C4'-P-C4' energy: -31.398
flat angles P-C4'-P energy: -28.144
tors. eta vs tors. theta energy: -47.548
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: 3, replica: 6
=====================================
Write number: 263
Temperature: 1.000000
Total energy: -523.055322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.055322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.584527 (E_RNA)
where:
Base-Base interactions energy: -378.318
where: short stacking energy: -148.176
Base-Backbone interact. energy: -0.004
local terms energy: -145.263007
where:
bonds (distance) C4'-P energy: -25.875
bonds (distance) P-C4' energy: -22.961
flat angles C4'-P-C4' energy: -30.765
flat angles P-C4'-P energy: -15.506
tors. eta vs tors. theta energy: -50.156
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 263
Temperature: 1.050000
Total energy: -517.413829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.413829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.785356 (E_RNA)
where:
Base-Base interactions energy: -367.292
where: short stacking energy: -143.991
Base-Backbone interact. energy: -0.193
local terms energy: -150.300773
where:
bonds (distance) C4'-P energy: -30.986
bonds (distance) P-C4' energy: -23.519
flat angles C4'-P-C4' energy: -28.257
flat angles P-C4'-P energy: -19.224
tors. eta vs tors. theta energy: -48.315
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 263
Temperature: 1.100000
Total energy: -514.234334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.234334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.489324 (E_RNA)
where:
Base-Base interactions energy: -374.038
where: short stacking energy: -143.903
Base-Backbone interact. energy: -0.003
local terms energy: -140.557556
where:
bonds (distance) C4'-P energy: -20.745
bonds (distance) P-C4' energy: -23.967
flat angles C4'-P-C4' energy: -26.826
flat angles P-C4'-P energy: -21.985
tors. eta vs tors. theta energy: -47.035
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 263
Temperature: 1.150000
Total energy: -507.287427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.287427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.035507 (E_RNA)
where:
Base-Base interactions energy: -364.378
where: short stacking energy: -148.394
Base-Backbone interact. energy: -0.003
local terms energy: -143.654395
where:
bonds (distance) C4'-P energy: -24.015
bonds (distance) P-C4' energy: -23.733
flat angles C4'-P-C4' energy: -29.050
flat angles P-C4'-P energy: -19.403
tors. eta vs tors. theta energy: -47.454
Dist. restrs. and SS energy: 0.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 263
Temperature: 1.200000
Total energy: -472.594500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.594500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.861151 (E_RNA)
where:
Base-Base interactions energy: -335.238
where: short stacking energy: -127.481
Base-Backbone interact. energy: -0.001
local terms energy: -137.621553
where:
bonds (distance) C4'-P energy: -25.137
bonds (distance) P-C4' energy: -21.994
flat angles C4'-P-C4' energy: -28.434
flat angles P-C4'-P energy: -18.920
tors. eta vs tors. theta energy: -43.136
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 263
Temperature: 1.250000
Total energy: -479.698979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.698979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.429075 (E_RNA)
where:
Base-Base interactions energy: -336.822
where: short stacking energy: -128.025
Base-Backbone interact. energy: -0.006
local terms energy: -144.284897
where:
bonds (distance) C4'-P energy: -27.879
bonds (distance) P-C4' energy: -22.704
flat angles C4'-P-C4' energy: -29.350
flat angles P-C4'-P energy: -20.137
tors. eta vs tors. theta energy: -44.215
Dist. restrs. and SS energy: 0.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 263
Temperature: 1.300000
Total energy: -425.024308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.024308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.115618 (E_RNA)
where:
Base-Base interactions energy: -301.899
where: short stacking energy: -105.545
Base-Backbone interact. energy: -0.651
local terms energy: -126.173456
where:
bonds (distance) C4'-P energy: -17.699
bonds (distance) P-C4' energy: -27.902
flat angles C4'-P-C4' energy: -26.049
flat angles P-C4'-P energy: -18.085
tors. eta vs tors. theta energy: -36.439
Dist. restrs. and SS energy: 1.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.609 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 263
Temperature: 1.350000
Total energy: -408.323611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.323611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.754843 (E_RNA)
where:
Base-Base interactions energy: -298.133
where: short stacking energy: -105.113
Base-Backbone interact. energy: -0.889
local terms energy: -114.397953
where:
bonds (distance) C4'-P energy: -20.656
bonds (distance) P-C4' energy: -24.352
flat angles C4'-P-C4' energy: -21.596
flat angles P-C4'-P energy: -18.128
tors. eta vs tors. theta energy: -29.666
Dist. restrs. and SS energy: 3.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.665 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 264
Temperature: 0.900000
Total energy: -549.952691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.952691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.175879 (E_RNA)
where:
Base-Base interactions energy: -387.138
where: short stacking energy: -155.671
Base-Backbone interact. energy: -0.006
local terms energy: -163.736670
where:
bonds (distance) C4'-P energy: -27.095
bonds (distance) P-C4' energy: -29.787
flat angles C4'-P-C4' energy: -33.106
flat angles P-C4'-P energy: -25.387
tors. eta vs tors. theta energy: -48.361
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 264
Temperature: 0.950000
Total energy: -538.859131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.859131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.439312 (E_RNA)
where:
Base-Base interactions energy: -377.119
where: short stacking energy: -148.630
Base-Backbone interact. energy: -0.001
local terms energy: -162.318691
where:
bonds (distance) C4'-P energy: -27.716
bonds (distance) P-C4' energy: -29.987
flat angles C4'-P-C4' energy: -31.676
flat angles P-C4'-P energy: -23.565
tors. eta vs tors. theta energy: -49.374
Dist. restrs. and SS energy: 0.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 264
Temperature: 1.000000
Total energy: -533.478775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.478775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.516915 (E_RNA)
where:
Base-Base interactions energy: -374.822
where: short stacking energy: -149.623
Base-Backbone interact. energy: -0.171
local terms energy: -158.524537
where:
bonds (distance) C4'-P energy: -26.914
bonds (distance) P-C4' energy: -28.283
flat angles C4'-P-C4' energy: -29.509
flat angles P-C4'-P energy: -23.941
tors. eta vs tors. theta energy: -49.877
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 264
Temperature: 1.050000
Total energy: -526.498471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.498471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.923874 (E_RNA)
where:
Base-Base interactions energy: -370.538
where: short stacking energy: -144.374
Base-Backbone interact. energy: -0.009
local terms energy: -156.753370
where:
bonds (distance) C4'-P energy: -24.456
bonds (distance) P-C4' energy: -29.857
flat angles C4'-P-C4' energy: -30.109
flat angles P-C4'-P energy: -27.293
tors. eta vs tors. theta energy: -45.037
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 264
Temperature: 1.100000
Total energy: -507.610437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.610437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.875648 (E_RNA)
where:
Base-Base interactions energy: -358.431
where: short stacking energy: -144.947
Base-Backbone interact. energy: -0.136
local terms energy: -149.308029
where:
bonds (distance) C4'-P energy: -29.166
bonds (distance) P-C4' energy: -25.653
flat angles C4'-P-C4' energy: -33.731
flat angles P-C4'-P energy: -15.265
tors. eta vs tors. theta energy: -45.493
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 264
Temperature: 1.150000
Total energy: -513.157690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.157690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.385781 (E_RNA)
where:
Base-Base interactions energy: -370.095
where: short stacking energy: -141.594
Base-Backbone interact. energy: -0.213
local terms energy: -143.077459
where:
bonds (distance) C4'-P energy: -30.922
bonds (distance) P-C4' energy: -22.824
flat angles C4'-P-C4' energy: -27.935
flat angles P-C4'-P energy: -16.363
tors. eta vs tors. theta energy: -45.033
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 264
Temperature: 1.200000
Total energy: -488.766106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.766106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.209964 (E_RNA)
where:
Base-Base interactions energy: -354.848
where: short stacking energy: -135.837
Base-Backbone interact. energy: -0.082
local terms energy: -135.753622
where:
bonds (distance) C4'-P energy: -19.569
bonds (distance) P-C4' energy: -26.552
flat angles C4'-P-C4' energy: -26.524
flat angles P-C4'-P energy: -20.136
tors. eta vs tors. theta energy: -42.973
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.474 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 264
Temperature: 1.250000
Total energy: -460.498784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.498784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.082363 (E_RNA)
where:
Base-Base interactions energy: -333.253
where: short stacking energy: -127.600
Base-Backbone interact. energy: -0.044
local terms energy: -127.785003
where:
bonds (distance) C4'-P energy: -24.495
bonds (distance) P-C4' energy: -16.734
flat angles C4'-P-C4' energy: -31.536
flat angles P-C4'-P energy: -14.032
tors. eta vs tors. theta energy: -40.988
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 264
Temperature: 1.300000
Total energy: -401.151202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.151202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.203373 (E_RNA)
where:
Base-Base interactions energy: -302.246
where: short stacking energy: -112.624
Base-Backbone interact. energy: -0.804
local terms energy: -105.219168
where:
bonds (distance) C4'-P energy: -18.543
bonds (distance) P-C4' energy: -24.975
flat angles C4'-P-C4' energy: -17.262
flat angles P-C4'-P energy: -13.770
tors. eta vs tors. theta energy: -30.670
Dist. restrs. and SS energy: 5.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.066 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 264
Temperature: 1.350000
Total energy: -402.436535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.436535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.256581 (E_RNA)
where:
Base-Base interactions energy: -285.098
where: short stacking energy: -102.388
Base-Backbone interact. energy: -0.487
local terms energy: -119.754347
where:
bonds (distance) C4'-P energy: -21.494
bonds (distance) P-C4' energy: -29.154
flat angles C4'-P-C4' energy: -24.085
flat angles P-C4'-P energy: -16.455
tors. eta vs tors. theta energy: -28.566
Dist. restrs. and SS energy: 1.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.083 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 265
Temperature: 0.900000
Total energy: -551.256923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.256923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.720270 (E_RNA)
where:
Base-Base interactions energy: -381.101
where: short stacking energy: -148.932
Base-Backbone interact. energy: -0.004
local terms energy: -170.728782
where:
bonds (distance) C4'-P energy: -29.391
bonds (distance) P-C4' energy: -30.581
flat angles C4'-P-C4' energy: -33.584
flat angles P-C4'-P energy: -26.852
tors. eta vs tors. theta energy: -50.320
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 265
Temperature: 0.950000
Total energy: -536.507055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.507055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.951847 (E_RNA)
where:
Base-Base interactions energy: -378.684
where: short stacking energy: -155.004
Base-Backbone interact. energy: -0.052
local terms energy: -158.215810
where:
bonds (distance) C4'-P energy: -26.034
bonds (distance) P-C4' energy: -32.876
flat angles C4'-P-C4' energy: -28.257
flat angles P-C4'-P energy: -23.488
tors. eta vs tors. theta energy: -47.560
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 265
Temperature: 1.000000
Total energy: -539.296201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.296201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.457763 (E_RNA)
where:
Base-Base interactions energy: -374.991
where: short stacking energy: -145.371
Base-Backbone interact. energy: -0.001
local terms energy: -164.466021
where:
bonds (distance) C4'-P energy: -29.061
bonds (distance) P-C4' energy: -29.944
flat angles C4'-P-C4' energy: -34.230
flat angles P-C4'-P energy: -23.749
tors. eta vs tors. theta energy: -47.482
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 265
Temperature: 1.050000
Total energy: -522.472838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.472838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.602024 (E_RNA)
where:
Base-Base interactions energy: -377.213
where: short stacking energy: -147.867
Base-Backbone interact. energy: -0.174
local terms energy: -145.531840
where:
bonds (distance) C4'-P energy: -22.878
bonds (distance) P-C4' energy: -20.385
flat angles C4'-P-C4' energy: -31.158
flat angles P-C4'-P energy: -26.087
tors. eta vs tors. theta energy: -45.024
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 265
Temperature: 1.100000
Total energy: -523.287763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.287763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.182187 (E_RNA)
where:
Base-Base interactions energy: -378.200
where: short stacking energy: -148.918
Base-Backbone interact. energy: -0.010
local terms energy: -145.972495
where:
bonds (distance) C4'-P energy: -19.243
bonds (distance) P-C4' energy: -24.569
flat angles C4'-P-C4' energy: -29.909
flat angles P-C4'-P energy: -20.027
tors. eta vs tors. theta energy: -52.224
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: 5
=====================================
Write number: 265
Temperature: 1.150000
Total energy: -520.349363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.349363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.195986 (E_RNA)
where:
Base-Base interactions energy: -383.824
where: short stacking energy: -150.116
Base-Backbone interact. energy: -0.010
local terms energy: -137.362541
where:
bonds (distance) C4'-P energy: -26.894
bonds (distance) P-C4' energy: -19.373
flat angles C4'-P-C4' energy: -29.070
flat angles P-C4'-P energy: -13.709
tors. eta vs tors. theta energy: -48.317
Dist. restrs. and SS energy: 0.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 265
Temperature: 1.200000
Total energy: -502.837464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.837464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.660407 (E_RNA)
where:
Base-Base interactions energy: -363.375
where: short stacking energy: -139.393
Base-Backbone interact. energy: -0.047
local terms energy: -141.679969
where:
bonds (distance) C4'-P energy: -22.190
bonds (distance) P-C4' energy: -25.856
flat angles C4'-P-C4' energy: -26.088
flat angles P-C4'-P energy: -19.153
tors. eta vs tors. theta energy: -48.393
Dist. restrs. and SS energy: 1.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 265
Temperature: 1.250000
Total energy: -484.394596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.394596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.874016 (E_RNA)
where:
Base-Base interactions energy: -351.343
where: short stacking energy: -133.638
Base-Backbone interact. energy: -0.026
local terms energy: -133.505126
where:
bonds (distance) C4'-P energy: -21.305
bonds (distance) P-C4' energy: -27.597
flat angles C4'-P-C4' energy: -26.774
flat angles P-C4'-P energy: -16.398
tors. eta vs tors. theta energy: -41.432
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 265
Temperature: 1.300000
Total energy: -384.439245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.439245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.155595 (E_RNA)
where:
Base-Base interactions energy: -271.183
where: short stacking energy: -99.026
Base-Backbone interact. energy: -0.115
local terms energy: -123.799915
where:
bonds (distance) C4'-P energy: -27.898
bonds (distance) P-C4' energy: -24.715
flat angles C4'-P-C4' energy: -22.691
flat angles P-C4'-P energy: -13.405
tors. eta vs tors. theta energy: -35.092
Dist. restrs. and SS energy: 9.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.943 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 265
Temperature: 1.350000
Total energy: -412.336478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.336478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.903545 (E_RNA)
where:
Base-Base interactions energy: -303.950
where: short stacking energy: -115.887
Base-Backbone interact. energy: 3.521
local terms energy: -115.474425
where:
bonds (distance) C4'-P energy: -22.316
bonds (distance) P-C4' energy: -21.078
flat angles C4'-P-C4' energy: -25.382
flat angles P-C4'-P energy: -17.958
tors. eta vs tors. theta energy: -28.741
Dist. restrs. and SS energy: 3.567 (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: 9
=====================================
Write number: 266
Temperature: 0.900000
Total energy: -557.925133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.925133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.711456 (E_RNA)
where:
Base-Base interactions energy: -394.542
where: short stacking energy: -157.447
Base-Backbone interact. energy: -0.001
local terms energy: -164.169041
where:
bonds (distance) C4'-P energy: -25.849
bonds (distance) P-C4' energy: -28.177
flat angles C4'-P-C4' energy: -33.872
flat angles P-C4'-P energy: -26.619
tors. eta vs tors. theta energy: -49.652
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: 10
=====================================
Write number: 266
Temperature: 0.950000
Total energy: -539.912342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.912342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.332218 (E_RNA)
where:
Base-Base interactions energy: -379.841
where: short stacking energy: -152.833
Base-Backbone interact. energy: -0.048
local terms energy: -160.443739
where:
bonds (distance) C4'-P energy: -25.262
bonds (distance) P-C4' energy: -26.328
flat angles C4'-P-C4' energy: -32.101
flat angles P-C4'-P energy: -25.247
tors. eta vs tors. theta energy: -51.506
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 266
Temperature: 1.000000
Total energy: -538.281768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.281768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.342576 (E_RNA)
where:
Base-Base interactions energy: -383.766
where: short stacking energy: -151.361
Base-Backbone interact. energy: -0.004
local terms energy: -156.502504
where:
bonds (distance) C4'-P energy: -23.006
bonds (distance) P-C4' energy: -26.359
flat angles C4'-P-C4' energy: -32.651
flat angles P-C4'-P energy: -23.798
tors. eta vs tors. theta energy: -50.689
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.930 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 266
Temperature: 1.050000
Total energy: -513.245249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.245249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.846765 (E_RNA)
where:
Base-Base interactions energy: -364.041
where: short stacking energy: -139.730
Base-Backbone interact. energy: -0.018
local terms energy: -149.787230
where:
bonds (distance) C4'-P energy: -23.999
bonds (distance) P-C4' energy: -27.689
flat angles C4'-P-C4' energy: -28.722
flat angles P-C4'-P energy: -24.379
tors. eta vs tors. theta energy: -44.999
Dist. restrs. and SS energy: 0.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 266
Temperature: 1.100000
Total energy: -513.136321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.136321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.676256 (E_RNA)
where:
Base-Base interactions energy: -371.207
where: short stacking energy: -144.040
Base-Backbone interact. energy: -0.048
local terms energy: -142.837264
where:
bonds (distance) C4'-P energy: -24.628
bonds (distance) P-C4' energy: -19.845
flat angles C4'-P-C4' energy: -25.489
flat angles P-C4'-P energy: -26.113
tors. eta vs tors. theta energy: -46.762
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 266
Temperature: 1.150000
Total energy: -509.376523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.376523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.757480 (E_RNA)
where:
Base-Base interactions energy: -360.986
where: short stacking energy: -144.088
Base-Backbone interact. energy: -0.009
local terms energy: -149.762803
where:
bonds (distance) C4'-P energy: -26.570
bonds (distance) P-C4' energy: -20.398
flat angles C4'-P-C4' energy: -31.529
flat angles P-C4'-P energy: -23.656
tors. eta vs tors. theta energy: -47.610
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: 7, replica: 8
=====================================
Write number: 266
Temperature: 1.200000
Total energy: -494.030399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.030399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.732355 (E_RNA)
where:
Base-Base interactions energy: -348.631
where: short stacking energy: -135.596
Base-Backbone interact. energy: -0.157
local terms energy: -145.944643
where:
bonds (distance) C4'-P energy: -22.468
bonds (distance) P-C4' energy: -26.255
flat angles C4'-P-C4' energy: -27.825
flat angles P-C4'-P energy: -25.763
tors. eta vs tors. theta energy: -43.634
Dist. restrs. and SS energy: 0.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 266
Temperature: 1.250000
Total energy: -480.023363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.023363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.147420 (E_RNA)
where:
Base-Base interactions energy: -346.613
where: short stacking energy: -129.995
Base-Backbone interact. energy: -0.001
local terms energy: -133.533347
where:
bonds (distance) C4'-P energy: -21.645
bonds (distance) P-C4' energy: -24.989
flat angles C4'-P-C4' energy: -27.081
flat angles P-C4'-P energy: -18.632
tors. eta vs tors. theta energy: -41.186
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 266
Temperature: 1.300000
Total energy: -416.748833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.748833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.038368 (E_RNA)
where:
Base-Base interactions energy: -297.876
where: short stacking energy: -104.593
Base-Backbone interact. energy: -0.477
local terms energy: -121.685690
where:
bonds (distance) C4'-P energy: -20.953
bonds (distance) P-C4' energy: -21.532
flat angles C4'-P-C4' energy: -27.216
flat angles P-C4'-P energy: -22.788
tors. eta vs tors. theta energy: -29.196
Dist. restrs. and SS energy: 3.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 266
Temperature: 1.350000
Total energy: -404.707435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.707435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.125453 (E_RNA)
where:
Base-Base interactions energy: -314.998
where: short stacking energy: -103.030
Base-Backbone interact. energy: -0.104
local terms energy: -90.022545
where:
bonds (distance) C4'-P energy: -23.764
bonds (distance) P-C4' energy: -11.249
flat angles C4'-P-C4' energy: -15.773
flat angles P-C4'-P energy: -6.606
tors. eta vs tors. theta energy: -32.630
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 267
Temperature: 0.900000
Total energy: -544.007370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.007370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.656336 (E_RNA)
where:
Base-Base interactions energy: -385.591
where: short stacking energy: -149.227
Base-Backbone interact. energy: -0.010
local terms energy: -159.055463
where:
bonds (distance) C4'-P energy: -30.296
bonds (distance) P-C4' energy: -28.729
flat angles C4'-P-C4' energy: -28.129
flat angles P-C4'-P energy: -23.492
tors. eta vs tors. theta energy: -48.410
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: 2, replica: 6
=====================================
Write number: 267
Temperature: 0.950000
Total energy: -543.346147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.346147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.762331 (E_RNA)
where:
Base-Base interactions energy: -383.202
where: short stacking energy: -148.159
Base-Backbone interact. energy: 2.372
local terms energy: -163.125535
where:
bonds (distance) C4'-P energy: -23.349
bonds (distance) P-C4' energy: -29.540
flat angles C4'-P-C4' energy: -35.972
flat angles P-C4'-P energy: -23.735
tors. eta vs tors. theta energy: -50.531
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 267
Temperature: 1.000000
Total energy: -538.582189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.582189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.936137 (E_RNA)
where:
Base-Base interactions energy: -386.383
where: short stacking energy: -149.118
Base-Backbone interact. energy: -0.015
local terms energy: -152.537707
where:
bonds (distance) C4'-P energy: -27.729
bonds (distance) P-C4' energy: -23.911
flat angles C4'-P-C4' energy: -30.103
flat angles P-C4'-P energy: -20.760
tors. eta vs tors. theta energy: -50.036
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 267
Temperature: 1.050000
Total energy: -519.141132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.141132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.371451 (E_RNA)
where:
Base-Base interactions energy: -367.830
where: short stacking energy: -145.256
Base-Backbone interact. energy: -0.020
local terms energy: -151.521714
where:
bonds (distance) C4'-P energy: -26.266
bonds (distance) P-C4' energy: -22.556
flat angles C4'-P-C4' energy: -30.979
flat angles P-C4'-P energy: -24.478
tors. eta vs tors. theta energy: -47.242
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: 5, replica: 4
=====================================
Write number: 267
Temperature: 1.100000
Total energy: -518.089848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.089848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.306418 (E_RNA)
where:
Base-Base interactions energy: -374.970
where: short stacking energy: -148.654
Base-Backbone interact. energy: -0.401
local terms energy: -142.935537
where:
bonds (distance) C4'-P energy: -22.755
bonds (distance) P-C4' energy: -23.700
flat angles C4'-P-C4' energy: -30.354
flat angles P-C4'-P energy: -20.558
tors. eta vs tors. theta energy: -45.569
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 267
Temperature: 1.150000
Total energy: -507.175790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.175790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.648522 (E_RNA)
where:
Base-Base interactions energy: -365.608
where: short stacking energy: -139.215
Base-Backbone interact. energy: -0.038
local terms energy: -142.002009
where:
bonds (distance) C4'-P energy: -21.639
bonds (distance) P-C4' energy: -27.374
flat angles C4'-P-C4' energy: -28.505
flat angles P-C4'-P energy: -21.822
tors. eta vs tors. theta energy: -42.662
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 267
Temperature: 1.200000
Total energy: -496.795580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.795580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.149369 (E_RNA)
where:
Base-Base interactions energy: -359.884
where: short stacking energy: -135.980
Base-Backbone interact. energy: -0.001
local terms energy: -139.079341
where:
bonds (distance) C4'-P energy: -18.123
bonds (distance) P-C4' energy: -23.857
flat angles C4'-P-C4' energy: -30.527
flat angles P-C4'-P energy: -19.995
tors. eta vs tors. theta energy: -46.577
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.815 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 267
Temperature: 1.250000
Total energy: -494.900244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.900244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.269029 (E_RNA)
where:
Base-Base interactions energy: -351.060
where: short stacking energy: -135.453
Base-Backbone interact. energy: -0.043
local terms energy: -144.459054
where:
bonds (distance) C4'-P energy: -28.624
bonds (distance) P-C4' energy: -21.457
flat angles C4'-P-C4' energy: -26.147
flat angles P-C4'-P energy: -21.158
tors. eta vs tors. theta energy: -47.072
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 267
Temperature: 1.300000
Total energy: -409.175763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.175763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.331059 (E_RNA)
where:
Base-Base interactions energy: -289.849
where: short stacking energy: -111.133
Base-Backbone interact. energy: -0.431
local terms energy: -124.050757
where:
bonds (distance) C4'-P energy: -19.635
bonds (distance) P-C4' energy: -25.018
flat angles C4'-P-C4' energy: -28.680
flat angles P-C4'-P energy: -20.246
tors. eta vs tors. theta energy: -30.472
Dist. restrs. and SS energy: 5.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 267
Temperature: 1.350000
Total energy: -416.914468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.914468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.815309 (E_RNA)
where:
Base-Base interactions energy: -301.955
where: short stacking energy: -114.316
Base-Backbone interact. energy: -0.367
local terms energy: -115.494277
where:
bonds (distance) C4'-P energy: -26.674
bonds (distance) P-C4' energy: -22.603
flat angles C4'-P-C4' energy: -18.596
flat angles P-C4'-P energy: -13.916
tors. eta vs tors. theta energy: -33.705
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: 1, replica: 6
=====================================
Write number: 268
Temperature: 0.900000
Total energy: -555.020058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.020058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.203259 (E_RNA)
where:
Base-Base interactions energy: -392.868
where: short stacking energy: -151.078
Base-Backbone interact. energy: -0.004
local terms energy: -162.823835
where:
bonds (distance) C4'-P energy: -24.522
bonds (distance) P-C4' energy: -31.918
flat angles C4'-P-C4' energy: -31.073
flat angles P-C4'-P energy: -26.536
tors. eta vs tors. theta energy: -48.775
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 268
Temperature: 0.950000
Total energy: -541.265153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.265153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.938030 (E_RNA)
where:
Base-Base interactions energy: -381.154
where: short stacking energy: -148.959
Base-Backbone interact. energy: -0.216
local terms energy: -161.568116
where:
bonds (distance) C4'-P energy: -26.391
bonds (distance) P-C4' energy: -32.461
flat angles C4'-P-C4' energy: -30.380
flat angles P-C4'-P energy: -25.019
tors. eta vs tors. theta energy: -47.317
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: 10
=====================================
Write number: 268
Temperature: 1.000000
Total energy: -535.566140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.566140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.833310 (E_RNA)
where:
Base-Base interactions energy: -379.627
where: short stacking energy: -151.581
Base-Backbone interact. energy: -0.002
local terms energy: -156.204711
where:
bonds (distance) C4'-P energy: -26.027
bonds (distance) P-C4' energy: -26.729
flat angles C4'-P-C4' energy: -33.429
flat angles P-C4'-P energy: -20.253
tors. eta vs tors. theta energy: -49.767
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 268
Temperature: 1.050000
Total energy: -519.905389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.905389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.050360 (E_RNA)
where:
Base-Base interactions energy: -358.595
where: short stacking energy: -133.684
Base-Backbone interact. energy: -0.006
local terms energy: -161.888416
where:
bonds (distance) C4'-P energy: -31.910
bonds (distance) P-C4' energy: -31.347
flat angles C4'-P-C4' energy: -27.453
flat angles P-C4'-P energy: -25.511
tors. eta vs tors. theta energy: -45.667
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 268
Temperature: 1.100000
Total energy: -515.740042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.740042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.044551 (E_RNA)
where:
Base-Base interactions energy: -365.893
where: short stacking energy: -149.382
Base-Backbone interact. energy: -0.072
local terms energy: -150.123512
where:
bonds (distance) C4'-P energy: -22.502
bonds (distance) P-C4' energy: -33.381
flat angles C4'-P-C4' energy: -29.167
flat angles P-C4'-P energy: -22.270
tors. eta vs tors. theta energy: -42.804
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 268
Temperature: 1.150000
Total energy: -504.022371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.022371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.411372 (E_RNA)
where:
Base-Base interactions energy: -360.249
where: short stacking energy: -138.279
Base-Backbone interact. energy: -0.146
local terms energy: -144.016458
where:
bonds (distance) C4'-P energy: -24.885
bonds (distance) P-C4' energy: -22.878
flat angles C4'-P-C4' energy: -28.096
flat angles P-C4'-P energy: -23.805
tors. eta vs tors. theta energy: -44.352
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 268
Temperature: 1.200000
Total energy: -505.567940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.567940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.118981 (E_RNA)
where:
Base-Base interactions energy: -369.306
where: short stacking energy: -141.509
Base-Backbone interact. energy: -0.023
local terms energy: -136.790671
where:
bonds (distance) C4'-P energy: -18.696
bonds (distance) P-C4' energy: -26.779
flat angles C4'-P-C4' energy: -23.408
flat angles P-C4'-P energy: -22.416
tors. eta vs tors. theta energy: -45.491
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 268
Temperature: 1.250000
Total energy: -494.800603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.800603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.404287 (E_RNA)
where:
Base-Base interactions energy: -366.742
where: short stacking energy: -139.041
Base-Backbone interact. energy: -0.004
local terms energy: -128.813203
where:
bonds (distance) C4'-P energy: -12.355
bonds (distance) P-C4' energy: -27.096
flat angles C4'-P-C4' energy: -30.426
flat angles P-C4'-P energy: -12.458
tors. eta vs tors. theta energy: -46.478
Dist. restrs. and SS energy: 0.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 268
Temperature: 1.300000
Total energy: -429.284853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.284853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.273991 (E_RNA)
where:
Base-Base interactions energy: -295.024
where: short stacking energy: -104.863
Base-Backbone interact. energy: -0.938
local terms energy: -135.664722
where:
bonds (distance) C4'-P energy: -26.051
bonds (distance) P-C4' energy: -26.222
flat angles C4'-P-C4' energy: -32.123
flat angles P-C4'-P energy: -18.843
tors. eta vs tors. theta energy: -32.425
Dist. restrs. and SS energy: 1.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 268
Temperature: 1.350000
Total energy: -401.825336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.825336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.167378 (E_RNA)
where:
Base-Base interactions energy: -282.561
where: short stacking energy: -95.772
Base-Backbone interact. energy: -0.674
local terms energy: -120.932146
where:
bonds (distance) C4'-P energy: -28.020
bonds (distance) P-C4' energy: -25.115
flat angles C4'-P-C4' energy: -21.502
flat angles P-C4'-P energy: -17.839
tors. eta vs tors. theta energy: -28.457
Dist. restrs. and SS energy: 2.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 269
Temperature: 0.900000
Total energy: -549.045561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.045561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.984817 (E_RNA)
where:
Base-Base interactions energy: -381.143
where: short stacking energy: -149.202
Base-Backbone interact. energy: -0.164
local terms energy: -168.677716
where:
bonds (distance) C4'-P energy: -30.407
bonds (distance) P-C4' energy: -33.587
flat angles C4'-P-C4' energy: -32.157
flat angles P-C4'-P energy: -23.306
tors. eta vs tors. theta energy: -49.221
Dist. restrs. and SS energy: 0.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 269
Temperature: 0.950000
Total energy: -540.011161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.011161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.757561 (E_RNA)
where:
Base-Base interactions energy: -379.813
where: short stacking energy: -147.259
Base-Backbone interact. energy: -0.002
local terms energy: -160.942281
where:
bonds (distance) C4'-P energy: -25.086
bonds (distance) P-C4' energy: -30.816
flat angles C4'-P-C4' energy: -30.106
flat angles P-C4'-P energy: -25.832
tors. eta vs tors. theta energy: -49.103
Dist. restrs. and SS energy: 0.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 269
Temperature: 1.000000
Total energy: -537.008854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.008854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.164526 (E_RNA)
where:
Base-Base interactions energy: -378.152
where: short stacking energy: -154.362
Base-Backbone interact. energy: -0.001
local terms energy: -159.830054
where:
bonds (distance) C4'-P energy: -25.353
bonds (distance) P-C4' energy: -27.602
flat angles C4'-P-C4' energy: -29.848
flat angles P-C4'-P energy: -28.177
tors. eta vs tors. theta energy: -48.850
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 269
Temperature: 1.050000
Total energy: -523.708677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.708677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.208686 (E_RNA)
where:
Base-Base interactions energy: -367.702
where: short stacking energy: -140.617
Base-Backbone interact. energy: -0.004
local terms energy: -156.501972
where:
bonds (distance) C4'-P energy: -30.654
bonds (distance) P-C4' energy: -22.563
flat angles C4'-P-C4' energy: -34.823
flat angles P-C4'-P energy: -21.895
tors. eta vs tors. theta energy: -46.566
Dist. restrs. and SS energy: 0.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 269
Temperature: 1.100000
Total energy: -514.662444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.662444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.823100 (E_RNA)
where:
Base-Base interactions energy: -369.109
where: short stacking energy: -144.247
Base-Backbone interact. energy: 0.785
local terms energy: -146.499520
where:
bonds (distance) C4'-P energy: -19.517
bonds (distance) P-C4' energy: -30.258
flat angles C4'-P-C4' energy: -32.184
flat angles P-C4'-P energy: -17.887
tors. eta vs tors. theta energy: -46.653
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 269
Temperature: 1.150000
Total energy: -508.520664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.520664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.141066 (E_RNA)
where:
Base-Base interactions energy: -373.620
where: short stacking energy: -147.810
Base-Backbone interact. energy: -0.139
local terms energy: -137.817347
where:
bonds (distance) C4'-P energy: -21.364
bonds (distance) P-C4' energy: -22.784
flat angles C4'-P-C4' energy: -30.696
flat angles P-C4'-P energy: -20.509
tors. eta vs tors. theta energy: -42.465
Dist. restrs. and SS energy: 0.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.435 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 269
Temperature: 1.200000
Total energy: -502.102434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.102434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.277417 (E_RNA)
where:
Base-Base interactions energy: -360.833
where: short stacking energy: -138.401
Base-Backbone interact. energy: -0.009
local terms energy: -141.435421
where:
bonds (distance) C4'-P energy: -22.090
bonds (distance) P-C4' energy: -29.252
flat angles C4'-P-C4' energy: -32.376
flat angles P-C4'-P energy: -18.052
tors. eta vs tors. theta energy: -39.665
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 269
Temperature: 1.250000
Total energy: -501.248411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.248411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.883896 (E_RNA)
where:
Base-Base interactions energy: -352.441
where: short stacking energy: -136.879
Base-Backbone interact. energy: -0.006
local terms energy: -149.436941
where:
bonds (distance) C4'-P energy: -27.651
bonds (distance) P-C4' energy: -20.785
flat angles C4'-P-C4' energy: -31.274
flat angles P-C4'-P energy: -21.783
tors. eta vs tors. theta energy: -47.944
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: 9, replica: 7
=====================================
Write number: 269
Temperature: 1.300000
Total energy: -439.855851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.855851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.844495 (E_RNA)
where:
Base-Base interactions energy: -316.453
where: short stacking energy: -123.004
Base-Backbone interact. energy: 0.868
local terms energy: -125.259786
where:
bonds (distance) C4'-P energy: -21.214
bonds (distance) P-C4' energy: -20.444
flat angles C4'-P-C4' energy: -29.441
flat angles P-C4'-P energy: -14.770
tors. eta vs tors. theta energy: -39.391
Dist. restrs. and SS energy: 0.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 269
Temperature: 1.350000
Total energy: -405.674259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.674259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.251627 (E_RNA)
where:
Base-Base interactions energy: -302.847
where: short stacking energy: -107.914
Base-Backbone interact. energy: 10.953
local terms energy: -114.357486
where:
bonds (distance) C4'-P energy: -21.982
bonds (distance) P-C4' energy: -20.457
flat angles C4'-P-C4' energy: -21.597
flat angles P-C4'-P energy: -14.562
tors. eta vs tors. theta energy: -35.759
Dist. restrs. and SS energy: 0.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 270
Temperature: 0.900000
Total energy: -543.421042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.421042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.851885 (E_RNA)
where:
Base-Base interactions energy: -384.906
where: short stacking energy: -150.790
Base-Backbone interact. energy: -0.025
local terms energy: -158.921569
where:
bonds (distance) C4'-P energy: -29.786
bonds (distance) P-C4' energy: -28.040
flat angles C4'-P-C4' energy: -27.990
flat angles P-C4'-P energy: -26.182
tors. eta vs tors. theta energy: -46.924
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: 6
=====================================
Write number: 270
Temperature: 0.950000
Total energy: -533.879092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.879092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.861980 (E_RNA)
where:
Base-Base interactions energy: -378.071
where: short stacking energy: -147.108
Base-Backbone interact. energy: -0.021
local terms energy: -157.770285
where:
bonds (distance) C4'-P energy: -25.974
bonds (distance) P-C4' energy: -27.006
flat angles C4'-P-C4' energy: -35.110
flat angles P-C4'-P energy: -21.400
tors. eta vs tors. theta energy: -48.279
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: 10
=====================================
Write number: 270
Temperature: 1.000000
Total energy: -538.800032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.800032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.146533 (E_RNA)
where:
Base-Base interactions energy: -378.971
where: short stacking energy: -148.076
Base-Backbone interact. energy: -0.002
local terms energy: -160.173287
where:
bonds (distance) C4'-P energy: -30.105
bonds (distance) P-C4' energy: -29.021
flat angles C4'-P-C4' energy: -31.881
flat angles P-C4'-P energy: -22.686
tors. eta vs tors. theta energy: -46.479
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 270
Temperature: 1.050000
Total energy: -533.709699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.709699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.808395 (E_RNA)
where:
Base-Base interactions energy: -379.129
where: short stacking energy: -146.978
Base-Backbone interact. energy: 0.693
local terms energy: -155.554390
where:
bonds (distance) C4'-P energy: -26.333
bonds (distance) P-C4' energy: -28.504
flat angles C4'-P-C4' energy: -30.824
flat angles P-C4'-P energy: -22.860
tors. eta vs tors. theta energy: -47.034
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 270
Temperature: 1.100000
Total energy: -517.754481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.754481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.847680 (E_RNA)
where:
Base-Base interactions energy: -365.731
where: short stacking energy: -138.142
Base-Backbone interact. energy: -0.212
local terms energy: -153.013719
where:
bonds (distance) C4'-P energy: -23.755
bonds (distance) P-C4' energy: -29.865
flat angles C4'-P-C4' energy: -26.032
flat angles P-C4'-P energy: -29.127
tors. eta vs tors. theta energy: -44.234
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.109 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 270
Temperature: 1.150000
Total energy: -503.970312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.970312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.286310 (E_RNA)
where:
Base-Base interactions energy: -351.324
where: short stacking energy: -132.372
Base-Backbone interact. energy: -0.011
local terms energy: -155.618689
where:
bonds (distance) C4'-P energy: -30.057
bonds (distance) P-C4' energy: -23.692
flat angles C4'-P-C4' energy: -29.397
flat angles P-C4'-P energy: -23.966
tors. eta vs tors. theta energy: -48.506
Dist. restrs. and SS energy: 1.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.667 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 270
Temperature: 1.200000
Total energy: -501.188520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.188520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.660898 (E_RNA)
where:
Base-Base interactions energy: -355.924
where: short stacking energy: -139.430
Base-Backbone interact. energy: -0.013
local terms energy: -145.723004
where:
bonds (distance) C4'-P energy: -25.845
bonds (distance) P-C4' energy: -27.654
flat angles C4'-P-C4' energy: -27.331
flat angles P-C4'-P energy: -20.137
tors. eta vs tors. theta energy: -44.755
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 270
Temperature: 1.250000
Total energy: -489.911643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.911643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.391320 (E_RNA)
where:
Base-Base interactions energy: -346.482
where: short stacking energy: -135.874
Base-Backbone interact. energy: -0.555
local terms energy: -144.836789
where:
bonds (distance) C4'-P energy: -19.701
bonds (distance) P-C4' energy: -23.129
flat angles C4'-P-C4' energy: -28.914
flat angles P-C4'-P energy: -25.780
tors. eta vs tors. theta energy: -47.313
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.483 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 270
Temperature: 1.300000
Total energy: -435.493972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.493972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.335905 (E_RNA)
where:
Base-Base interactions energy: -316.449
where: short stacking energy: -113.326
Base-Backbone interact. energy: 6.211
local terms energy: -126.097629
where:
bonds (distance) C4'-P energy: -25.580
bonds (distance) P-C4' energy: -24.479
flat angles C4'-P-C4' energy: -28.100
flat angles P-C4'-P energy: -11.082
tors. eta vs tors. theta energy: -36.857
Dist. restrs. and SS energy: 0.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 270
Temperature: 1.350000
Total energy: -420.561480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.561480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.622378 (E_RNA)
where:
Base-Base interactions energy: -297.252
where: short stacking energy: -115.079
Base-Backbone interact. energy: -0.637
local terms energy: -124.732911
where:
bonds (distance) C4'-P energy: -15.889
bonds (distance) P-C4' energy: -24.125
flat angles C4'-P-C4' energy: -24.196
flat angles P-C4'-P energy: -25.619
tors. eta vs tors. theta energy: -34.903
Dist. restrs. and SS energy: 2.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 271
Temperature: 0.900000
Total energy: -548.671071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.671071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.714966 (E_RNA)
where:
Base-Base interactions energy: -382.335
where: short stacking energy: -144.548
Base-Backbone interact. energy: -0.007
local terms energy: -166.373357
where:
bonds (distance) C4'-P energy: -32.180
bonds (distance) P-C4' energy: -32.965
flat angles C4'-P-C4' energy: -29.248
flat angles P-C4'-P energy: -24.951
tors. eta vs tors. theta energy: -47.029
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 271
Temperature: 0.950000
Total energy: -531.144806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.144806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.830918 (E_RNA)
where:
Base-Base interactions energy: -378.840
where: short stacking energy: -144.036
Base-Backbone interact. energy: -0.123
local terms energy: -154.047436
where:
bonds (distance) C4'-P energy: -19.504
bonds (distance) P-C4' energy: -31.860
flat angles C4'-P-C4' energy: -30.751
flat angles P-C4'-P energy: -22.586
tors. eta vs tors. theta energy: -49.346
Dist. restrs. and SS energy: 0.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.179 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 271
Temperature: 1.000000
Total energy: -532.223947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.223947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.664194 (E_RNA)
where:
Base-Base interactions energy: -383.262
where: short stacking energy: -153.759
Base-Backbone interact. energy: -0.047
local terms energy: -149.354662
where:
bonds (distance) C4'-P energy: -26.793
bonds (distance) P-C4' energy: -18.864
flat angles C4'-P-C4' energy: -32.310
flat angles P-C4'-P energy: -24.212
tors. eta vs tors. theta energy: -47.176
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 271
Temperature: 1.050000
Total energy: -525.776817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.776817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.180613 (E_RNA)
where:
Base-Base interactions energy: -377.113
where: short stacking energy: -145.541
Base-Backbone interact. energy: -0.002
local terms energy: -149.065771
where:
bonds (distance) C4'-P energy: -29.260
bonds (distance) P-C4' energy: -22.770
flat angles C4'-P-C4' energy: -30.165
flat angles P-C4'-P energy: -18.979
tors. eta vs tors. theta energy: -47.891
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 271
Temperature: 1.100000
Total energy: -517.420105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.420105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.041801 (E_RNA)
where:
Base-Base interactions energy: -373.253
where: short stacking energy: -146.019
Base-Backbone interact. energy: -0.002
local terms energy: -144.786554
where:
bonds (distance) C4'-P energy: -26.679
bonds (distance) P-C4' energy: -25.010
flat angles C4'-P-C4' energy: -26.220
flat angles P-C4'-P energy: -18.742
tors. eta vs tors. theta energy: -48.135
Dist. restrs. and SS energy: 0.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 271
Temperature: 1.150000
Total energy: -525.441355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.441355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.785389 (E_RNA)
where:
Base-Base interactions energy: -377.735
where: short stacking energy: -146.354
Base-Backbone interact. energy: -0.004
local terms energy: -150.653931
where:
bonds (distance) C4'-P energy: -28.085
bonds (distance) P-C4' energy: -23.730
flat angles C4'-P-C4' energy: -32.359
flat angles P-C4'-P energy: -20.626
tors. eta vs tors. theta energy: -45.854
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.608 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 271
Temperature: 1.200000
Total energy: -497.188280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.188280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.191156 (E_RNA)
where:
Base-Base interactions energy: -349.434
where: short stacking energy: -134.829
Base-Backbone interact. energy: -0.014
local terms energy: -148.743738
where:
bonds (distance) C4'-P energy: -20.024
bonds (distance) P-C4' energy: -30.468
flat angles C4'-P-C4' energy: -32.732
flat angles P-C4'-P energy: -21.340
tors. eta vs tors. theta energy: -44.180
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: 1
=====================================
Write number: 271
Temperature: 1.250000
Total energy: -502.763788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.763788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.111242 (E_RNA)
where:
Base-Base interactions energy: -345.577
where: short stacking energy: -133.976
Base-Backbone interact. energy: -0.002
local terms energy: -158.056091
where:
bonds (distance) C4'-P energy: -30.229
bonds (distance) P-C4' energy: -28.549
flat angles C4'-P-C4' energy: -29.124
flat angles P-C4'-P energy: -22.329
tors. eta vs tors. theta energy: -47.825
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 271
Temperature: 1.300000
Total energy: -420.462388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.462388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.278338 (E_RNA)
where:
Base-Base interactions energy: -311.273
where: short stacking energy: -108.311
Base-Backbone interact. energy: -0.669
local terms energy: -111.077310
where:
bonds (distance) C4'-P energy: -24.897
bonds (distance) P-C4' energy: -29.512
flat angles C4'-P-C4' energy: -15.711
flat angles P-C4'-P energy: -8.281
tors. eta vs tors. theta energy: -32.677
Dist. restrs. and SS energy: 0.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.741 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 271
Temperature: 1.350000
Total energy: -412.657868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.657868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.464984 (E_RNA)
where:
Base-Base interactions energy: -303.889
where: short stacking energy: -107.419
Base-Backbone interact. energy: -0.365
local terms energy: -110.210961
where:
bonds (distance) C4'-P energy: -16.373
bonds (distance) P-C4' energy: -20.603
flat angles C4'-P-C4' energy: -28.732
flat angles P-C4'-P energy: -12.518
tors. eta vs tors. theta energy: -31.984
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: 1, replica: 6
=====================================
Write number: 272
Temperature: 0.900000
Total energy: -551.918518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.918518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.499076 (E_RNA)
where:
Base-Base interactions energy: -385.970
where: short stacking energy: -151.785
Base-Backbone interact. energy: -0.002
local terms energy: -166.527074
where:
bonds (distance) C4'-P energy: -28.773
bonds (distance) P-C4' energy: -32.144
flat angles C4'-P-C4' energy: -30.390
flat angles P-C4'-P energy: -25.719
tors. eta vs tors. theta energy: -49.501
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 272
Temperature: 0.950000
Total energy: -537.990562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.990562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.263407 (E_RNA)
where:
Base-Base interactions energy: -378.262
where: short stacking energy: -152.937
Base-Backbone interact. energy: -0.318
local terms energy: -159.924737
where:
bonds (distance) C4'-P energy: -28.317
bonds (distance) P-C4' energy: -24.800
flat angles C4'-P-C4' energy: -33.916
flat angles P-C4'-P energy: -24.427
tors. eta vs tors. theta energy: -48.464
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 272
Temperature: 1.000000
Total energy: -545.537744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.537744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.921923 (E_RNA)
where:
Base-Base interactions energy: -391.321
where: short stacking energy: -157.530
Base-Backbone interact. energy: -0.018
local terms energy: -154.583532
where:
bonds (distance) C4'-P energy: -27.377
bonds (distance) P-C4' energy: -24.203
flat angles C4'-P-C4' energy: -30.280
flat angles P-C4'-P energy: -22.975
tors. eta vs tors. theta energy: -49.749
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 272
Temperature: 1.050000
Total energy: -530.828371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.828371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.147903 (E_RNA)
where:
Base-Base interactions energy: -368.420
where: short stacking energy: -144.954
Base-Backbone interact. energy: -0.005
local terms energy: -162.722998
where:
bonds (distance) C4'-P energy: -28.386
bonds (distance) P-C4' energy: -30.619
flat angles C4'-P-C4' energy: -27.675
flat angles P-C4'-P energy: -25.547
tors. eta vs tors. theta energy: -50.496
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: 5, replica: 3
=====================================
Write number: 272
Temperature: 1.100000
Total energy: -518.155285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.155285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.406702 (E_RNA)
where:
Base-Base interactions energy: -370.254
where: short stacking energy: -142.092
Base-Backbone interact. energy: -0.003
local terms energy: -148.149556
where:
bonds (distance) C4'-P energy: -28.758
bonds (distance) P-C4' energy: -27.257
flat angles C4'-P-C4' energy: -29.160
flat angles P-C4'-P energy: -17.483
tors. eta vs tors. theta energy: -45.492
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 272
Temperature: 1.150000
Total energy: -487.499731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.499731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.894820 (E_RNA)
where:
Base-Base interactions energy: -343.906
where: short stacking energy: -135.851
Base-Backbone interact. energy: -0.022
local terms energy: -143.966563
where:
bonds (distance) C4'-P energy: -23.931
bonds (distance) P-C4' energy: -28.674
flat angles C4'-P-C4' energy: -31.575
flat angles P-C4'-P energy: -19.434
tors. eta vs tors. theta energy: -40.353
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 272
Temperature: 1.200000
Total energy: -496.307511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.307511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.604834 (E_RNA)
where:
Base-Base interactions energy: -360.539
where: short stacking energy: -136.308
Base-Backbone interact. energy: -0.005
local terms energy: -136.060529
where:
bonds (distance) C4'-P energy: -19.043
bonds (distance) P-C4' energy: -19.288
flat angles C4'-P-C4' energy: -31.922
flat angles P-C4'-P energy: -19.857
tors. eta vs tors. theta energy: -45.950
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 272
Temperature: 1.250000
Total energy: -500.323208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.323208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.625907 (E_RNA)
where:
Base-Base interactions energy: -361.977
where: short stacking energy: -143.784
Base-Backbone interact. energy: -0.026
local terms energy: -138.623426
where:
bonds (distance) C4'-P energy: -17.393
bonds (distance) P-C4' energy: -23.126
flat angles C4'-P-C4' energy: -31.059
flat angles P-C4'-P energy: -22.760
tors. eta vs tors. theta energy: -44.286
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 272
Temperature: 1.300000
Total energy: -422.731189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.731189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.463170 (E_RNA)
where:
Base-Base interactions energy: -307.933
where: short stacking energy: -105.197
Base-Backbone interact. energy: -1.011
local terms energy: -114.518760
where:
bonds (distance) C4'-P energy: -20.025
bonds (distance) P-C4' energy: -21.926
flat angles C4'-P-C4' energy: -19.882
flat angles P-C4'-P energy: -21.860
tors. eta vs tors. theta energy: -30.825
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: 10, replica: 2
=====================================
Write number: 272
Temperature: 1.350000
Total energy: -419.427859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.427859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.186570 (E_RNA)
where:
Base-Base interactions energy: -301.662
where: short stacking energy: -109.777
Base-Backbone interact. energy: -0.384
local terms energy: -120.653177
where:
bonds (distance) C4'-P energy: -22.832
bonds (distance) P-C4' energy: -27.688
flat angles C4'-P-C4' energy: -20.732
flat angles P-C4'-P energy: -16.017
tors. eta vs tors. theta energy: -33.384
Dist. restrs. and SS energy: 1.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.512 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 273
Temperature: 0.900000
Total energy: -550.564745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.564745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.849567 (E_RNA)
where:
Base-Base interactions energy: -383.070
where: short stacking energy: -151.669
Base-Backbone interact. energy: -0.060
local terms energy: -168.088134
where:
bonds (distance) C4'-P energy: -27.476
bonds (distance) P-C4' energy: -29.056
flat angles C4'-P-C4' energy: -34.445
flat angles P-C4'-P energy: -24.260
tors. eta vs tors. theta energy: -52.852
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 273
Temperature: 0.950000
Total energy: -539.799692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.799692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.912147 (E_RNA)
where:
Base-Base interactions energy: -382.934
where: short stacking energy: -147.133
Base-Backbone interact. energy: -0.044
local terms energy: -156.933889
where:
bonds (distance) C4'-P energy: -26.741
bonds (distance) P-C4' energy: -26.490
flat angles C4'-P-C4' energy: -29.691
flat angles P-C4'-P energy: -25.474
tors. eta vs tors. theta energy: -48.538
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 273
Temperature: 1.000000
Total energy: -535.466430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.466430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.677346 (E_RNA)
where:
Base-Base interactions energy: -377.989
where: short stacking energy: -147.900
Base-Backbone interact. energy: -0.005
local terms energy: -157.683545
where:
bonds (distance) C4'-P energy: -27.331
bonds (distance) P-C4' energy: -26.402
flat angles C4'-P-C4' energy: -30.378
flat angles P-C4'-P energy: -24.218
tors. eta vs tors. theta energy: -49.353
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 273
Temperature: 1.050000
Total energy: -517.415357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.415357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.808515 (E_RNA)
where:
Base-Base interactions energy: -366.735
where: short stacking energy: -139.405
Base-Backbone interact. energy: 0.885
local terms energy: -151.958319
where:
bonds (distance) C4'-P energy: -29.546
bonds (distance) P-C4' energy: -24.197
flat angles C4'-P-C4' energy: -29.060
flat angles P-C4'-P energy: -23.164
tors. eta vs tors. theta energy: -45.991
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 273
Temperature: 1.100000
Total energy: -519.098515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.098515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.535385 (E_RNA)
where:
Base-Base interactions energy: -372.812
where: short stacking energy: -144.223
Base-Backbone interact. energy: -0.653
local terms energy: -146.070812
where:
bonds (distance) C4'-P energy: -18.015
bonds (distance) P-C4' energy: -26.029
flat angles C4'-P-C4' energy: -27.579
flat angles P-C4'-P energy: -27.320
tors. eta vs tors. theta energy: -47.128
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 273
Temperature: 1.150000
Total energy: -486.915962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.915962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.723720 (E_RNA)
where:
Base-Base interactions energy: -341.164
where: short stacking energy: -131.383
Base-Backbone interact. energy: -0.125
local terms energy: -146.435019
where:
bonds (distance) C4'-P energy: -26.526
bonds (distance) P-C4' energy: -28.949
flat angles C4'-P-C4' energy: -29.405
flat angles P-C4'-P energy: -17.872
tors. eta vs tors. theta energy: -43.683
Dist. restrs. and SS energy: 0.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 273
Temperature: 1.200000
Total energy: -490.421250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.421250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.810661 (E_RNA)
where:
Base-Base interactions energy: -353.329
where: short stacking energy: -135.260
Base-Backbone interact. energy: -0.295
local terms energy: -137.186787
where:
bonds (distance) C4'-P energy: -25.038
bonds (distance) P-C4' energy: -24.577
flat angles C4'-P-C4' energy: -28.185
flat angles P-C4'-P energy: -14.113
tors. eta vs tors. theta energy: -45.273
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 273
Temperature: 1.250000
Total energy: -476.209828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.209828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.936481 (E_RNA)
where:
Base-Base interactions energy: -341.949
where: short stacking energy: -127.132
Base-Backbone interact. energy: -0.030
local terms energy: -134.957057
where:
bonds (distance) C4'-P energy: -25.299
bonds (distance) P-C4' energy: -27.235
flat angles C4'-P-C4' energy: -17.997
flat angles P-C4'-P energy: -20.503
tors. eta vs tors. theta energy: -43.923
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: 9, replica: 7
=====================================
Write number: 273
Temperature: 1.300000
Total energy: -422.196666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.196666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.849178 (E_RNA)
where:
Base-Base interactions energy: -297.046
where: short stacking energy: -103.058
Base-Backbone interact. energy: 1.312
local terms energy: -128.115325
where:
bonds (distance) C4'-P energy: -21.681
bonds (distance) P-C4' energy: -26.744
flat angles C4'-P-C4' energy: -31.087
flat angles P-C4'-P energy: -15.192
tors. eta vs tors. theta energy: -33.410
Dist. restrs. and SS energy: 1.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 273
Temperature: 1.350000
Total energy: -438.012264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.012264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.095713 (E_RNA)
where:
Base-Base interactions energy: -311.742
where: short stacking energy: -106.725
Base-Backbone interact. energy: -0.534
local terms energy: -130.208240
where:
bonds (distance) C4'-P energy: -25.182
bonds (distance) P-C4' energy: -22.358
flat angles C4'-P-C4' energy: -29.419
flat angles P-C4'-P energy: -18.381
tors. eta vs tors. theta energy: -34.868
Dist. restrs. and SS energy: 3.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.389 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 274
Temperature: 0.900000
Total energy: -545.679903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.679903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.952629 (E_RNA)
where:
Base-Base interactions energy: -388.583
where: short stacking energy: -154.592
Base-Backbone interact. energy: -0.004
local terms energy: -157.365675
where:
bonds (distance) C4'-P energy: -28.481
bonds (distance) P-C4' energy: -30.043
flat angles C4'-P-C4' energy: -29.133
flat angles P-C4'-P energy: -18.970
tors. eta vs tors. theta energy: -50.739
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 274
Temperature: 0.950000
Total energy: -540.267927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.267927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.590754 (E_RNA)
where:
Base-Base interactions energy: -384.748
where: short stacking energy: -149.078
Base-Backbone interact. energy: -0.002
local terms energy: -155.841219
where:
bonds (distance) C4'-P energy: -26.029
bonds (distance) P-C4' energy: -24.263
flat angles C4'-P-C4' energy: -33.912
flat angles P-C4'-P energy: -25.579
tors. eta vs tors. theta energy: -46.058
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 274
Temperature: 1.000000
Total energy: -540.914502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.914502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.899004 (E_RNA)
where:
Base-Base interactions energy: -385.435
where: short stacking energy: -148.259
Base-Backbone interact. energy: -0.004
local terms energy: -156.459947
where:
bonds (distance) C4'-P energy: -27.206
bonds (distance) P-C4' energy: -26.650
flat angles C4'-P-C4' energy: -30.176
flat angles P-C4'-P energy: -21.719
tors. eta vs tors. theta energy: -50.709
Dist. restrs. and SS energy: 0.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 274
Temperature: 1.050000
Total energy: -540.907694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.907694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.968807 (E_RNA)
where:
Base-Base interactions energy: -385.909
where: short stacking energy: -148.464
Base-Backbone interact. energy: -0.123
local terms energy: -155.937605
where:
bonds (distance) C4'-P energy: -22.414
bonds (distance) P-C4' energy: -32.009
flat angles C4'-P-C4' energy: -29.357
flat angles P-C4'-P energy: -23.388
tors. eta vs tors. theta energy: -48.770
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: 1
=====================================
Write number: 274
Temperature: 1.100000
Total energy: -515.951235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.951235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.357641 (E_RNA)
where:
Base-Base interactions energy: -371.433
where: short stacking energy: -145.346
Base-Backbone interact. energy: -0.043
local terms energy: -144.881675
where:
bonds (distance) C4'-P energy: -22.662
bonds (distance) P-C4' energy: -23.262
flat angles C4'-P-C4' energy: -33.095
flat angles P-C4'-P energy: -18.446
tors. eta vs tors. theta energy: -47.418
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 274
Temperature: 1.150000
Total energy: -517.513636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.513636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.055007 (E_RNA)
where:
Base-Base interactions energy: -373.310
where: short stacking energy: -147.937
Base-Backbone interact. energy: -0.001
local terms energy: -144.744027
where:
bonds (distance) C4'-P energy: -19.856
bonds (distance) P-C4' energy: -24.142
flat angles C4'-P-C4' energy: -32.088
flat angles P-C4'-P energy: -24.106
tors. eta vs tors. theta energy: -44.552
Dist. restrs. and SS energy: 0.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 274
Temperature: 1.200000
Total energy: -490.994542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.994542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.136282 (E_RNA)
where:
Base-Base interactions energy: -364.993
where: short stacking energy: -140.024
Base-Backbone interact. energy: 0.705
local terms energy: -127.850246
where:
bonds (distance) C4'-P energy: -21.644
bonds (distance) P-C4' energy: -24.977
flat angles C4'-P-C4' energy: -22.461
flat angles P-C4'-P energy: -16.743
tors. eta vs tors. theta energy: -42.026
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.002 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 274
Temperature: 1.250000
Total energy: -482.263553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.263553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.677984 (E_RNA)
where:
Base-Base interactions energy: -351.387
where: short stacking energy: -132.636
Base-Backbone interact. energy: -0.037
local terms energy: -131.463270
where:
bonds (distance) C4'-P energy: -19.176
bonds (distance) P-C4' energy: -27.547
flat angles C4'-P-C4' energy: -25.694
flat angles P-C4'-P energy: -20.676
tors. eta vs tors. theta energy: -38.370
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 274
Temperature: 1.300000
Total energy: -433.337260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.337260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.543955 (E_RNA)
where:
Base-Base interactions energy: -317.614
where: short stacking energy: -119.065
Base-Backbone interact. energy: -0.299
local terms energy: -117.980822
where:
bonds (distance) C4'-P energy: -14.552
bonds (distance) P-C4' energy: -25.063
flat angles C4'-P-C4' energy: -20.941
flat angles P-C4'-P energy: -17.355
tors. eta vs tors. theta energy: -40.070
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.350 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 274
Temperature: 1.350000
Total energy: -419.864386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.864386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.729683 (E_RNA)
where:
Base-Base interactions energy: -308.126
where: short stacking energy: -104.506
Base-Backbone interact. energy: -0.224
local terms energy: -112.379467
where:
bonds (distance) C4'-P energy: -20.936
bonds (distance) P-C4' energy: -16.643
flat angles C4'-P-C4' energy: -24.589
flat angles P-C4'-P energy: -16.371
tors. eta vs tors. theta energy: -33.841
Dist. restrs. and SS energy: 0.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 275
Temperature: 0.900000
Total energy: -542.456636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.456636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.487853 (E_RNA)
where:
Base-Base interactions energy: -382.638
where: short stacking energy: -154.252
Base-Backbone interact. energy: -0.002
local terms energy: -160.847865
where:
bonds (distance) C4'-P energy: -21.491
bonds (distance) P-C4' energy: -31.215
flat angles C4'-P-C4' energy: -35.979
flat angles P-C4'-P energy: -24.023
tors. eta vs tors. theta energy: -48.141
Dist. restrs. and SS energy: 1.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 275
Temperature: 0.950000
Total energy: -545.647149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.647149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.647149 (E_RNA)
where:
Base-Base interactions energy: -383.712
where: short stacking energy: -151.383
Base-Backbone interact. energy: 0.513
local terms energy: -162.448944
where:
bonds (distance) C4'-P energy: -24.324
bonds (distance) P-C4' energy: -26.512
flat angles C4'-P-C4' energy: -34.113
flat angles P-C4'-P energy: -26.613
tors. eta vs tors. theta energy: -50.886
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 275
Temperature: 1.000000
Total energy: -535.236384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.236384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.420965 (E_RNA)
where:
Base-Base interactions energy: -382.994
where: short stacking energy: -150.066
Base-Backbone interact. energy: -0.012
local terms energy: -152.414312
where:
bonds (distance) C4'-P energy: -23.874
bonds (distance) P-C4' energy: -32.348
flat angles C4'-P-C4' energy: -30.394
flat angles P-C4'-P energy: -21.595
tors. eta vs tors. theta energy: -44.204
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 275
Temperature: 1.050000
Total energy: -530.971855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.971855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.866103 (E_RNA)
where:
Base-Base interactions energy: -375.734
where: short stacking energy: -147.621
Base-Backbone interact. energy: -0.220
local terms energy: -155.911652
where:
bonds (distance) C4'-P energy: -23.853
bonds (distance) P-C4' energy: -27.876
flat angles C4'-P-C4' energy: -30.153
flat angles P-C4'-P energy: -26.016
tors. eta vs tors. theta energy: -48.014
Dist. restrs. and SS energy: 0.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 275
Temperature: 1.100000
Total energy: -519.467103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.467103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.149293 (E_RNA)
where:
Base-Base interactions energy: -372.540
where: short stacking energy: -144.863
Base-Backbone interact. energy: -0.002
local terms energy: -147.668859
where:
bonds (distance) C4'-P energy: -28.877
bonds (distance) P-C4' energy: -20.458
flat angles C4'-P-C4' energy: -28.745
flat angles P-C4'-P energy: -18.881
tors. eta vs tors. theta energy: -50.709
Dist. restrs. and SS energy: 0.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 275
Temperature: 1.150000
Total energy: -512.245065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.245065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.186664 (E_RNA)
where:
Base-Base interactions energy: -370.348
where: short stacking energy: -145.811
Base-Backbone interact. energy: -0.011
local terms energy: -142.828426
where:
bonds (distance) C4'-P energy: -26.693
bonds (distance) P-C4' energy: -27.411
flat angles C4'-P-C4' energy: -25.343
flat angles P-C4'-P energy: -17.086
tors. eta vs tors. theta energy: -46.295
Dist. restrs. and SS energy: 0.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 275
Temperature: 1.200000
Total energy: -479.310140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.310140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.858377 (E_RNA)
where:
Base-Base interactions energy: -342.925
where: short stacking energy: -133.766
Base-Backbone interact. energy: 4.249
local terms energy: -141.684569
where:
bonds (distance) C4'-P energy: -22.908
bonds (distance) P-C4' energy: -25.727
flat angles C4'-P-C4' energy: -26.927
flat angles P-C4'-P energy: -24.858
tors. eta vs tors. theta energy: -41.264
Dist. restrs. and SS energy: 0.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 275
Temperature: 1.250000
Total energy: -454.807880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.807880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.645747 (E_RNA)
where:
Base-Base interactions energy: -323.081
where: short stacking energy: -120.991
Base-Backbone interact. energy: 0.688
local terms energy: -133.441593
where:
bonds (distance) C4'-P energy: -25.016
bonds (distance) P-C4' energy: -26.319
flat angles C4'-P-C4' energy: -24.858
flat angles P-C4'-P energy: -15.217
tors. eta vs tors. theta energy: -42.032
Dist. restrs. and SS energy: 0.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 275
Temperature: 1.300000
Total energy: -479.990002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.990002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.216129 (E_RNA)
where:
Base-Base interactions energy: -348.492
where: short stacking energy: -134.094
Base-Backbone interact. energy: -0.158
local terms energy: -131.565740
where:
bonds (distance) C4'-P energy: -20.747
bonds (distance) P-C4' energy: -24.685
flat angles C4'-P-C4' energy: -24.546
flat angles P-C4'-P energy: -17.490
tors. eta vs tors. theta energy: -44.097
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: 10, replica: 7
=====================================
Write number: 275
Temperature: 1.350000
Total energy: -416.943030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.943030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.352097 (E_RNA)
where:
Base-Base interactions energy: -309.189
where: short stacking energy: -114.059
Base-Backbone interact. energy: 2.456
local terms energy: -111.618861
where:
bonds (distance) C4'-P energy: -17.893
bonds (distance) P-C4' energy: -24.914
flat angles C4'-P-C4' energy: -24.081
flat angles P-C4'-P energy: -12.986
tors. eta vs tors. theta energy: -31.745
Dist. restrs. and SS energy: 1.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 276
Temperature: 0.900000
Total energy: -556.742610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.742610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.922175 (E_RNA)
where:
Base-Base interactions energy: -392.871
where: short stacking energy: -155.079
Base-Backbone interact. energy: -0.043
local terms energy: -165.063214
where:
bonds (distance) C4'-P energy: -32.594
bonds (distance) P-C4' energy: -24.713
flat angles C4'-P-C4' energy: -32.754
flat angles P-C4'-P energy: -25.881
tors. eta vs tors. theta energy: -49.121
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.055 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 276
Temperature: 0.950000
Total energy: -538.664483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.664483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.553343 (E_RNA)
where:
Base-Base interactions energy: -384.258
where: short stacking energy: -151.806
Base-Backbone interact. energy: -0.582
local terms energy: -154.713191
where:
bonds (distance) C4'-P energy: -25.595
bonds (distance) P-C4' energy: -29.300
flat angles C4'-P-C4' energy: -33.612
flat angles P-C4'-P energy: -18.969
tors. eta vs tors. theta energy: -47.237
Dist. restrs. and SS energy: 0.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 276
Temperature: 1.000000
Total energy: -534.199522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.199522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.439617 (E_RNA)
where:
Base-Base interactions energy: -378.280
where: short stacking energy: -148.549
Base-Backbone interact. energy: -0.001
local terms energy: -156.159174
where:
bonds (distance) C4'-P energy: -27.331
bonds (distance) P-C4' energy: -25.500
flat angles C4'-P-C4' energy: -31.577
flat angles P-C4'-P energy: -22.223
tors. eta vs tors. theta energy: -49.528
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 276
Temperature: 1.050000
Total energy: -524.221570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.221570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.319947 (E_RNA)
where:
Base-Base interactions energy: -374.595
where: short stacking energy: -142.816
Base-Backbone interact. energy: -0.106
local terms energy: -150.254373
where:
bonds (distance) C4'-P energy: -22.523
bonds (distance) P-C4' energy: -30.807
flat angles C4'-P-C4' energy: -30.020
flat angles P-C4'-P energy: -23.124
tors. eta vs tors. theta energy: -43.780
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 276
Temperature: 1.100000
Total energy: -515.824828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.824828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.076633 (E_RNA)
where:
Base-Base interactions energy: -365.772
where: short stacking energy: -145.537
Base-Backbone interact. energy: -0.002
local terms energy: -150.303043
where:
bonds (distance) C4'-P energy: -28.134
bonds (distance) P-C4' energy: -25.534
flat angles C4'-P-C4' energy: -32.450
flat angles P-C4'-P energy: -17.726
tors. eta vs tors. theta energy: -46.459
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 276
Temperature: 1.150000
Total energy: -505.910986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.910986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.213782 (E_RNA)
where:
Base-Base interactions energy: -353.306
where: short stacking energy: -138.128
Base-Backbone interact. energy: -0.008
local terms energy: -152.900463
where:
bonds (distance) C4'-P energy: -25.465
bonds (distance) P-C4' energy: -26.955
flat angles C4'-P-C4' energy: -30.589
flat angles P-C4'-P energy: -24.999
tors. eta vs tors. theta energy: -44.892
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 276
Temperature: 1.200000
Total energy: -482.123489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.123489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.403694 (E_RNA)
where:
Base-Base interactions energy: -350.252
where: short stacking energy: -134.509
Base-Backbone interact. energy: -0.199
local terms energy: -131.953253
where:
bonds (distance) C4'-P energy: -20.114
bonds (distance) P-C4' energy: -30.154
flat angles C4'-P-C4' energy: -22.935
flat angles P-C4'-P energy: -13.751
tors. eta vs tors. theta energy: -44.998
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 276
Temperature: 1.250000
Total energy: -470.034942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.034942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.495059 (E_RNA)
where:
Base-Base interactions energy: -343.143
where: short stacking energy: -132.148
Base-Backbone interact. energy: -0.443
local terms energy: -127.829501
where:
bonds (distance) C4'-P energy: -18.856
bonds (distance) P-C4' energy: -21.027
flat angles C4'-P-C4' energy: -28.700
flat angles P-C4'-P energy: -18.253
tors. eta vs tors. theta energy: -40.993
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.921 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 276
Temperature: 1.300000
Total energy: -474.103052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.103052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.850216 (E_RNA)
where:
Base-Base interactions energy: -346.792
where: short stacking energy: -134.678
Base-Backbone interact. energy: -0.004
local terms energy: -128.053966
where:
bonds (distance) C4'-P energy: -16.150
bonds (distance) P-C4' energy: -20.718
flat angles C4'-P-C4' energy: -29.252
flat angles P-C4'-P energy: -19.878
tors. eta vs tors. theta energy: -42.055
Dist. restrs. and SS energy: 0.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 276
Temperature: 1.350000
Total energy: -391.496811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.496811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.476608 (E_RNA)
where:
Base-Base interactions energy: -281.613
where: short stacking energy: -93.261
Base-Backbone interact. energy: 0.957
local terms energy: -112.820099
where:
bonds (distance) C4'-P energy: -29.150
bonds (distance) P-C4' energy: -24.298
flat angles C4'-P-C4' energy: -15.512
flat angles P-C4'-P energy: -17.627
tors. eta vs tors. theta energy: -26.232
Dist. restrs. and SS energy: 1.980 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 277
Temperature: 0.900000
Total energy: -548.167941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.167941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.278815 (E_RNA)
where:
Base-Base interactions energy: -390.714
where: short stacking energy: -155.904
Base-Backbone interact. energy: 1.674
local terms energy: -159.909363
where:
bonds (distance) C4'-P energy: -27.881
bonds (distance) P-C4' energy: -27.105
flat angles C4'-P-C4' energy: -31.902
flat angles P-C4'-P energy: -24.225
tors. eta vs tors. theta energy: -48.796
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 277
Temperature: 0.950000
Total energy: -541.974686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.974686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.233830 (E_RNA)
where:
Base-Base interactions energy: -380.978
where: short stacking energy: -154.880
Base-Backbone interact. energy: -0.031
local terms energy: -161.224897
where:
bonds (distance) C4'-P energy: -26.467
bonds (distance) P-C4' energy: -27.965
flat angles C4'-P-C4' energy: -32.272
flat angles P-C4'-P energy: -25.832
tors. eta vs tors. theta energy: -48.689
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 277
Temperature: 1.000000
Total energy: -537.847577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.847577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.100284 (E_RNA)
where:
Base-Base interactions energy: -367.133
where: short stacking energy: -138.334
Base-Backbone interact. energy: -0.066
local terms energy: -170.901475
where:
bonds (distance) C4'-P energy: -28.765
bonds (distance) P-C4' energy: -32.227
flat angles C4'-P-C4' energy: -34.810
flat angles P-C4'-P energy: -26.290
tors. eta vs tors. theta energy: -48.810
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 277
Temperature: 1.050000
Total energy: -526.674552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.674552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.371712 (E_RNA)
where:
Base-Base interactions energy: -370.213
where: short stacking energy: -145.118
Base-Backbone interact. energy: -0.007
local terms energy: -157.151958
where:
bonds (distance) C4'-P energy: -27.565
bonds (distance) P-C4' energy: -30.202
flat angles C4'-P-C4' energy: -26.373
flat angles P-C4'-P energy: -25.173
tors. eta vs tors. theta energy: -47.839
Dist. restrs. and SS energy: 0.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 277
Temperature: 1.100000
Total energy: -517.107223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.107223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.786909 (E_RNA)
where:
Base-Base interactions energy: -364.164
where: short stacking energy: -142.395
Base-Backbone interact. energy: -0.051
local terms energy: -153.571975
where:
bonds (distance) C4'-P energy: -25.643
bonds (distance) P-C4' energy: -29.320
flat angles C4'-P-C4' energy: -31.016
flat angles P-C4'-P energy: -21.731
tors. eta vs tors. theta energy: -45.861
Dist. restrs. and SS energy: 0.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 277
Temperature: 1.150000
Total energy: -493.092673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.092673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.205931 (E_RNA)
where:
Base-Base interactions energy: -356.628
where: short stacking energy: -135.989
Base-Backbone interact. energy: -0.011
local terms energy: -136.566036
where:
bonds (distance) C4'-P energy: -23.292
bonds (distance) P-C4' energy: -26.997
flat angles C4'-P-C4' energy: -26.601
flat angles P-C4'-P energy: -18.869
tors. eta vs tors. theta energy: -40.807
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 277
Temperature: 1.200000
Total energy: -502.277744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.277744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.588706 (E_RNA)
where:
Base-Base interactions energy: -362.478
where: short stacking energy: -145.694
Base-Backbone interact. energy: -0.129
local terms energy: -139.981423
where:
bonds (distance) C4'-P energy: -16.669
bonds (distance) P-C4' energy: -24.268
flat angles C4'-P-C4' energy: -31.548
flat angles P-C4'-P energy: -20.554
tors. eta vs tors. theta energy: -46.943
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 277
Temperature: 1.250000
Total energy: -492.517159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.517159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.012152 (E_RNA)
where:
Base-Base interactions energy: -354.672
where: short stacking energy: -140.919
Base-Backbone interact. energy: -0.002
local terms energy: -138.338599
where:
bonds (distance) C4'-P energy: -25.106
bonds (distance) P-C4' energy: -27.213
flat angles C4'-P-C4' energy: -21.522
flat angles P-C4'-P energy: -17.637
tors. eta vs tors. theta energy: -46.861
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 277
Temperature: 1.300000
Total energy: -433.033358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.033358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.407310 (E_RNA)
where:
Base-Base interactions energy: -322.662
where: short stacking energy: -120.875
Base-Backbone interact. energy: -0.385
local terms energy: -112.360275
where:
bonds (distance) C4'-P energy: -14.899
bonds (distance) P-C4' energy: -17.097
flat angles C4'-P-C4' energy: -31.956
flat angles P-C4'-P energy: -13.947
tors. eta vs tors. theta energy: -34.462
Dist. restrs. and SS energy: 2.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 277
Temperature: 1.350000
Total energy: -405.301732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.301732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.930190 (E_RNA)
where:
Base-Base interactions energy: -285.947
where: short stacking energy: -92.562
Base-Backbone interact. energy: -0.554
local terms energy: -125.428299
where:
bonds (distance) C4'-P energy: -25.510
bonds (distance) P-C4' energy: -23.605
flat angles C4'-P-C4' energy: -23.688
flat angles P-C4'-P energy: -21.862
tors. eta vs tors. theta energy: -30.763
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: 1, replica: 1
=====================================
Write number: 278
Temperature: 0.900000
Total energy: -544.055232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.055232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.158319 (E_RNA)
where:
Base-Base interactions energy: -389.593
where: short stacking energy: -151.233
Base-Backbone interact. energy: -0.224
local terms energy: -154.341131
where:
bonds (distance) C4'-P energy: -32.068
bonds (distance) P-C4' energy: -24.614
flat angles C4'-P-C4' energy: -27.658
flat angles P-C4'-P energy: -23.660
tors. eta vs tors. theta energy: -46.342
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 278
Temperature: 0.950000
Total energy: -547.756820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.756820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.010601 (E_RNA)
where:
Base-Base interactions energy: -391.927
where: short stacking energy: -152.429
Base-Backbone interact. energy: 0.224
local terms energy: -156.488652
where:
bonds (distance) C4'-P energy: -24.365
bonds (distance) P-C4' energy: -26.494
flat angles C4'-P-C4' energy: -33.913
flat angles P-C4'-P energy: -24.175
tors. eta vs tors. theta energy: -47.541
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 278
Temperature: 1.000000
Total energy: -527.727450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.727450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.903180 (E_RNA)
where:
Base-Base interactions energy: -376.585
where: short stacking energy: -149.889
Base-Backbone interact. energy: -0.278
local terms energy: -151.040115
where:
bonds (distance) C4'-P energy: -25.084
bonds (distance) P-C4' energy: -29.115
flat angles C4'-P-C4' energy: -29.043
flat angles P-C4'-P energy: -20.231
tors. eta vs tors. theta energy: -47.567
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 278
Temperature: 1.050000
Total energy: -537.005292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.005292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.201685 (E_RNA)
where:
Base-Base interactions energy: -380.074
where: short stacking energy: -143.521
Base-Backbone interact. energy: -0.005
local terms energy: -157.122569
where:
bonds (distance) C4'-P energy: -25.998
bonds (distance) P-C4' energy: -27.555
flat angles C4'-P-C4' energy: -31.394
flat angles P-C4'-P energy: -24.254
tors. eta vs tors. theta energy: -47.922
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 278
Temperature: 1.100000
Total energy: -518.031459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.031459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.435836 (E_RNA)
where:
Base-Base interactions energy: -375.270
where: short stacking energy: -141.497
Base-Backbone interact. energy: -0.008
local terms energy: -143.158548
where:
bonds (distance) C4'-P energy: -21.130
bonds (distance) P-C4' energy: -26.270
flat angles C4'-P-C4' energy: -27.254
flat angles P-C4'-P energy: -22.202
tors. eta vs tors. theta energy: -46.302
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 278
Temperature: 1.150000
Total energy: -515.614469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.614469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.727786 (E_RNA)
where:
Base-Base interactions energy: -361.778
where: short stacking energy: -144.205
Base-Backbone interact. energy: -0.023
local terms energy: -153.926273
where:
bonds (distance) C4'-P energy: -25.301
bonds (distance) P-C4' energy: -22.775
flat angles C4'-P-C4' energy: -33.551
flat angles P-C4'-P energy: -24.398
tors. eta vs tors. theta energy: -47.901
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 278
Temperature: 1.200000
Total energy: -510.988655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.988655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.273447 (E_RNA)
where:
Base-Base interactions energy: -368.980
where: short stacking energy: -142.612
Base-Backbone interact. energy: -0.026
local terms energy: -143.125578
where:
bonds (distance) C4'-P energy: -14.704
bonds (distance) P-C4' energy: -31.513
flat angles C4'-P-C4' energy: -27.295
flat angles P-C4'-P energy: -22.548
tors. eta vs tors. theta energy: -47.066
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 278
Temperature: 1.250000
Total energy: -485.731596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.731596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.133405 (E_RNA)
where:
Base-Base interactions energy: -333.424
where: short stacking energy: -127.318
Base-Backbone interact. energy: -0.096
local terms energy: -153.613231
where:
bonds (distance) C4'-P energy: -25.123
bonds (distance) P-C4' energy: -32.905
flat angles C4'-P-C4' energy: -28.082
flat angles P-C4'-P energy: -23.582
tors. eta vs tors. theta energy: -43.922
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: 9, replica: 2
=====================================
Write number: 278
Temperature: 1.300000
Total energy: -436.713320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.713320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.193495 (E_RNA)
where:
Base-Base interactions energy: -325.142
where: short stacking energy: -121.747
Base-Backbone interact. energy: 0.119
local terms energy: -116.358085
where:
bonds (distance) C4'-P energy: -14.403
bonds (distance) P-C4' energy: -26.152
flat angles C4'-P-C4' energy: -26.351
flat angles P-C4'-P energy: -14.428
tors. eta vs tors. theta energy: -35.025
Dist. restrs. and SS energy: 3.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.188 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 278
Temperature: 1.350000
Total energy: -414.180761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.180761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.453491 (E_RNA)
where:
Base-Base interactions energy: -301.621
where: short stacking energy: -114.839
Base-Backbone interact. energy: -0.763
local terms energy: -118.069342
where:
bonds (distance) C4'-P energy: -16.207
bonds (distance) P-C4' energy: -23.530
flat angles C4'-P-C4' energy: -23.782
flat angles P-C4'-P energy: -18.549
tors. eta vs tors. theta energy: -36.001
Dist. restrs. and SS energy: 6.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 279
Temperature: 0.900000
Total energy: -543.827343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.827343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.984551 (E_RNA)
where:
Base-Base interactions energy: -396.887
where: short stacking energy: -154.492
Base-Backbone interact. energy: -0.003
local terms energy: -147.095040
where:
bonds (distance) C4'-P energy: -19.449
bonds (distance) P-C4' energy: -30.579
flat angles C4'-P-C4' energy: -27.048
flat angles P-C4'-P energy: -22.228
tors. eta vs tors. theta energy: -47.790
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: 2, replica: 3
=====================================
Write number: 279
Temperature: 0.950000
Total energy: -536.556375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.556375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.186426 (E_RNA)
where:
Base-Base interactions energy: -383.319
where: short stacking energy: -151.152
Base-Backbone interact. energy: -0.002
local terms energy: -153.865208
where:
bonds (distance) C4'-P energy: -23.661
bonds (distance) P-C4' energy: -33.833
flat angles C4'-P-C4' energy: -30.938
flat angles P-C4'-P energy: -20.824
tors. eta vs tors. theta energy: -44.610
Dist. restrs. and SS energy: 0.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 279
Temperature: 1.000000
Total energy: -538.112389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.112389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.443272 (E_RNA)
where:
Base-Base interactions energy: -383.223
where: short stacking energy: -155.086
Base-Backbone interact. energy: -0.168
local terms energy: -155.052448
where:
bonds (distance) C4'-P energy: -26.245
bonds (distance) P-C4' energy: -31.386
flat angles C4'-P-C4' energy: -28.832
flat angles P-C4'-P energy: -20.168
tors. eta vs tors. theta energy: -48.421
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 279
Temperature: 1.050000
Total energy: -532.320364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.320364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.667583 (E_RNA)
where:
Base-Base interactions energy: -382.026
where: short stacking energy: -150.189
Base-Backbone interact. energy: -0.002
local terms energy: -150.639589
where:
bonds (distance) C4'-P energy: -27.845
bonds (distance) P-C4' energy: -24.680
flat angles C4'-P-C4' energy: -29.155
flat angles P-C4'-P energy: -19.890
tors. eta vs tors. theta energy: -49.070
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: 5
=====================================
Write number: 279
Temperature: 1.100000
Total energy: -520.246530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.246530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.481658 (E_RNA)
where:
Base-Base interactions energy: -370.734
where: short stacking energy: -144.628
Base-Backbone interact. energy: -0.010
local terms energy: -152.183103
where:
bonds (distance) C4'-P energy: -24.750
bonds (distance) P-C4' energy: -26.859
flat angles C4'-P-C4' energy: -33.300
flat angles P-C4'-P energy: -21.058
tors. eta vs tors. theta energy: -46.216
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.446 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 279
Temperature: 1.150000
Total energy: -513.675107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.675107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.006048 (E_RNA)
where:
Base-Base interactions energy: -366.244
where: short stacking energy: -146.490
Base-Backbone interact. energy: -0.006
local terms energy: -147.756072
where:
bonds (distance) C4'-P energy: -20.119
bonds (distance) P-C4' energy: -31.078
flat angles C4'-P-C4' energy: -31.442
flat angles P-C4'-P energy: -17.395
tors. eta vs tors. theta energy: -47.722
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: 10
=====================================
Write number: 279
Temperature: 1.200000
Total energy: -492.066861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.066861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.178322 (E_RNA)
where:
Base-Base interactions energy: -355.225
where: short stacking energy: -127.884
Base-Backbone interact. energy: -0.083
local terms energy: -138.140431
where:
bonds (distance) C4'-P energy: -10.844
bonds (distance) P-C4' energy: -28.003
flat angles C4'-P-C4' energy: -29.285
flat angles P-C4'-P energy: -24.564
tors. eta vs tors. theta energy: -45.444
Dist. restrs. and SS energy: 1.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 279
Temperature: 1.250000
Total energy: -470.280873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.280873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.808478 (E_RNA)
where:
Base-Base interactions energy: -339.522
where: short stacking energy: -120.638
Base-Backbone interact. energy: -0.168
local terms energy: -131.118321
where:
bonds (distance) C4'-P energy: -27.986
bonds (distance) P-C4' energy: -12.836
flat angles C4'-P-C4' energy: -30.369
flat angles P-C4'-P energy: -19.830
tors. eta vs tors. theta energy: -40.097
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 279
Temperature: 1.300000
Total energy: -454.620726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.620726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.718627 (E_RNA)
where:
Base-Base interactions energy: -331.622
where: short stacking energy: -125.402
Base-Backbone interact. energy: -0.085
local terms energy: -124.322493
where:
bonds (distance) C4'-P energy: -19.618
bonds (distance) P-C4' energy: -24.781
flat angles C4'-P-C4' energy: -28.580
flat angles P-C4'-P energy: -11.734
tors. eta vs tors. theta energy: -39.609
Dist. restrs. and SS energy: 1.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 279
Temperature: 1.350000
Total energy: -394.328185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.328185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.108669 (E_RNA)
where:
Base-Base interactions energy: -285.772
where: short stacking energy: -105.437
Base-Backbone interact. energy: -0.096
local terms energy: -110.240600
where:
bonds (distance) C4'-P energy: -23.718
bonds (distance) P-C4' energy: -30.459
flat angles C4'-P-C4' energy: -17.570
flat angles P-C4'-P energy: -8.954
tors. eta vs tors. theta energy: -29.540
Dist. restrs. and SS energy: 1.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 280
Temperature: 0.900000
Total energy: -548.658162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.658162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.892129 (E_RNA)
where:
Base-Base interactions energy: -387.744
where: short stacking energy: -158.493
Base-Backbone interact. energy: -0.062
local terms energy: -161.085933
where:
bonds (distance) C4'-P energy: -24.558
bonds (distance) P-C4' energy: -25.628
flat angles C4'-P-C4' energy: -33.328
flat angles P-C4'-P energy: -27.535
tors. eta vs tors. theta energy: -50.037
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 280
Temperature: 0.950000
Total energy: -539.463713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.463713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.902540 (E_RNA)
where:
Base-Base interactions energy: -382.652
where: short stacking energy: -148.627
Base-Backbone interact. energy: -0.241
local terms energy: -157.009884
where:
bonds (distance) C4'-P energy: -28.684
bonds (distance) P-C4' energy: -27.782
flat angles C4'-P-C4' energy: -29.221
flat angles P-C4'-P energy: -23.896
tors. eta vs tors. theta energy: -47.426
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 280
Temperature: 1.000000
Total energy: -539.933361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.933361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.352681 (E_RNA)
where:
Base-Base interactions energy: -380.936
where: short stacking energy: -149.653
Base-Backbone interact. energy: -0.002
local terms energy: -159.414837
where:
bonds (distance) C4'-P energy: -27.391
bonds (distance) P-C4' energy: -31.224
flat angles C4'-P-C4' energy: -30.071
flat angles P-C4'-P energy: -22.125
tors. eta vs tors. theta energy: -48.603
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 280
Temperature: 1.050000
Total energy: -527.628845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.628845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.026612 (E_RNA)
where:
Base-Base interactions energy: -374.693
where: short stacking energy: -144.978
Base-Backbone interact. energy: -0.306
local terms energy: -153.027771
where:
bonds (distance) C4'-P energy: -26.127
bonds (distance) P-C4' energy: -25.838
flat angles C4'-P-C4' energy: -26.919
flat angles P-C4'-P energy: -24.484
tors. eta vs tors. theta energy: -49.660
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 280
Temperature: 1.100000
Total energy: -525.584013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.584013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.088700 (E_RNA)
where:
Base-Base interactions energy: -377.510
where: short stacking energy: -147.590
Base-Backbone interact. energy: -0.001
local terms energy: -148.577372
where:
bonds (distance) C4'-P energy: -24.136
bonds (distance) P-C4' energy: -26.975
flat angles C4'-P-C4' energy: -27.894
flat angles P-C4'-P energy: -22.568
tors. eta vs tors. theta energy: -47.005
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 280
Temperature: 1.150000
Total energy: -507.160563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.160563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.571859 (E_RNA)
where:
Base-Base interactions energy: -360.684
where: short stacking energy: -142.558
Base-Backbone interact. energy: -0.005
local terms energy: -146.882555
where:
bonds (distance) C4'-P energy: -26.562
bonds (distance) P-C4' energy: -21.743
flat angles C4'-P-C4' energy: -31.551
flat angles P-C4'-P energy: -16.869
tors. eta vs tors. theta energy: -50.159
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 280
Temperature: 1.200000
Total energy: -472.836241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.836241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.318631 (E_RNA)
where:
Base-Base interactions energy: -341.766
where: short stacking energy: -123.079
Base-Backbone interact. energy: -1.072
local terms energy: -130.480673
where:
bonds (distance) C4'-P energy: -30.615
bonds (distance) P-C4' energy: -26.601
flat angles C4'-P-C4' energy: -21.283
flat angles P-C4'-P energy: -11.965
tors. eta vs tors. theta energy: -40.017
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: 10
=====================================
Write number: 280
Temperature: 1.250000
Total energy: -480.716514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.716514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.531314 (E_RNA)
where:
Base-Base interactions energy: -351.807
where: short stacking energy: -134.083
Base-Backbone interact. energy: 0.674
local terms energy: -132.935949
where:
bonds (distance) C4'-P energy: -22.727
bonds (distance) P-C4' energy: -24.420
flat angles C4'-P-C4' energy: -20.694
flat angles P-C4'-P energy: -22.610
tors. eta vs tors. theta energy: -42.485
Dist. restrs. and SS energy: 0.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.537 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 280
Temperature: 1.300000
Total energy: -402.679532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.679532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.981633 (E_RNA)
where:
Base-Base interactions energy: -285.240
where: short stacking energy: -106.285
Base-Backbone interact. energy: -0.378
local terms energy: -119.364230
where:
bonds (distance) C4'-P energy: -22.711
bonds (distance) P-C4' energy: -25.619
flat angles C4'-P-C4' energy: -27.335
flat angles P-C4'-P energy: -8.000
tors. eta vs tors. theta energy: -35.699
Dist. restrs. and SS energy: 2.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 280
Temperature: 1.350000
Total energy: -439.769913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.769913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.119437 (E_RNA)
where:
Base-Base interactions energy: -324.684
where: short stacking energy: -121.756
Base-Backbone interact. energy: 0.944
local terms energy: -117.379424
where:
bonds (distance) C4'-P energy: -19.539
bonds (distance) P-C4' energy: -22.710
flat angles C4'-P-C4' energy: -20.760
flat angles P-C4'-P energy: -19.994
tors. eta vs tors. theta energy: -34.377
Dist. restrs. and SS energy: 1.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 281
Temperature: 0.900000
Total energy: -547.197811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.197811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.435899 (E_RNA)
where:
Base-Base interactions energy: -385.642
where: short stacking energy: -156.852
Base-Backbone interact. energy: -0.015
local terms energy: -161.778703
where:
bonds (distance) C4'-P energy: -25.704
bonds (distance) P-C4' energy: -28.158
flat angles C4'-P-C4' energy: -34.300
flat angles P-C4'-P energy: -24.123
tors. eta vs tors. theta energy: -49.494
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 281
Temperature: 0.950000
Total energy: -544.280909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.280909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.532158 (E_RNA)
where:
Base-Base interactions energy: -384.849
where: short stacking energy: -155.323
Base-Backbone interact. energy: -0.013
local terms energy: -159.669814
where:
bonds (distance) C4'-P energy: -23.573
bonds (distance) P-C4' energy: -33.368
flat angles C4'-P-C4' energy: -30.314
flat angles P-C4'-P energy: -23.539
tors. eta vs tors. theta energy: -48.876
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 281
Temperature: 1.000000
Total energy: -527.951959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.951959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.083290 (E_RNA)
where:
Base-Base interactions energy: -376.105
where: short stacking energy: -145.062
Base-Backbone interact. energy: -0.001
local terms energy: -151.977300
where:
bonds (distance) C4'-P energy: -28.365
bonds (distance) P-C4' energy: -26.927
flat angles C4'-P-C4' energy: -26.653
flat angles P-C4'-P energy: -23.274
tors. eta vs tors. theta energy: -46.758
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 281
Temperature: 1.050000
Total energy: -530.305611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.305611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.237333 (E_RNA)
where:
Base-Base interactions energy: -378.440
where: short stacking energy: -150.947
Base-Backbone interact. energy: -0.018
local terms energy: -153.682471
where:
bonds (distance) C4'-P energy: -28.575
bonds (distance) P-C4' energy: -24.802
flat angles C4'-P-C4' energy: -31.322
flat angles P-C4'-P energy: -17.472
tors. eta vs tors. theta energy: -51.512
Dist. restrs. and SS energy: 0.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.903 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 281
Temperature: 1.100000
Total energy: -525.065078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.065078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.403835 (E_RNA)
where:
Base-Base interactions energy: -376.634
where: short stacking energy: -147.807
Base-Backbone interact. energy: -0.003
local terms energy: -148.766374
where:
bonds (distance) C4'-P energy: -26.437
bonds (distance) P-C4' energy: -23.496
flat angles C4'-P-C4' energy: -31.614
flat angles P-C4'-P energy: -22.188
tors. eta vs tors. theta energy: -45.031
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 281
Temperature: 1.150000
Total energy: -500.562003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.562003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.007788 (E_RNA)
where:
Base-Base interactions energy: -361.783
where: short stacking energy: -141.413
Base-Backbone interact. energy: -0.223
local terms energy: -139.109228
where:
bonds (distance) C4'-P energy: -21.677
bonds (distance) P-C4' energy: -24.197
flat angles C4'-P-C4' energy: -29.725
flat angles P-C4'-P energy: -19.695
tors. eta vs tors. theta energy: -43.815
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 281
Temperature: 1.200000
Total energy: -463.132062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.132062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.523961 (E_RNA)
where:
Base-Base interactions energy: -339.504
where: short stacking energy: -134.242
Base-Backbone interact. energy: -0.598
local terms energy: -127.842587
where:
bonds (distance) C4'-P energy: -15.532
bonds (distance) P-C4' energy: -23.865
flat angles C4'-P-C4' energy: -30.233
flat angles P-C4'-P energy: -17.010
tors. eta vs tors. theta energy: -41.202
Dist. restrs. and SS energy: 4.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 281
Temperature: 1.250000
Total energy: -484.639636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.639636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.075474 (E_RNA)
where:
Base-Base interactions energy: -359.934
where: short stacking energy: -138.383
Base-Backbone interact. energy: -0.006
local terms energy: -126.081674
where:
bonds (distance) C4'-P energy: -16.607
bonds (distance) P-C4' energy: -27.930
flat angles C4'-P-C4' energy: -27.312
flat angles P-C4'-P energy: -13.256
tors. eta vs tors. theta energy: -40.977
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 281
Temperature: 1.300000
Total energy: -427.665408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.665408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.718610 (E_RNA)
where:
Base-Base interactions energy: -305.766
where: short stacking energy: -107.427
Base-Backbone interact. energy: 0.668
local terms energy: -124.621359
where:
bonds (distance) C4'-P energy: -21.337
bonds (distance) P-C4' energy: -25.699
flat angles C4'-P-C4' energy: -31.051
flat angles P-C4'-P energy: -15.480
tors. eta vs tors. theta energy: -31.054
Dist. restrs. and SS energy: 2.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 281
Temperature: 1.350000
Total energy: -411.168965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.168965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.320104 (E_RNA)
where:
Base-Base interactions energy: -303.155
where: short stacking energy: -113.356
Base-Backbone interact. energy: -0.668
local terms energy: -110.497543
where:
bonds (distance) C4'-P energy: -13.483
bonds (distance) P-C4' energy: -21.677
flat angles C4'-P-C4' energy: -25.283
flat angles P-C4'-P energy: -17.898
tors. eta vs tors. theta energy: -32.157
Dist. restrs. and SS energy: 3.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 282
Temperature: 0.900000
Total energy: -550.755591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.755591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.329924 (E_RNA)
where:
Base-Base interactions energy: -386.287
where: short stacking energy: -149.780
Base-Backbone interact. energy: -0.002
local terms energy: -165.041254
where:
bonds (distance) C4'-P energy: -30.114
bonds (distance) P-C4' energy: -31.533
flat angles C4'-P-C4' energy: -31.116
flat angles P-C4'-P energy: -25.638
tors. eta vs tors. theta energy: -46.640
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 282
Temperature: 0.950000
Total energy: -535.759009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.759009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.004240 (E_RNA)
where:
Base-Base interactions energy: -378.321
where: short stacking energy: -148.548
Base-Backbone interact. energy: -0.002
local terms energy: -158.175562
where:
bonds (distance) C4'-P energy: -26.400
bonds (distance) P-C4' energy: -30.604
flat angles C4'-P-C4' energy: -31.077
flat angles P-C4'-P energy: -24.807
tors. eta vs tors. theta energy: -45.287
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 282
Temperature: 1.000000
Total energy: -523.487236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.487236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.682844 (E_RNA)
where:
Base-Base interactions energy: -379.988
where: short stacking energy: -151.165
Base-Backbone interact. energy: -0.001
local terms energy: -144.693695
where:
bonds (distance) C4'-P energy: -22.801
bonds (distance) P-C4' energy: -27.324
flat angles C4'-P-C4' energy: -28.556
flat angles P-C4'-P energy: -18.194
tors. eta vs tors. theta energy: -47.818
Dist. restrs. and SS energy: 1.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 282
Temperature: 1.050000
Total energy: -514.844200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.844200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.523725 (E_RNA)
where:
Base-Base interactions energy: -368.682
where: short stacking energy: -143.357
Base-Backbone interact. energy: -0.017
local terms energy: -146.825638
where:
bonds (distance) C4'-P energy: -29.231
bonds (distance) P-C4' energy: -19.512
flat angles C4'-P-C4' energy: -30.544
flat angles P-C4'-P energy: -21.702
tors. eta vs tors. theta energy: -45.837
Dist. restrs. and SS energy: 0.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 282
Temperature: 1.100000
Total energy: -521.460773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.460773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.838196 (E_RNA)
where:
Base-Base interactions energy: -365.640
where: short stacking energy: -150.575
Base-Backbone interact. energy: -0.480
local terms energy: -156.412399
where:
bonds (distance) C4'-P energy: -30.435
bonds (distance) P-C4' energy: -28.006
flat angles C4'-P-C4' energy: -27.592
flat angles P-C4'-P energy: -20.503
tors. eta vs tors. theta energy: -49.877
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 282
Temperature: 1.150000
Total energy: -507.874739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.874739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.180932 (E_RNA)
where:
Base-Base interactions energy: -362.905
where: short stacking energy: -136.634
Base-Backbone interact. energy: -0.002
local terms energy: -145.273931
where:
bonds (distance) C4'-P energy: -21.402
bonds (distance) P-C4' energy: -29.067
flat angles C4'-P-C4' energy: -30.358
flat angles P-C4'-P energy: -21.489
tors. eta vs tors. theta energy: -42.957
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: 2
=====================================
Write number: 282
Temperature: 1.200000
Total energy: -470.596368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.596368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.863909 (E_RNA)
where:
Base-Base interactions energy: -345.586
where: short stacking energy: -127.803
Base-Backbone interact. energy: 2.145
local terms energy: -132.422703
where:
bonds (distance) C4'-P energy: -23.284
bonds (distance) P-C4' energy: -20.359
flat angles C4'-P-C4' energy: -27.879
flat angles P-C4'-P energy: -21.371
tors. eta vs tors. theta energy: -39.530
Dist. restrs. and SS energy: 5.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 282
Temperature: 1.250000
Total energy: -469.781586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.781586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.899741 (E_RNA)
where:
Base-Base interactions energy: -340.531
where: short stacking energy: -135.609
Base-Backbone interact. energy: -0.502
local terms energy: -130.867404
where:
bonds (distance) C4'-P energy: -23.867
bonds (distance) P-C4' energy: -27.410
flat angles C4'-P-C4' energy: -24.542
flat angles P-C4'-P energy: -13.365
tors. eta vs tors. theta energy: -41.684
Dist. restrs. and SS energy: 2.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 282
Temperature: 1.300000
Total energy: -425.670311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.670311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.711806 (E_RNA)
where:
Base-Base interactions energy: -298.939
where: short stacking energy: -111.613
Base-Backbone interact. energy: -0.425
local terms energy: -128.348675
where:
bonds (distance) C4'-P energy: -24.114
bonds (distance) P-C4' energy: -21.386
flat angles C4'-P-C4' energy: -26.464
flat angles P-C4'-P energy: -21.269
tors. eta vs tors. theta energy: -35.115
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: 10, replica: 4
=====================================
Write number: 282
Temperature: 1.350000
Total energy: -420.983052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.983052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.900929 (E_RNA)
where:
Base-Base interactions energy: -315.902
where: short stacking energy: -120.798
Base-Backbone interact. energy: -0.023
local terms energy: -106.139519
where:
bonds (distance) C4'-P energy: -26.018
bonds (distance) P-C4' energy: -16.989
flat angles C4'-P-C4' energy: -16.252
flat angles P-C4'-P energy: -14.147
tors. eta vs tors. theta energy: -32.733
Dist. restrs. and SS energy: 0.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 283
Temperature: 0.900000
Total energy: -546.565217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.565217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.689646 (E_RNA)
where:
Base-Base interactions energy: -388.938
where: short stacking energy: -149.600
Base-Backbone interact. energy: -0.011
local terms energy: -157.858251
where:
bonds (distance) C4'-P energy: -26.983
bonds (distance) P-C4' energy: -30.447
flat angles C4'-P-C4' energy: -32.593
flat angles P-C4'-P energy: -21.495
tors. eta vs tors. theta energy: -46.340
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 283
Temperature: 0.950000
Total energy: -551.019439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.019439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.550103 (E_RNA)
where:
Base-Base interactions energy: -387.823
where: short stacking energy: -155.805
Base-Backbone interact. energy: -0.002
local terms energy: -164.498488
where:
bonds (distance) C4'-P energy: -27.982
bonds (distance) P-C4' energy: -31.785
flat angles C4'-P-C4' energy: -32.766
flat angles P-C4'-P energy: -21.136
tors. eta vs tors. theta energy: -50.829
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 283
Temperature: 1.000000
Total energy: -541.271249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.271249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.364434 (E_RNA)
where:
Base-Base interactions energy: -387.346
where: short stacking energy: -152.186
Base-Backbone interact. energy: -0.041
local terms energy: -153.977372
where:
bonds (distance) C4'-P energy: -25.986
bonds (distance) P-C4' energy: -26.307
flat angles C4'-P-C4' energy: -28.894
flat angles P-C4'-P energy: -24.874
tors. eta vs tors. theta energy: -47.916
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 283
Temperature: 1.050000
Total energy: -528.620917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.620917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.045404 (E_RNA)
where:
Base-Base interactions energy: -375.991
where: short stacking energy: -153.793
Base-Backbone interact. energy: -0.272
local terms energy: -152.781859
where:
bonds (distance) C4'-P energy: -24.304
bonds (distance) P-C4' energy: -31.605
flat angles C4'-P-C4' energy: -29.696
flat angles P-C4'-P energy: -18.776
tors. eta vs tors. theta energy: -48.401
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: 5
=====================================
Write number: 283
Temperature: 1.100000
Total energy: -514.796074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.796074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.807176 (E_RNA)
where:
Base-Base interactions energy: -372.959
where: short stacking energy: -150.302
Base-Backbone interact. energy: -0.114
local terms energy: -142.734644
where:
bonds (distance) C4'-P energy: -27.207
bonds (distance) P-C4' energy: -20.071
flat angles C4'-P-C4' energy: -32.478
flat angles P-C4'-P energy: -20.644
tors. eta vs tors. theta energy: -42.333
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: 6, replica: 8
=====================================
Write number: 283
Temperature: 1.150000
Total energy: -525.979140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.979140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.300766 (E_RNA)
where:
Base-Base interactions energy: -362.848
where: short stacking energy: -141.455
Base-Backbone interact. energy: -0.267
local terms energy: -163.185379
where:
bonds (distance) C4'-P energy: -25.135
bonds (distance) P-C4' energy: -33.173
flat angles C4'-P-C4' energy: -32.909
flat angles P-C4'-P energy: -24.226
tors. eta vs tors. theta energy: -47.742
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 283
Temperature: 1.200000
Total energy: -468.962602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.962602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.806141 (E_RNA)
where:
Base-Base interactions energy: -334.932
where: short stacking energy: -135.043
Base-Backbone interact. energy: -0.498
local terms energy: -137.376046
where:
bonds (distance) C4'-P energy: -24.633
bonds (distance) P-C4' energy: -21.122
flat angles C4'-P-C4' energy: -29.773
flat angles P-C4'-P energy: -20.683
tors. eta vs tors. theta energy: -41.165
Dist. restrs. and SS energy: 3.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 283
Temperature: 1.250000
Total energy: -481.796559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.796559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.265572 (E_RNA)
where:
Base-Base interactions energy: -343.489
where: short stacking energy: -133.844
Base-Backbone interact. energy: -0.011
local terms energy: -138.765815
where:
bonds (distance) C4'-P energy: -24.600
bonds (distance) P-C4' energy: -25.377
flat angles C4'-P-C4' energy: -31.320
flat angles P-C4'-P energy: -14.649
tors. eta vs tors. theta energy: -42.820
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 283
Temperature: 1.300000
Total energy: -407.577443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.577443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.831587 (E_RNA)
where:
Base-Base interactions energy: -292.362
where: short stacking energy: -116.093
Base-Backbone interact. energy: -0.368
local terms energy: -118.102358
where:
bonds (distance) C4'-P energy: -23.574
bonds (distance) P-C4' energy: -20.105
flat angles C4'-P-C4' energy: -26.194
flat angles P-C4'-P energy: -13.206
tors. eta vs tors. theta energy: -35.024
Dist. restrs. and SS energy: 3.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 283
Temperature: 1.350000
Total energy: -436.351559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.351559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.235237 (E_RNA)
where:
Base-Base interactions energy: -320.327
where: short stacking energy: -111.680
Base-Backbone interact. energy: -0.081
local terms energy: -117.827312
where:
bonds (distance) C4'-P energy: -22.367
bonds (distance) P-C4' energy: -23.265
flat angles C4'-P-C4' energy: -25.262
flat angles P-C4'-P energy: -8.277
tors. eta vs tors. theta energy: -38.657
Dist. restrs. and SS energy: 1.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 284
Temperature: 0.900000
Total energy: -548.674218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.674218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.888745 (E_RNA)
where:
Base-Base interactions energy: -386.960
where: short stacking energy: -153.597
Base-Backbone interact. energy: -0.002
local terms energy: -162.116321
where:
bonds (distance) C4'-P energy: -25.792
bonds (distance) P-C4' energy: -25.336
flat angles C4'-P-C4' energy: -36.473
flat angles P-C4'-P energy: -25.713
tors. eta vs tors. theta energy: -48.803
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 284
Temperature: 0.950000
Total energy: -551.528059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.528059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.645399 (E_RNA)
where:
Base-Base interactions energy: -389.730
where: short stacking energy: -154.112
Base-Backbone interact. energy: -0.049
local terms energy: -165.138738
where:
bonds (distance) C4'-P energy: -28.248
bonds (distance) P-C4' energy: -30.230
flat angles C4'-P-C4' energy: -31.635
flat angles P-C4'-P energy: -25.043
tors. eta vs tors. theta energy: -49.982
Dist. restrs. and SS energy: 1.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.272 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 284
Temperature: 1.000000
Total energy: -525.889619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.889619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.072313 (E_RNA)
where:
Base-Base interactions energy: -368.021
where: short stacking energy: -142.774
Base-Backbone interact. energy: -0.008
local terms energy: -158.043404
where:
bonds (distance) C4'-P energy: -30.784
bonds (distance) P-C4' energy: -26.344
flat angles C4'-P-C4' energy: -28.257
flat angles P-C4'-P energy: -22.755
tors. eta vs tors. theta energy: -49.904
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 284
Temperature: 1.050000
Total energy: -521.485155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.485155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.845864 (E_RNA)
where:
Base-Base interactions energy: -368.058
where: short stacking energy: -145.132
Base-Backbone interact. energy: 0.047
local terms energy: -154.905501
where:
bonds (distance) C4'-P energy: -27.921
bonds (distance) P-C4' energy: -23.132
flat angles C4'-P-C4' energy: -30.518
flat angles P-C4'-P energy: -26.723
tors. eta vs tors. theta energy: -46.612
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.071 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 284
Temperature: 1.100000
Total energy: -523.128152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.128152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.721052 (E_RNA)
where:
Base-Base interactions energy: -366.591
where: short stacking energy: -141.283
Base-Backbone interact. energy: 1.253
local terms energy: -158.382746
where:
bonds (distance) C4'-P energy: -30.166
bonds (distance) P-C4' energy: -27.393
flat angles C4'-P-C4' energy: -32.327
flat angles P-C4'-P energy: -21.340
tors. eta vs tors. theta energy: -47.158
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 284
Temperature: 1.150000
Total energy: -511.666366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.666366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.907176 (E_RNA)
where:
Base-Base interactions energy: -375.728
where: short stacking energy: -145.689
Base-Backbone interact. energy: -0.001
local terms energy: -136.177720
where:
bonds (distance) C4'-P energy: -20.444
bonds (distance) P-C4' energy: -13.962
flat angles C4'-P-C4' energy: -30.864
flat angles P-C4'-P energy: -26.884
tors. eta vs tors. theta energy: -44.023
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 284
Temperature: 1.200000
Total energy: -461.886135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.886135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.516360 (E_RNA)
where:
Base-Base interactions energy: -333.189
where: short stacking energy: -123.427
Base-Backbone interact. energy: -0.028
local terms energy: -129.299090
where:
bonds (distance) C4'-P energy: -22.624
bonds (distance) P-C4' energy: -30.740
flat angles C4'-P-C4' energy: -25.914
flat angles P-C4'-P energy: -9.586
tors. eta vs tors. theta energy: -40.435
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: 8, replica: 2
=====================================
Write number: 284
Temperature: 1.250000
Total energy: -450.249684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.249684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.000564 (E_RNA)
where:
Base-Base interactions energy: -326.913
where: short stacking energy: -123.426
Base-Backbone interact. energy: -0.086
local terms energy: -127.537859
where:
bonds (distance) C4'-P energy: -21.558
bonds (distance) P-C4' energy: -20.078
flat angles C4'-P-C4' energy: -28.485
flat angles P-C4'-P energy: -18.806
tors. eta vs tors. theta energy: -38.611
Dist. restrs. and SS energy: 2.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.536 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 284
Temperature: 1.300000
Total energy: -490.584455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.584455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.051461 (E_RNA)
where:
Base-Base interactions energy: -357.097
where: short stacking energy: -131.303
Base-Backbone interact. energy: -0.021
local terms energy: -133.933401
where:
bonds (distance) C4'-P energy: -22.950
bonds (distance) P-C4' energy: -18.764
flat angles C4'-P-C4' energy: -29.505
flat angles P-C4'-P energy: -19.314
tors. eta vs tors. theta energy: -43.400
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 284
Temperature: 1.350000
Total energy: -388.440877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.440877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.870030 (E_RNA)
where:
Base-Base interactions energy: -280.464
where: short stacking energy: -103.566
Base-Backbone interact. energy: -0.172
local terms energy: -111.234468
where:
bonds (distance) C4'-P energy: -18.423
bonds (distance) P-C4' energy: -22.632
flat angles C4'-P-C4' energy: -16.678
flat angles P-C4'-P energy: -21.474
tors. eta vs tors. theta energy: -32.028
Dist. restrs. and SS energy: 3.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 285
Temperature: 0.900000
Total energy: -547.958203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.958203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.204481 (E_RNA)
where:
Base-Base interactions energy: -380.911
where: short stacking energy: -154.769
Base-Backbone interact. energy: -0.009
local terms energy: -167.285176
where:
bonds (distance) C4'-P energy: -31.514
bonds (distance) P-C4' energy: -30.627
flat angles C4'-P-C4' energy: -31.682
flat angles P-C4'-P energy: -23.957
tors. eta vs tors. theta energy: -49.505
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 285
Temperature: 0.950000
Total energy: -543.110810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.110810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.463436 (E_RNA)
where:
Base-Base interactions energy: -377.876
where: short stacking energy: -144.967
Base-Backbone interact. energy: -0.000
local terms energy: -165.586960
where:
bonds (distance) C4'-P energy: -31.786
bonds (distance) P-C4' energy: -30.922
flat angles C4'-P-C4' energy: -35.153
flat angles P-C4'-P energy: -21.549
tors. eta vs tors. theta energy: -46.177
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 285
Temperature: 1.000000
Total energy: -524.675931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.675931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.754964 (E_RNA)
where:
Base-Base interactions energy: -382.114
where: short stacking energy: -144.933
Base-Backbone interact. energy: -0.004
local terms energy: -142.636839
where:
bonds (distance) C4'-P energy: -24.381
bonds (distance) P-C4' energy: -26.572
flat angles C4'-P-C4' energy: -23.373
flat angles P-C4'-P energy: -20.648
tors. eta vs tors. theta energy: -47.662
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 285
Temperature: 1.050000
Total energy: -526.725411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.725411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.863784 (E_RNA)
where:
Base-Base interactions energy: -380.140
where: short stacking energy: -152.229
Base-Backbone interact. energy: -0.015
local terms energy: -146.709182
where:
bonds (distance) C4'-P energy: -30.235
bonds (distance) P-C4' energy: -26.640
flat angles C4'-P-C4' energy: -22.121
flat angles P-C4'-P energy: -18.279
tors. eta vs tors. theta energy: -49.435
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 285
Temperature: 1.100000
Total energy: -520.087553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.087553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.686862 (E_RNA)
where:
Base-Base interactions energy: -371.784
where: short stacking energy: -153.268
Base-Backbone interact. energy: -0.183
local terms energy: -148.719248
where:
bonds (distance) C4'-P energy: -22.446
bonds (distance) P-C4' energy: -26.419
flat angles C4'-P-C4' energy: -29.936
flat angles P-C4'-P energy: -21.823
tors. eta vs tors. theta energy: -48.095
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: 5
=====================================
Write number: 285
Temperature: 1.150000
Total energy: -504.827415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.827415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.749506 (E_RNA)
where:
Base-Base interactions energy: -363.955
where: short stacking energy: -137.591
Base-Backbone interact. energy: -0.187
local terms energy: -141.894663
where:
bonds (distance) C4'-P energy: -23.244
bonds (distance) P-C4' energy: -24.385
flat angles C4'-P-C4' energy: -26.179
flat angles P-C4'-P energy: -22.206
tors. eta vs tors. theta energy: -45.881
Dist. restrs. and SS energy: 0.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 285
Temperature: 1.200000
Total energy: -474.770860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.770860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.958139 (E_RNA)
where:
Base-Base interactions energy: -350.349
where: short stacking energy: -137.410
Base-Backbone interact. energy: -0.285
local terms energy: -125.323984
where:
bonds (distance) C4'-P energy: -22.799
bonds (distance) P-C4' energy: -21.317
flat angles C4'-P-C4' energy: -23.825
flat angles P-C4'-P energy: -15.398
tors. eta vs tors. theta energy: -41.985
Dist. restrs. and SS energy: 1.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 285
Temperature: 1.250000
Total energy: -484.618909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.618909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.315465 (E_RNA)
where:
Base-Base interactions energy: -338.957
where: short stacking energy: -128.559
Base-Backbone interact. energy: -0.465
local terms energy: -145.893890
where:
bonds (distance) C4'-P energy: -29.390
bonds (distance) P-C4' energy: -24.607
flat angles C4'-P-C4' energy: -27.899
flat angles P-C4'-P energy: -20.191
tors. eta vs tors. theta energy: -43.807
Dist. restrs. and SS energy: 0.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 285
Temperature: 1.300000
Total energy: -446.063888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.063888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.330806 (E_RNA)
where:
Base-Base interactions energy: -329.737
where: short stacking energy: -125.407
Base-Backbone interact. energy: -0.295
local terms energy: -120.298846
where:
bonds (distance) C4'-P energy: -15.222
bonds (distance) P-C4' energy: -25.076
flat angles C4'-P-C4' energy: -23.962
flat angles P-C4'-P energy: -16.995
tors. eta vs tors. theta energy: -39.044
Dist. restrs. and SS energy: 4.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 285
Temperature: 1.350000
Total energy: -407.046088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.046088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.792037 (E_RNA)
where:
Base-Base interactions energy: -282.244
where: short stacking energy: -101.408
Base-Backbone interact. energy: -1.230
local terms energy: -126.318136
where:
bonds (distance) C4'-P energy: -25.978
bonds (distance) P-C4' energy: -21.734
flat angles C4'-P-C4' energy: -28.572
flat angles P-C4'-P energy: -19.169
tors. eta vs tors. theta energy: -30.866
Dist. restrs. and SS energy: 2.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 286
Temperature: 0.900000
Total energy: -550.334633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.334633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.651780 (E_RNA)
where:
Base-Base interactions energy: -386.267
where: short stacking energy: -150.403
Base-Backbone interact. energy: -0.001
local terms energy: -164.383570
where:
bonds (distance) C4'-P energy: -28.853
bonds (distance) P-C4' energy: -29.318
flat angles C4'-P-C4' energy: -32.834
flat angles P-C4'-P energy: -23.970
tors. eta vs tors. theta energy: -49.408
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 286
Temperature: 0.950000
Total energy: -531.956115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.956115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.126555 (E_RNA)
where:
Base-Base interactions energy: -379.116
where: short stacking energy: -143.029
Base-Backbone interact. energy: -0.020
local terms energy: -153.075379
where:
bonds (distance) C4'-P energy: -27.218
bonds (distance) P-C4' energy: -24.005
flat angles C4'-P-C4' energy: -30.104
flat angles P-C4'-P energy: -23.986
tors. eta vs tors. theta energy: -47.762
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 286
Temperature: 1.000000
Total energy: -534.000809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.000809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.169315 (E_RNA)
where:
Base-Base interactions energy: -382.700
where: short stacking energy: -148.439
Base-Backbone interact. energy: -0.003
local terms energy: -152.466537
where:
bonds (distance) C4'-P energy: -27.407
bonds (distance) P-C4' energy: -27.197
flat angles C4'-P-C4' energy: -30.324
flat angles P-C4'-P energy: -22.111
tors. eta vs tors. theta energy: -45.429
Dist. restrs. and SS energy: 1.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 286
Temperature: 1.050000
Total energy: -522.357914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.357914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.455493 (E_RNA)
where:
Base-Base interactions energy: -383.845
where: short stacking energy: -148.725
Base-Backbone interact. energy: -0.022
local terms energy: -138.588441
where:
bonds (distance) C4'-P energy: -17.426
bonds (distance) P-C4' energy: -24.090
flat angles C4'-P-C4' energy: -28.736
flat angles P-C4'-P energy: -22.332
tors. eta vs tors. theta energy: -46.004
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 286
Temperature: 1.100000
Total energy: -521.299713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.299713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.491141 (E_RNA)
where:
Base-Base interactions energy: -369.624
where: short stacking energy: -142.920
Base-Backbone interact. energy: -0.013
local terms energy: -153.027065
where:
bonds (distance) C4'-P energy: -25.560
bonds (distance) P-C4' energy: -27.896
flat angles C4'-P-C4' energy: -28.193
flat angles P-C4'-P energy: -22.676
tors. eta vs tors. theta energy: -48.702
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.173 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 286
Temperature: 1.150000
Total energy: -504.242928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.242928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.499955 (E_RNA)
where:
Base-Base interactions energy: -359.562
where: short stacking energy: -136.427
Base-Backbone interact. energy: -0.031
local terms energy: -145.998979
where:
bonds (distance) C4'-P energy: -26.785
bonds (distance) P-C4' energy: -27.634
flat angles C4'-P-C4' energy: -26.193
flat angles P-C4'-P energy: -20.657
tors. eta vs tors. theta energy: -44.731
Dist. restrs. and SS energy: 1.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 286
Temperature: 1.200000
Total energy: -483.661413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.661413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.084037 (E_RNA)
where:
Base-Base interactions energy: -345.476
where: short stacking energy: -130.586
Base-Backbone interact. energy: -0.154
local terms energy: -138.454102
where:
bonds (distance) C4'-P energy: -19.884
bonds (distance) P-C4' energy: -25.625
flat angles C4'-P-C4' energy: -28.238
flat angles P-C4'-P energy: -22.639
tors. eta vs tors. theta energy: -42.068
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 286
Temperature: 1.250000
Total energy: -476.809198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.809198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.940309 (E_RNA)
where:
Base-Base interactions energy: -352.730
where: short stacking energy: -132.900
Base-Backbone interact. energy: -0.027
local terms energy: -124.182885
where:
bonds (distance) C4'-P energy: -21.198
bonds (distance) P-C4' energy: -22.655
flat angles C4'-P-C4' energy: -20.525
flat angles P-C4'-P energy: -17.558
tors. eta vs tors. theta energy: -42.248
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 286
Temperature: 1.300000
Total energy: -455.907575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.907575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.069087 (E_RNA)
where:
Base-Base interactions energy: -334.846
where: short stacking energy: -128.587
Base-Backbone interact. energy: -0.186
local terms energy: -125.036171
where:
bonds (distance) C4'-P energy: -14.991
bonds (distance) P-C4' energy: -25.903
flat angles C4'-P-C4' energy: -24.771
flat angles P-C4'-P energy: -21.568
tors. eta vs tors. theta energy: -37.803
Dist. restrs. and SS energy: 4.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 286
Temperature: 1.350000
Total energy: -405.756922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.756922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.548012 (E_RNA)
where:
Base-Base interactions energy: -299.924
where: short stacking energy: -113.167
Base-Backbone interact. energy: -0.366
local terms energy: -107.257764
where:
bonds (distance) C4'-P energy: -19.469
bonds (distance) P-C4' energy: -20.234
flat angles C4'-P-C4' energy: -24.428
flat angles P-C4'-P energy: -15.055
tors. eta vs tors. theta energy: -28.071
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: 1, replica: 9
=====================================
Write number: 287
Temperature: 0.900000
Total energy: -562.199529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.199529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.105835 (E_RNA)
where:
Base-Base interactions energy: -396.816
where: short stacking energy: -157.186
Base-Backbone interact. energy: -0.046
local terms energy: -166.243762
where:
bonds (distance) C4'-P energy: -32.458
bonds (distance) P-C4' energy: -26.183
flat angles C4'-P-C4' energy: -32.102
flat angles P-C4'-P energy: -24.888
tors. eta vs tors. theta energy: -50.612
Dist. restrs. and SS energy: 0.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 287
Temperature: 0.950000
Total energy: -535.484187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.484187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.834363 (E_RNA)
where:
Base-Base interactions energy: -378.094
where: short stacking energy: -144.239
Base-Backbone interact. energy: -0.002
local terms energy: -157.938149
where:
bonds (distance) C4'-P energy: -23.638
bonds (distance) P-C4' energy: -32.092
flat angles C4'-P-C4' energy: -32.580
flat angles P-C4'-P energy: -23.159
tors. eta vs tors. theta energy: -46.469
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 287
Temperature: 1.000000
Total energy: -535.133438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.133438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.487177 (E_RNA)
where:
Base-Base interactions energy: -378.979
where: short stacking energy: -151.594
Base-Backbone interact. energy: -0.003
local terms energy: -156.505219
where:
bonds (distance) C4'-P energy: -29.678
bonds (distance) P-C4' energy: -27.501
flat angles C4'-P-C4' energy: -25.953
flat angles P-C4'-P energy: -22.449
tors. eta vs tors. theta energy: -50.924
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 287
Temperature: 1.050000
Total energy: -521.497743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.497743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.632762 (E_RNA)
where:
Base-Base interactions energy: -376.417
where: short stacking energy: -149.233
Base-Backbone interact. energy: -0.009
local terms energy: -146.206608
where:
bonds (distance) C4'-P energy: -21.385
bonds (distance) P-C4' energy: -21.180
flat angles C4'-P-C4' energy: -27.212
flat angles P-C4'-P energy: -25.822
tors. eta vs tors. theta energy: -50.607
Dist. restrs. and SS energy: 1.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 287
Temperature: 1.100000
Total energy: -519.797508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.797508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.418427 (E_RNA)
where:
Base-Base interactions energy: -368.184
where: short stacking energy: -143.675
Base-Backbone interact. energy: -0.095
local terms energy: -152.139271
where:
bonds (distance) C4'-P energy: -28.660
bonds (distance) P-C4' energy: -32.001
flat angles C4'-P-C4' energy: -28.953
flat angles P-C4'-P energy: -20.707
tors. eta vs tors. theta energy: -41.817
Dist. restrs. and SS energy: 0.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 287
Temperature: 1.150000
Total energy: -498.596258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.596258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.739851 (E_RNA)
where:
Base-Base interactions energy: -359.254
where: short stacking energy: -132.048
Base-Backbone interact. energy: -0.029
local terms energy: -140.456791
where:
bonds (distance) C4'-P energy: -25.730
bonds (distance) P-C4' energy: -28.093
flat angles C4'-P-C4' energy: -22.897
flat angles P-C4'-P energy: -19.878
tors. eta vs tors. theta energy: -43.860
Dist. restrs. and SS energy: 1.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 287
Temperature: 1.200000
Total energy: -501.757928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.757928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.651584 (E_RNA)
where:
Base-Base interactions energy: -360.100
where: short stacking energy: -134.417
Base-Backbone interact. energy: -0.015
local terms energy: -145.998356
where:
bonds (distance) C4'-P energy: -26.115
bonds (distance) P-C4' energy: -24.479
flat angles C4'-P-C4' energy: -30.819
flat angles P-C4'-P energy: -18.597
tors. eta vs tors. theta energy: -45.989
Dist. restrs. and SS energy: 0.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.462 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 287
Temperature: 1.250000
Total energy: -488.940175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.940175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.707190 (E_RNA)
where:
Base-Base interactions energy: -353.487
where: short stacking energy: -134.103
Base-Backbone interact. energy: -0.004
local terms energy: -136.216868
where:
bonds (distance) C4'-P energy: -26.811
bonds (distance) P-C4' energy: -19.080
flat angles C4'-P-C4' energy: -30.378
flat angles P-C4'-P energy: -17.020
tors. eta vs tors. theta energy: -42.927
Dist. restrs. and SS energy: 0.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 287
Temperature: 1.300000
Total energy: -445.667951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.667951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.599799 (E_RNA)
where:
Base-Base interactions energy: -332.006
where: short stacking energy: -123.112
Base-Backbone interact. energy: -1.011
local terms energy: -115.583373
where:
bonds (distance) C4'-P energy: -17.503
bonds (distance) P-C4' energy: -23.753
flat angles C4'-P-C4' energy: -26.439
flat angles P-C4'-P energy: -11.570
tors. eta vs tors. theta energy: -36.318
Dist. restrs. and SS energy: 2.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 287
Temperature: 1.350000
Total energy: -381.626355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.626355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.102922 (E_RNA)
where:
Base-Base interactions energy: -280.782
where: short stacking energy: -105.786
Base-Backbone interact. energy: 1.135
local terms energy: -105.455925
where:
bonds (distance) C4'-P energy: -21.379
bonds (distance) P-C4' energy: -24.717
flat angles C4'-P-C4' energy: -21.979
flat angles P-C4'-P energy: -12.564
tors. eta vs tors. theta energy: -24.816
Dist. restrs. and SS energy: 3.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 288
Temperature: 0.900000
Total energy: -554.953346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.953346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.028210 (E_RNA)
where:
Base-Base interactions energy: -390.951
where: short stacking energy: -154.662
Base-Backbone interact. energy: -0.001
local terms energy: -165.076271
where:
bonds (distance) C4'-P energy: -25.373
bonds (distance) P-C4' energy: -33.236
flat angles C4'-P-C4' energy: -34.165
flat angles P-C4'-P energy: -22.436
tors. eta vs tors. theta energy: -49.867
Dist. restrs. and SS energy: 1.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 288
Temperature: 0.950000
Total energy: -536.453348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.453348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.824635 (E_RNA)
where:
Base-Base interactions energy: -380.056
where: short stacking energy: -147.157
Base-Backbone interact. energy: -0.001
local terms energy: -157.421621
where:
bonds (distance) C4'-P energy: -27.786
bonds (distance) P-C4' energy: -27.599
flat angles C4'-P-C4' energy: -30.071
flat angles P-C4'-P energy: -22.099
tors. eta vs tors. theta energy: -49.866
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 288
Temperature: 1.000000
Total energy: -521.017642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.017642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.476379 (E_RNA)
where:
Base-Base interactions energy: -368.365
where: short stacking energy: -146.574
Base-Backbone interact. energy: -0.002
local terms energy: -153.109710
where:
bonds (distance) C4'-P energy: -22.686
bonds (distance) P-C4' energy: -33.258
flat angles C4'-P-C4' energy: -27.399
flat angles P-C4'-P energy: -21.554
tors. eta vs tors. theta energy: -48.212
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 288
Temperature: 1.050000
Total energy: -527.263951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.263951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.415482 (E_RNA)
where:
Base-Base interactions energy: -376.649
where: short stacking energy: -150.831
Base-Backbone interact. energy: -0.009
local terms energy: -151.756989
where:
bonds (distance) C4'-P energy: -23.987
bonds (distance) P-C4' energy: -23.482
flat angles C4'-P-C4' energy: -32.140
flat angles P-C4'-P energy: -22.985
tors. eta vs tors. theta energy: -49.163
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: 5, replica: 3
=====================================
Write number: 288
Temperature: 1.100000
Total energy: -520.907082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.907082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.741234 (E_RNA)
where:
Base-Base interactions energy: -371.701
where: short stacking energy: -142.845
Base-Backbone interact. energy: -0.011
local terms energy: -150.028610
where:
bonds (distance) C4'-P energy: -28.400
bonds (distance) P-C4' energy: -25.126
flat angles C4'-P-C4' energy: -31.487
flat angles P-C4'-P energy: -19.459
tors. eta vs tors. theta energy: -45.557
Dist. restrs. and SS energy: 0.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 288
Temperature: 1.150000
Total energy: -506.875066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.875066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.373354 (E_RNA)
where:
Base-Base interactions energy: -358.573
where: short stacking energy: -138.659
Base-Backbone interact. energy: 0.227
local terms energy: -149.027239
where:
bonds (distance) C4'-P energy: -18.636
bonds (distance) P-C4' energy: -29.928
flat angles C4'-P-C4' energy: -30.424
flat angles P-C4'-P energy: -23.366
tors. eta vs tors. theta energy: -46.673
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: 7, replica: 5
=====================================
Write number: 288
Temperature: 1.200000
Total energy: -503.222068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.222068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.560694 (E_RNA)
where:
Base-Base interactions energy: -362.661
where: short stacking energy: -148.871
Base-Backbone interact. energy: -0.109
local terms energy: -141.576516
where:
bonds (distance) C4'-P energy: -17.120
bonds (distance) P-C4' energy: -24.937
flat angles C4'-P-C4' energy: -29.713
flat angles P-C4'-P energy: -20.912
tors. eta vs tors. theta energy: -48.895
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 288
Temperature: 1.250000
Total energy: -500.978206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.978206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.506222 (E_RNA)
where:
Base-Base interactions energy: -363.302
where: short stacking energy: -140.224
Base-Backbone interact. energy: -0.003
local terms energy: -138.201119
where:
bonds (distance) C4'-P energy: -25.029
bonds (distance) P-C4' energy: -22.158
flat angles C4'-P-C4' energy: -32.193
flat angles P-C4'-P energy: -13.658
tors. eta vs tors. theta energy: -45.164
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 288
Temperature: 1.300000
Total energy: -461.490768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.490768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.959968 (E_RNA)
where:
Base-Base interactions energy: -331.098
where: short stacking energy: -124.245
Base-Backbone interact. energy: -0.136
local terms energy: -134.726042
where:
bonds (distance) C4'-P energy: -22.824
bonds (distance) P-C4' energy: -26.985
flat angles C4'-P-C4' energy: -23.159
flat angles P-C4'-P energy: -21.610
tors. eta vs tors. theta energy: -40.148
Dist. restrs. and SS energy: 4.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 288
Temperature: 1.350000
Total energy: -360.276354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.276354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.463100 (E_RNA)
where:
Base-Base interactions energy: -259.984
where: short stacking energy: -96.636
Base-Backbone interact. energy: -1.720
local terms energy: -102.759589
where:
bonds (distance) C4'-P energy: -23.614
bonds (distance) P-C4' energy: -17.873
flat angles C4'-P-C4' energy: -25.117
flat angles P-C4'-P energy: -9.286
tors. eta vs tors. theta energy: -26.870
Dist. restrs. and SS energy: 4.187 (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: 9
=====================================
Write number: 289
Temperature: 0.900000
Total energy: -553.139181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.139181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.415105 (E_RNA)
where:
Base-Base interactions energy: -400.718
where: short stacking energy: -163.413
Base-Backbone interact. energy: -0.001
local terms energy: -152.696598
where:
bonds (distance) C4'-P energy: -21.663
bonds (distance) P-C4' energy: -25.037
flat angles C4'-P-C4' energy: -30.019
flat angles P-C4'-P energy: -25.282
tors. eta vs tors. theta energy: -50.695
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 289
Temperature: 0.950000
Total energy: -536.845629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.845629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.438730 (E_RNA)
where:
Base-Base interactions energy: -372.057
where: short stacking energy: -145.730
Base-Backbone interact. energy: -0.000
local terms energy: -165.461220
where:
bonds (distance) C4'-P energy: -27.609
bonds (distance) P-C4' energy: -31.418
flat angles C4'-P-C4' energy: -33.839
flat angles P-C4'-P energy: -25.149
tors. eta vs tors. theta energy: -47.446
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 289
Temperature: 1.000000
Total energy: -529.934012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.934012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.432290 (E_RNA)
where:
Base-Base interactions energy: -372.298
where: short stacking energy: -144.564
Base-Backbone interact. energy: -0.001
local terms energy: -158.827258
where:
bonds (distance) C4'-P energy: -28.944
bonds (distance) P-C4' energy: -29.112
flat angles C4'-P-C4' energy: -29.914
flat angles P-C4'-P energy: -23.469
tors. eta vs tors. theta energy: -47.388
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 289
Temperature: 1.050000
Total energy: -535.479974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.479974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.747285 (E_RNA)
where:
Base-Base interactions energy: -376.365
where: short stacking energy: -152.879
Base-Backbone interact. energy: -0.007
local terms energy: -159.375324
where:
bonds (distance) C4'-P energy: -27.055
bonds (distance) P-C4' energy: -28.715
flat angles C4'-P-C4' energy: -32.709
flat angles P-C4'-P energy: -23.824
tors. eta vs tors. theta energy: -47.073
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 289
Temperature: 1.100000
Total energy: -520.134062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.134062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.770385 (E_RNA)
where:
Base-Base interactions energy: -367.645
where: short stacking energy: -146.369
Base-Backbone interact. energy: -0.001
local terms energy: -153.423530
where:
bonds (distance) C4'-P energy: -23.493
bonds (distance) P-C4' energy: -26.669
flat angles C4'-P-C4' energy: -29.887
flat angles P-C4'-P energy: -25.330
tors. eta vs tors. theta energy: -48.045
Dist. restrs. and SS energy: 0.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 289
Temperature: 1.150000
Total energy: -512.145607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.145607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.093345 (E_RNA)
where:
Base-Base interactions energy: -369.028
where: short stacking energy: -146.515
Base-Backbone interact. energy: -0.157
local terms energy: -144.449268
where:
bonds (distance) C4'-P energy: -10.746
bonds (distance) P-C4' energy: -30.170
flat angles C4'-P-C4' energy: -32.038
flat angles P-C4'-P energy: -24.875
tors. eta vs tors. theta energy: -46.620
Dist. restrs. and SS energy: 0.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 289
Temperature: 1.200000
Total energy: -490.640430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.640430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.823866 (E_RNA)
where:
Base-Base interactions energy: -356.928
where: short stacking energy: -136.894
Base-Backbone interact. energy: -0.006
local terms energy: -134.715306
where:
bonds (distance) C4'-P energy: -21.071
bonds (distance) P-C4' energy: -23.570
flat angles C4'-P-C4' energy: -29.385
flat angles P-C4'-P energy: -14.899
tors. eta vs tors. theta energy: -45.790
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 289
Temperature: 1.250000
Total energy: -461.148219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.148219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.258350 (E_RNA)
where:
Base-Base interactions energy: -330.515
where: short stacking energy: -116.314
Base-Backbone interact. energy: -0.230
local terms energy: -130.635484
where:
bonds (distance) C4'-P energy: -25.074
bonds (distance) P-C4' energy: -20.864
flat angles C4'-P-C4' energy: -29.110
flat angles P-C4'-P energy: -14.116
tors. eta vs tors. theta energy: -41.472
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 289
Temperature: 1.300000
Total energy: -487.054832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.054832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.532434 (E_RNA)
where:
Base-Base interactions energy: -344.264
where: short stacking energy: -126.851
Base-Backbone interact. energy: -0.009
local terms energy: -143.259535
where:
bonds (distance) C4'-P energy: -27.589
bonds (distance) P-C4' energy: -22.160
flat angles C4'-P-C4' energy: -29.598
flat angles P-C4'-P energy: -20.227
tors. eta vs tors. theta energy: -43.686
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: 10, replica: 7
=====================================
Write number: 289
Temperature: 1.350000
Total energy: -339.044057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.044057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.701080 (E_RNA)
where:
Base-Base interactions energy: -258.348
where: short stacking energy: -87.061
Base-Backbone interact. energy: 3.477
local terms energy: -90.830495
where:
bonds (distance) C4'-P energy: -13.207
bonds (distance) P-C4' energy: -22.544
flat angles C4'-P-C4' energy: -18.695
flat angles P-C4'-P energy: -10.635
tors. eta vs tors. theta energy: -25.749
Dist. restrs. and SS energy: 6.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 290
Temperature: 0.900000
Total energy: -551.951589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.951589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.124640 (E_RNA)
where:
Base-Base interactions energy: -392.566
where: short stacking energy: -157.196
Base-Backbone interact. energy: -0.011
local terms energy: -159.547956
where:
bonds (distance) C4'-P energy: -25.366
bonds (distance) P-C4' energy: -31.900
flat angles C4'-P-C4' energy: -31.103
flat angles P-C4'-P energy: -22.583
tors. eta vs tors. theta energy: -48.597
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 290
Temperature: 0.950000
Total energy: -542.312976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.312976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.598464 (E_RNA)
where:
Base-Base interactions energy: -376.367
where: short stacking energy: -147.713
Base-Backbone interact. energy: -0.001
local terms energy: -166.230347
where:
bonds (distance) C4'-P energy: -30.762
bonds (distance) P-C4' energy: -34.120
flat angles C4'-P-C4' energy: -30.262
flat angles P-C4'-P energy: -23.584
tors. eta vs tors. theta energy: -47.503
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 290
Temperature: 1.000000
Total energy: -528.727772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.727772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.019560 (E_RNA)
where:
Base-Base interactions energy: -377.750
where: short stacking energy: -148.661
Base-Backbone interact. energy: -0.243
local terms energy: -151.026995
where:
bonds (distance) C4'-P energy: -24.152
bonds (distance) P-C4' energy: -24.617
flat angles C4'-P-C4' energy: -30.539
flat angles P-C4'-P energy: -24.023
tors. eta vs tors. theta energy: -47.695
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 290
Temperature: 1.050000
Total energy: -531.286586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.286586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.574340 (E_RNA)
where:
Base-Base interactions energy: -380.326
where: short stacking energy: -149.198
Base-Backbone interact. energy: -0.258
local terms energy: -150.990697
where:
bonds (distance) C4'-P energy: -30.060
bonds (distance) P-C4' energy: -21.114
flat angles C4'-P-C4' energy: -27.299
flat angles P-C4'-P energy: -22.693
tors. eta vs tors. theta energy: -49.825
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 290
Temperature: 1.100000
Total energy: -508.386440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.386440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.637986 (E_RNA)
where:
Base-Base interactions energy: -361.039
where: short stacking energy: -141.140
Base-Backbone interact. energy: 0.868
local terms energy: -149.526499
where:
bonds (distance) C4'-P energy: -25.134
bonds (distance) P-C4' energy: -25.617
flat angles C4'-P-C4' energy: -29.527
flat angles P-C4'-P energy: -28.107
tors. eta vs tors. theta energy: -41.142
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.060 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 290
Temperature: 1.150000
Total energy: -506.156698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.156698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.535025 (E_RNA)
where:
Base-Base interactions energy: -362.444
where: short stacking energy: -138.186
Base-Backbone interact. energy: -0.006
local terms energy: -144.085535
where:
bonds (distance) C4'-P energy: -22.082
bonds (distance) P-C4' energy: -23.758
flat angles C4'-P-C4' energy: -32.011
flat angles P-C4'-P energy: -23.196
tors. eta vs tors. theta energy: -43.039
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 290
Temperature: 1.200000
Total energy: -487.846318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.846318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.438961 (E_RNA)
where:
Base-Base interactions energy: -354.301
where: short stacking energy: -134.468
Base-Backbone interact. energy: -0.013
local terms energy: -136.124632
where:
bonds (distance) C4'-P energy: -18.638
bonds (distance) P-C4' energy: -27.262
flat angles C4'-P-C4' energy: -29.703
flat angles P-C4'-P energy: -21.360
tors. eta vs tors. theta energy: -39.161
Dist. restrs. and SS energy: 2.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 290
Temperature: 1.250000
Total energy: -473.366034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.366034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.498018 (E_RNA)
where:
Base-Base interactions energy: -339.490
where: short stacking energy: -123.063
Base-Backbone interact. energy: -0.148
local terms energy: -134.859511
where:
bonds (distance) C4'-P energy: -18.560
bonds (distance) P-C4' energy: -28.979
flat angles C4'-P-C4' energy: -25.678
flat angles P-C4'-P energy: -19.116
tors. eta vs tors. theta energy: -42.526
Dist. restrs. and SS energy: 1.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 290
Temperature: 1.300000
Total energy: -491.879448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.879448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.322149 (E_RNA)
where:
Base-Base interactions energy: -353.654
where: short stacking energy: -138.886
Base-Backbone interact. energy: -0.003
local terms energy: -138.985027
where:
bonds (distance) C4'-P energy: -16.851
bonds (distance) P-C4' energy: -22.732
flat angles C4'-P-C4' energy: -31.671
flat angles P-C4'-P energy: -22.192
tors. eta vs tors. theta energy: -45.540
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 290
Temperature: 1.350000
Total energy: -363.816691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.816691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.939724 (E_RNA)
where:
Base-Base interactions energy: -267.684
where: short stacking energy: -97.593
Base-Backbone interact. energy: -0.476
local terms energy: -104.779586
where:
bonds (distance) C4'-P energy: -26.153
bonds (distance) P-C4' energy: -25.656
flat angles C4'-P-C4' energy: -18.106
flat angles P-C4'-P energy: -8.881
tors. eta vs tors. theta energy: -25.985
Dist. restrs. and SS energy: 9.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 291
Temperature: 0.900000
Total energy: -552.407826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.407826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.714642 (E_RNA)
where:
Base-Base interactions energy: -389.352
where: short stacking energy: -154.254
Base-Backbone interact. energy: -0.015
local terms energy: -163.347457
where:
bonds (distance) C4'-P energy: -24.488
bonds (distance) P-C4' energy: -30.728
flat angles C4'-P-C4' energy: -33.330
flat angles P-C4'-P energy: -25.456
tors. eta vs tors. theta energy: -49.345
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 291
Temperature: 0.950000
Total energy: -543.397746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.397746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.488187 (E_RNA)
where:
Base-Base interactions energy: -387.021
where: short stacking energy: -154.947
Base-Backbone interact. energy: -0.004
local terms energy: -156.462665
where:
bonds (distance) C4'-P energy: -26.186
bonds (distance) P-C4' energy: -24.408
flat angles C4'-P-C4' energy: -30.210
flat angles P-C4'-P energy: -27.231
tors. eta vs tors. theta energy: -48.428
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 291
Temperature: 1.000000
Total energy: -543.145285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.145285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.317589 (E_RNA)
where:
Base-Base interactions energy: -387.985
where: short stacking energy: -153.743
Base-Backbone interact. energy: -0.012
local terms energy: -155.688480
where:
bonds (distance) C4'-P energy: -23.114
bonds (distance) P-C4' energy: -26.449
flat angles C4'-P-C4' energy: -32.449
flat angles P-C4'-P energy: -24.582
tors. eta vs tors. theta energy: -49.095
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 291
Temperature: 1.050000
Total energy: -522.150789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.150789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.630893 (E_RNA)
where:
Base-Base interactions energy: -367.257
where: short stacking energy: -142.176
Base-Backbone interact. energy: 0.336
local terms energy: -155.709082
where:
bonds (distance) C4'-P energy: -30.962
bonds (distance) P-C4' energy: -32.001
flat angles C4'-P-C4' energy: -28.316
flat angles P-C4'-P energy: -20.929
tors. eta vs tors. theta energy: -43.502
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 291
Temperature: 1.100000
Total energy: -520.068174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.068174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.562470 (E_RNA)
where:
Base-Base interactions energy: -363.070
where: short stacking energy: -140.677
Base-Backbone interact. energy: -0.016
local terms energy: -157.476758
where:
bonds (distance) C4'-P energy: -25.990
bonds (distance) P-C4' energy: -30.576
flat angles C4'-P-C4' energy: -31.556
flat angles P-C4'-P energy: -23.840
tors. eta vs tors. theta energy: -45.514
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 291
Temperature: 1.150000
Total energy: -503.185998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.185998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.582030 (E_RNA)
where:
Base-Base interactions energy: -360.784
where: short stacking energy: -144.177
Base-Backbone interact. energy: -0.461
local terms energy: -142.425754
where:
bonds (distance) C4'-P energy: -18.150
bonds (distance) P-C4' energy: -27.900
flat angles C4'-P-C4' energy: -33.385
flat angles P-C4'-P energy: -19.984
tors. eta vs tors. theta energy: -43.007
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 291
Temperature: 1.200000
Total energy: -493.492456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.492456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.597132 (E_RNA)
where:
Base-Base interactions energy: -356.648
where: short stacking energy: -133.821
Base-Backbone interact. energy: -0.103
local terms energy: -136.845948
where:
bonds (distance) C4'-P energy: -17.773
bonds (distance) P-C4' energy: -28.818
flat angles C4'-P-C4' energy: -26.213
flat angles P-C4'-P energy: -19.907
tors. eta vs tors. theta energy: -44.135
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 291
Temperature: 1.250000
Total energy: -498.582514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.582514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.767092 (E_RNA)
where:
Base-Base interactions energy: -354.767
where: short stacking energy: -143.040
Base-Backbone interact. energy: -0.244
local terms energy: -145.175835
where:
bonds (distance) C4'-P energy: -23.659
bonds (distance) P-C4' energy: -20.648
flat angles C4'-P-C4' energy: -28.517
flat angles P-C4'-P energy: -23.346
tors. eta vs tors. theta energy: -49.006
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.420 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 291
Temperature: 1.300000
Total energy: -447.925048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.925048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.843634 (E_RNA)
where:
Base-Base interactions energy: -327.857
where: short stacking energy: -115.123
Base-Backbone interact. energy: -0.304
local terms energy: -121.682681
where:
bonds (distance) C4'-P energy: -20.309
bonds (distance) P-C4' energy: -23.043
flat angles C4'-P-C4' energy: -25.548
flat angles P-C4'-P energy: -13.437
tors. eta vs tors. theta energy: -39.345
Dist. restrs. and SS energy: 1.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 291
Temperature: 1.350000
Total energy: -368.385111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.385111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.165250 (E_RNA)
where:
Base-Base interactions energy: -262.929
where: short stacking energy: -96.217
Base-Backbone interact. energy: -1.064
local terms energy: -112.173033
where:
bonds (distance) C4'-P energy: -21.312
bonds (distance) P-C4' energy: -19.331
flat angles C4'-P-C4' energy: -20.784
flat angles P-C4'-P energy: -24.102
tors. eta vs tors. theta energy: -26.643
Dist. restrs. and SS energy: 7.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 292
Temperature: 0.900000
Total energy: -550.281420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.281420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.575622 (E_RNA)
where:
Base-Base interactions energy: -390.836
where: short stacking energy: -150.284
Base-Backbone interact. energy: -0.053
local terms energy: -159.686868
where:
bonds (distance) C4'-P energy: -31.033
bonds (distance) P-C4' energy: -28.982
flat angles C4'-P-C4' energy: -30.599
flat angles P-C4'-P energy: -23.797
tors. eta vs tors. theta energy: -45.276
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 292
Temperature: 0.950000
Total energy: -533.375698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.375698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.898036 (E_RNA)
where:
Base-Base interactions energy: -383.998
where: short stacking energy: -147.724
Base-Backbone interact. energy: -0.012
local terms energy: -149.887692
where:
bonds (distance) C4'-P energy: -17.989
bonds (distance) P-C4' energy: -27.241
flat angles C4'-P-C4' energy: -34.559
flat angles P-C4'-P energy: -24.479
tors. eta vs tors. theta energy: -45.620
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 292
Temperature: 1.000000
Total energy: -531.089650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.089650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.653349 (E_RNA)
where:
Base-Base interactions energy: -375.690
where: short stacking energy: -148.523
Base-Backbone interact. energy: -0.049
local terms energy: -155.913414
where:
bonds (distance) C4'-P energy: -26.528
bonds (distance) P-C4' energy: -26.685
flat angles C4'-P-C4' energy: -32.706
flat angles P-C4'-P energy: -19.656
tors. eta vs tors. theta energy: -50.338
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 292
Temperature: 1.050000
Total energy: -528.407732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.407732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.586497 (E_RNA)
where:
Base-Base interactions energy: -370.357
where: short stacking energy: -144.203
Base-Backbone interact. energy: 0.812
local terms energy: -159.040811
where:
bonds (distance) C4'-P energy: -28.253
bonds (distance) P-C4' energy: -31.314
flat angles C4'-P-C4' energy: -31.412
flat angles P-C4'-P energy: -19.300
tors. eta vs tors. theta energy: -48.762
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 292
Temperature: 1.100000
Total energy: -505.426262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.426262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.492569 (E_RNA)
where:
Base-Base interactions energy: -363.118
where: short stacking energy: -139.879
Base-Backbone interact. energy: -0.003
local terms energy: -143.372276
where:
bonds (distance) C4'-P energy: -28.082
bonds (distance) P-C4' energy: -26.102
flat angles C4'-P-C4' energy: -25.320
flat angles P-C4'-P energy: -13.088
tors. eta vs tors. theta energy: -50.781
Dist. restrs. and SS energy: 1.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 292
Temperature: 1.150000
Total energy: -519.762333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.762333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.560140 (E_RNA)
where:
Base-Base interactions energy: -380.729
where: short stacking energy: -151.432
Base-Backbone interact. energy: -0.003
local terms energy: -140.624958
where:
bonds (distance) C4'-P energy: -19.964
bonds (distance) P-C4' energy: -27.347
flat angles C4'-P-C4' energy: -25.277
flat angles P-C4'-P energy: -19.399
tors. eta vs tors. theta energy: -48.639
Dist. restrs. and SS energy: 0.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 292
Temperature: 1.200000
Total energy: -495.880786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.880786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.450152 (E_RNA)
where:
Base-Base interactions energy: -354.736
where: short stacking energy: -135.675
Base-Backbone interact. energy: -1.227
local terms energy: -141.074919
where:
bonds (distance) C4'-P energy: -27.005
bonds (distance) P-C4' energy: -26.011
flat angles C4'-P-C4' energy: -29.092
flat angles P-C4'-P energy: -13.153
tors. eta vs tors. theta energy: -45.814
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 292
Temperature: 1.250000
Total energy: -489.005038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.005038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.531625 (E_RNA)
where:
Base-Base interactions energy: -353.062
where: short stacking energy: -139.792
Base-Backbone interact. energy: -0.121
local terms energy: -136.348735
where:
bonds (distance) C4'-P energy: -13.317
bonds (distance) P-C4' energy: -18.811
flat angles C4'-P-C4' energy: -32.678
flat angles P-C4'-P energy: -25.858
tors. eta vs tors. theta energy: -45.685
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 292
Temperature: 1.300000
Total energy: -455.143489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.143489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.995798 (E_RNA)
where:
Base-Base interactions energy: -330.619
where: short stacking energy: -126.770
Base-Backbone interact. energy: 2.122
local terms energy: -127.498844
where:
bonds (distance) C4'-P energy: -29.452
bonds (distance) P-C4' energy: -24.879
flat angles C4'-P-C4' energy: -22.747
flat angles P-C4'-P energy: -15.050
tors. eta vs tors. theta energy: -35.372
Dist. restrs. and SS energy: 0.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 292
Temperature: 1.350000
Total energy: -396.169693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.169693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.304833 (E_RNA)
where:
Base-Base interactions energy: -292.310
where: short stacking energy: -103.820
Base-Backbone interact. energy: -0.648
local terms energy: -108.347285
where:
bonds (distance) C4'-P energy: -19.205
bonds (distance) P-C4' energy: -24.994
flat angles C4'-P-C4' energy: -23.214
flat angles P-C4'-P energy: -9.154
tors. eta vs tors. theta energy: -31.781
Dist. restrs. and SS energy: 5.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 293
Temperature: 0.900000
Total energy: -542.824789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.824789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.909254 (E_RNA)
where:
Base-Base interactions energy: -384.286
where: short stacking energy: -146.981
Base-Backbone interact. energy: -0.132
local terms energy: -158.490798
where:
bonds (distance) C4'-P energy: -25.138
bonds (distance) P-C4' energy: -31.501
flat angles C4'-P-C4' energy: -31.746
flat angles P-C4'-P energy: -25.073
tors. eta vs tors. theta energy: -45.033
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 293
Temperature: 0.950000
Total energy: -532.343004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.343004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.645712 (E_RNA)
where:
Base-Base interactions energy: -385.520
where: short stacking energy: -153.025
Base-Backbone interact. energy: -0.008
local terms energy: -147.539184
where:
bonds (distance) C4'-P energy: -21.841
bonds (distance) P-C4' energy: -27.725
flat angles C4'-P-C4' energy: -29.383
flat angles P-C4'-P energy: -23.974
tors. eta vs tors. theta energy: -44.615
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 293
Temperature: 1.000000
Total energy: -533.536274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.536274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.902932 (E_RNA)
where:
Base-Base interactions energy: -377.285
where: short stacking energy: -152.570
Base-Backbone interact. energy: -0.011
local terms energy: -156.607663
where:
bonds (distance) C4'-P energy: -29.398
bonds (distance) P-C4' energy: -24.425
flat angles C4'-P-C4' energy: -33.909
flat angles P-C4'-P energy: -22.270
tors. eta vs tors. theta energy: -46.605
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 293
Temperature: 1.050000
Total energy: -528.434766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.434766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.566787 (E_RNA)
where:
Base-Base interactions energy: -379.299
where: short stacking energy: -146.141
Base-Backbone interact. energy: 0.137
local terms energy: -149.405070
where:
bonds (distance) C4'-P energy: -22.882
bonds (distance) P-C4' energy: -25.292
flat angles C4'-P-C4' energy: -27.988
flat angles P-C4'-P energy: -24.816
tors. eta vs tors. theta energy: -48.427
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 293
Temperature: 1.100000
Total energy: -492.071134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.071134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.180058 (E_RNA)
where:
Base-Base interactions energy: -355.612
where: short stacking energy: -133.637
Base-Backbone interact. energy: -0.029
local terms energy: -137.848735
where:
bonds (distance) C4'-P energy: -21.231
bonds (distance) P-C4' energy: -21.483
flat angles C4'-P-C4' energy: -31.686
flat angles P-C4'-P energy: -19.892
tors. eta vs tors. theta energy: -43.556
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.310 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 293
Temperature: 1.150000
Total energy: -514.451747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.451747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.402206 (E_RNA)
where:
Base-Base interactions energy: -370.957
where: short stacking energy: -147.959
Base-Backbone interact. energy: -0.003
local terms energy: -144.442200
where:
bonds (distance) C4'-P energy: -22.841
bonds (distance) P-C4' energy: -26.754
flat angles C4'-P-C4' energy: -28.080
flat angles P-C4'-P energy: -20.204
tors. eta vs tors. theta energy: -46.564
Dist. restrs. and SS energy: 0.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 293
Temperature: 1.200000
Total energy: -482.611478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.611478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.264492 (E_RNA)
where:
Base-Base interactions energy: -355.456
where: short stacking energy: -138.438
Base-Backbone interact. energy: -0.008
local terms energy: -127.800002
where:
bonds (distance) C4'-P energy: -18.943
bonds (distance) P-C4' energy: -23.003
flat angles C4'-P-C4' energy: -25.949
flat angles P-C4'-P energy: -19.905
tors. eta vs tors. theta energy: -40.000
Dist. restrs. and SS energy: 0.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 293
Temperature: 1.250000
Total energy: -463.162502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.162502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.376308 (E_RNA)
where:
Base-Base interactions energy: -335.391
where: short stacking energy: -127.568
Base-Backbone interact. energy: -0.085
local terms energy: -127.900357
where:
bonds (distance) C4'-P energy: -22.061
bonds (distance) P-C4' energy: -19.566
flat angles C4'-P-C4' energy: -32.420
flat angles P-C4'-P energy: -13.877
tors. eta vs tors. theta energy: -39.975
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 293
Temperature: 1.300000
Total energy: -448.981597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.981597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.583153 (E_RNA)
where:
Base-Base interactions energy: -325.192
where: short stacking energy: -121.474
Base-Backbone interact. energy: -0.181
local terms energy: -124.210405
where:
bonds (distance) C4'-P energy: -21.892
bonds (distance) P-C4' energy: -30.896
flat angles C4'-P-C4' energy: -23.246
flat angles P-C4'-P energy: -11.735
tors. eta vs tors. theta energy: -36.441
Dist. restrs. and SS energy: 0.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 293
Temperature: 1.350000
Total energy: -394.265492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.265492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.271549 (E_RNA)
where:
Base-Base interactions energy: -283.581
where: short stacking energy: -108.765
Base-Backbone interact. energy: -0.371
local terms energy: -115.320271
where:
bonds (distance) C4'-P energy: -21.147
bonds (distance) P-C4' energy: -27.627
flat angles C4'-P-C4' energy: -25.246
flat angles P-C4'-P energy: -13.849
tors. eta vs tors. theta energy: -27.452
Dist. restrs. and SS energy: 5.006 (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: 1
=====================================
Write number: 294
Temperature: 0.900000
Total energy: -540.462214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.462214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.040025 (E_RNA)
where:
Base-Base interactions energy: -378.602
where: short stacking energy: -148.239
Base-Backbone interact. energy: -0.002
local terms energy: -162.633165
where:
bonds (distance) C4'-P energy: -30.631
bonds (distance) P-C4' energy: -30.885
flat angles C4'-P-C4' energy: -32.738
flat angles P-C4'-P energy: -22.456
tors. eta vs tors. theta energy: -45.924
Dist. restrs. and SS energy: 0.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 294
Temperature: 0.950000
Total energy: -530.948670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.948670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.124677 (E_RNA)
where:
Base-Base interactions energy: -371.152
where: short stacking energy: -147.579
Base-Backbone interact. energy: -0.091
local terms energy: -159.882171
where:
bonds (distance) C4'-P energy: -31.824
bonds (distance) P-C4' energy: -29.331
flat angles C4'-P-C4' energy: -31.721
flat angles P-C4'-P energy: -23.871
tors. eta vs tors. theta energy: -43.135
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 294
Temperature: 1.000000
Total energy: -532.503956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.503956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.793221 (E_RNA)
where:
Base-Base interactions energy: -381.708
where: short stacking energy: -147.512
Base-Backbone interact. energy: -0.042
local terms energy: -151.043019
where:
bonds (distance) C4'-P energy: -23.979
bonds (distance) P-C4' energy: -22.540
flat angles C4'-P-C4' energy: -34.121
flat angles P-C4'-P energy: -23.281
tors. eta vs tors. theta energy: -47.122
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 294
Temperature: 1.050000
Total energy: -525.237339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.237339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.327866 (E_RNA)
where:
Base-Base interactions energy: -369.099
where: short stacking energy: -148.557
Base-Backbone interact. energy: -0.021
local terms energy: -156.382785
where:
bonds (distance) C4'-P energy: -30.577
bonds (distance) P-C4' energy: -29.201
flat angles C4'-P-C4' energy: -28.513
flat angles P-C4'-P energy: -21.059
tors. eta vs tors. theta energy: -47.032
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 294
Temperature: 1.100000
Total energy: -521.001473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.001473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.240399 (E_RNA)
where:
Base-Base interactions energy: -368.049
where: short stacking energy: -147.709
Base-Backbone interact. energy: -0.162
local terms energy: -153.029068
where:
bonds (distance) C4'-P energy: -31.227
bonds (distance) P-C4' energy: -23.403
flat angles C4'-P-C4' energy: -31.841
flat angles P-C4'-P energy: -23.184
tors. eta vs tors. theta energy: -43.374
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: 10
=====================================
Write number: 294
Temperature: 1.150000
Total energy: -498.524192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.524192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.359342 (E_RNA)
where:
Base-Base interactions energy: -356.382
where: short stacking energy: -134.893
Base-Backbone interact. energy: -0.013
local terms energy: -142.964145
where:
bonds (distance) C4'-P energy: -25.337
bonds (distance) P-C4' energy: -24.757
flat angles C4'-P-C4' energy: -21.747
flat angles P-C4'-P energy: -29.499
tors. eta vs tors. theta energy: -41.624
Dist. restrs. and SS energy: 0.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 294
Temperature: 1.200000
Total energy: -492.663066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.663066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.127705 (E_RNA)
where:
Base-Base interactions energy: -366.674
where: short stacking energy: -143.935
Base-Backbone interact. energy: -0.281
local terms energy: -128.513582
where:
bonds (distance) C4'-P energy: -19.832
bonds (distance) P-C4' energy: -13.969
flat angles C4'-P-C4' energy: -26.740
flat angles P-C4'-P energy: -21.478
tors. eta vs tors. theta energy: -46.494
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.341 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 294
Temperature: 1.250000
Total energy: -479.050851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.050851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.455290 (E_RNA)
where:
Base-Base interactions energy: -338.105
where: short stacking energy: -130.026
Base-Backbone interact. energy: -0.634
local terms energy: -140.715594
where:
bonds (distance) C4'-P energy: -23.478
bonds (distance) P-C4' energy: -27.513
flat angles C4'-P-C4' energy: -28.477
flat angles P-C4'-P energy: -17.533
tors. eta vs tors. theta energy: -43.716
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 294
Temperature: 1.300000
Total energy: -422.449486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.449486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.283900 (E_RNA)
where:
Base-Base interactions energy: -300.546
where: short stacking energy: -111.504
Base-Backbone interact. energy: -0.040
local terms energy: -123.698746
where:
bonds (distance) C4'-P energy: -17.050
bonds (distance) P-C4' energy: -23.219
flat angles C4'-P-C4' energy: -31.233
flat angles P-C4'-P energy: -16.885
tors. eta vs tors. theta energy: -35.313
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: 10, replica: 2
=====================================
Write number: 294
Temperature: 1.350000
Total energy: -439.553138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.553138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.137101 (E_RNA)
where:
Base-Base interactions energy: -318.327
where: short stacking energy: -120.780
Base-Backbone interact. energy: -0.118
local terms energy: -124.691490
where:
bonds (distance) C4'-P energy: -25.282
bonds (distance) P-C4' energy: -15.114
flat angles C4'-P-C4' energy: -24.838
flat angles P-C4'-P energy: -21.526
tors. eta vs tors. theta energy: -37.932
Dist. restrs. and SS energy: 3.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 295
Temperature: 0.900000
Total energy: -546.229930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.229930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.351004 (E_RNA)
where:
Base-Base interactions energy: -392.267
where: short stacking energy: -149.090
Base-Backbone interact. energy: -0.002
local terms energy: -154.081974
where:
bonds (distance) C4'-P energy: -26.538
bonds (distance) P-C4' energy: -25.793
flat angles C4'-P-C4' energy: -31.908
flat angles P-C4'-P energy: -24.284
tors. eta vs tors. theta energy: -45.560
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 295
Temperature: 0.950000
Total energy: -535.285793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.285793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.540565 (E_RNA)
where:
Base-Base interactions energy: -386.216
where: short stacking energy: -145.679
Base-Backbone interact. energy: -0.004
local terms energy: -149.320665
where:
bonds (distance) C4'-P energy: -25.193
bonds (distance) P-C4' energy: -23.304
flat angles C4'-P-C4' energy: -28.624
flat angles P-C4'-P energy: -24.373
tors. eta vs tors. theta energy: -47.826
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 295
Temperature: 1.000000
Total energy: -541.378880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.378880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.525272 (E_RNA)
where:
Base-Base interactions energy: -379.026
where: short stacking energy: -147.546
Base-Backbone interact. energy: -0.073
local terms energy: -163.203018
where:
bonds (distance) C4'-P energy: -29.150
bonds (distance) P-C4' energy: -32.501
flat angles C4'-P-C4' energy: -28.753
flat angles P-C4'-P energy: -22.078
tors. eta vs tors. theta energy: -50.721
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 295
Temperature: 1.050000
Total energy: -525.303957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.303957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.018972 (E_RNA)
where:
Base-Base interactions energy: -376.712
where: short stacking energy: -152.737
Base-Backbone interact. energy: -0.000
local terms energy: -149.306418
where:
bonds (distance) C4'-P energy: -28.251
bonds (distance) P-C4' energy: -26.238
flat angles C4'-P-C4' energy: -29.486
flat angles P-C4'-P energy: -19.714
tors. eta vs tors. theta energy: -45.618
Dist. restrs. and SS energy: 0.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 295
Temperature: 1.100000
Total energy: -512.234478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.234478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.533486 (E_RNA)
where:
Base-Base interactions energy: -374.822
where: short stacking energy: -147.526
Base-Backbone interact. energy: -0.087
local terms energy: -139.479605
where:
bonds (distance) C4'-P energy: -25.333
bonds (distance) P-C4' energy: -22.399
flat angles C4'-P-C4' energy: -27.271
flat angles P-C4'-P energy: -15.095
tors. eta vs tors. theta energy: -49.381
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.855 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 295
Temperature: 1.150000
Total energy: -488.595647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.595647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.144193 (E_RNA)
where:
Base-Base interactions energy: -356.571
where: short stacking energy: -137.684
Base-Backbone interact. energy: -0.005
local terms energy: -132.567783
where:
bonds (distance) C4'-P energy: -20.007
bonds (distance) P-C4' energy: -24.193
flat angles C4'-P-C4' energy: -27.200
flat angles P-C4'-P energy: -21.424
tors. eta vs tors. theta energy: -39.742
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 295
Temperature: 1.200000
Total energy: -491.845197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.845197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.697858 (E_RNA)
where:
Base-Base interactions energy: -351.127
where: short stacking energy: -132.266
Base-Backbone interact. energy: -0.097
local terms energy: -141.473241
where:
bonds (distance) C4'-P energy: -26.119
bonds (distance) P-C4' energy: -26.081
flat angles C4'-P-C4' energy: -25.778
flat angles P-C4'-P energy: -20.877
tors. eta vs tors. theta energy: -42.619
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: 8, replica: 8
=====================================
Write number: 295
Temperature: 1.250000
Total energy: -477.286078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.286078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.849316 (E_RNA)
where:
Base-Base interactions energy: -341.487
where: short stacking energy: -130.042
Base-Backbone interact. energy: -0.132
local terms energy: -136.229694
where:
bonds (distance) C4'-P energy: -24.297
bonds (distance) P-C4' energy: -24.382
flat angles C4'-P-C4' energy: -25.454
flat angles P-C4'-P energy: -14.824
tors. eta vs tors. theta energy: -47.273
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: 9, replica: 7
=====================================
Write number: 295
Temperature: 1.300000
Total energy: -400.174564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.174564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.047330 (E_RNA)
where:
Base-Base interactions energy: -290.225
where: short stacking energy: -107.343
Base-Backbone interact. energy: 0.367
local terms energy: -113.188668
where:
bonds (distance) C4'-P energy: -18.484
bonds (distance) P-C4' energy: -24.477
flat angles C4'-P-C4' energy: -19.992
flat angles P-C4'-P energy: -20.557
tors. eta vs tors. theta energy: -29.679
Dist. restrs. and SS energy: 2.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 295
Temperature: 1.350000
Total energy: -454.979387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.979387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.656381 (E_RNA)
where:
Base-Base interactions energy: -331.016
where: short stacking energy: -119.113
Base-Backbone interact. energy: -0.040
local terms energy: -124.600082
where:
bonds (distance) C4'-P energy: -20.016
bonds (distance) P-C4' energy: -23.273
flat angles C4'-P-C4' energy: -24.613
flat angles P-C4'-P energy: -21.063
tors. eta vs tors. theta energy: -35.634
Dist. restrs. and SS energy: 0.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 296
Temperature: 0.900000
Total energy: -553.828129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.828129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.084926 (E_RNA)
where:
Base-Base interactions energy: -387.897
where: short stacking energy: -153.421
Base-Backbone interact. energy: -0.001
local terms energy: -166.187082
where:
bonds (distance) C4'-P energy: -28.230
bonds (distance) P-C4' energy: -28.769
flat angles C4'-P-C4' energy: -32.361
flat angles P-C4'-P energy: -26.661
tors. eta vs tors. theta energy: -50.165
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 296
Temperature: 0.950000
Total energy: -546.115386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.115386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.685901 (E_RNA)
where:
Base-Base interactions energy: -391.726
where: short stacking energy: -154.867
Base-Backbone interact. energy: -0.000
local terms energy: -154.959804
where:
bonds (distance) C4'-P energy: -27.690
bonds (distance) P-C4' energy: -29.323
flat angles C4'-P-C4' energy: -30.407
flat angles P-C4'-P energy: -20.074
tors. eta vs tors. theta energy: -47.465
Dist. restrs. and SS energy: 0.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 296
Temperature: 1.000000
Total energy: -547.708595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.708595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.134813 (E_RNA)
where:
Base-Base interactions energy: -394.146
where: short stacking energy: -159.557
Base-Backbone interact. energy: -0.002
local terms energy: -154.986848
where:
bonds (distance) C4'-P energy: -28.052
bonds (distance) P-C4' energy: -22.645
flat angles C4'-P-C4' energy: -32.573
flat angles P-C4'-P energy: -24.407
tors. eta vs tors. theta energy: -47.309
Dist. restrs. and SS energy: 1.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 296
Temperature: 1.050000
Total energy: -519.644244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.644244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.974445 (E_RNA)
where:
Base-Base interactions energy: -372.945
where: short stacking energy: -147.432
Base-Backbone interact. energy: -0.029
local terms energy: -147.000207
where:
bonds (distance) C4'-P energy: -24.490
bonds (distance) P-C4' energy: -22.802
flat angles C4'-P-C4' energy: -30.546
flat angles P-C4'-P energy: -26.819
tors. eta vs tors. theta energy: -42.343
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: 4
=====================================
Write number: 296
Temperature: 1.100000
Total energy: -506.611635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.611635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.161398 (E_RNA)
where:
Base-Base interactions energy: -363.665
where: short stacking energy: -138.507
Base-Backbone interact. energy: -0.338
local terms energy: -143.158573
where:
bonds (distance) C4'-P energy: -21.222
bonds (distance) P-C4' energy: -28.356
flat angles C4'-P-C4' energy: -28.293
flat angles P-C4'-P energy: -18.086
tors. eta vs tors. theta energy: -47.201
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 296
Temperature: 1.150000
Total energy: -512.870497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.870497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.968912 (E_RNA)
where:
Base-Base interactions energy: -371.099
where: short stacking energy: -144.404
Base-Backbone interact. energy: -0.871
local terms energy: -141.078071
where:
bonds (distance) C4'-P energy: -25.679
bonds (distance) P-C4' energy: -25.941
flat angles C4'-P-C4' energy: -21.880
flat angles P-C4'-P energy: -23.766
tors. eta vs tors. theta energy: -43.811
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 296
Temperature: 1.200000
Total energy: -474.927208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.927208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.977729 (E_RNA)
where:
Base-Base interactions energy: -337.745
where: short stacking energy: -127.119
Base-Backbone interact. energy: -0.218
local terms energy: -138.015100
where:
bonds (distance) C4'-P energy: -23.270
bonds (distance) P-C4' energy: -26.188
flat angles C4'-P-C4' energy: -27.294
flat angles P-C4'-P energy: -20.847
tors. eta vs tors. theta energy: -40.416
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: 8, replica: 10
=====================================
Write number: 296
Temperature: 1.250000
Total energy: -479.167562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.167562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.754681 (E_RNA)
where:
Base-Base interactions energy: -352.542
where: short stacking energy: -134.735
Base-Backbone interact. energy: -0.002
local terms energy: -127.284823
where:
bonds (distance) C4'-P energy: -13.842
bonds (distance) P-C4' energy: -25.618
flat angles C4'-P-C4' energy: -23.791
flat angles P-C4'-P energy: -21.704
tors. eta vs tors. theta energy: -42.330
Dist. restrs. and SS energy: 0.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 296
Temperature: 1.300000
Total energy: -466.690671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.690671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.585236 (E_RNA)
where:
Base-Base interactions energy: -328.504
where: short stacking energy: -128.454
Base-Backbone interact. energy: -0.007
local terms energy: -139.074156
where:
bonds (distance) C4'-P energy: -27.567
bonds (distance) P-C4' energy: -16.813
flat angles C4'-P-C4' energy: -27.329
flat angles P-C4'-P energy: -25.309
tors. eta vs tors. theta energy: -42.057
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: 10, replica: 7
=====================================
Write number: 296
Temperature: 1.350000
Total energy: -403.778247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.778247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.910078 (E_RNA)
where:
Base-Base interactions energy: -292.581
where: short stacking energy: -98.979
Base-Backbone interact. energy: 0.678
local terms energy: -114.006625
where:
bonds (distance) C4'-P energy: -17.505
bonds (distance) P-C4' energy: -20.771
flat angles C4'-P-C4' energy: -32.494
flat angles P-C4'-P energy: -15.281
tors. eta vs tors. theta energy: -27.955
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: 1, replica: 6
=====================================
Write number: 297
Temperature: 0.900000
Total energy: -554.784377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.784377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.259220 (E_RNA)
where:
Base-Base interactions energy: -392.630
where: short stacking energy: -160.405
Base-Backbone interact. energy: -0.012
local terms energy: -162.617646
where:
bonds (distance) C4'-P energy: -26.992
bonds (distance) P-C4' energy: -31.335
flat angles C4'-P-C4' energy: -33.514
flat angles P-C4'-P energy: -22.427
tors. eta vs tors. theta energy: -48.350
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 297
Temperature: 0.950000
Total energy: -542.216811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.216811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.554141 (E_RNA)
where:
Base-Base interactions energy: -386.247
where: short stacking energy: -150.990
Base-Backbone interact. energy: -0.004
local terms energy: -156.303431
where:
bonds (distance) C4'-P energy: -23.095
bonds (distance) P-C4' energy: -28.261
flat angles C4'-P-C4' energy: -32.195
flat angles P-C4'-P energy: -23.930
tors. eta vs tors. theta energy: -48.823
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 297
Temperature: 1.000000
Total energy: -525.272184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.272184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.744130 (E_RNA)
where:
Base-Base interactions energy: -374.899
where: short stacking energy: -146.640
Base-Backbone interact. energy: -0.792
local terms energy: -150.052876
where:
bonds (distance) C4'-P energy: -25.277
bonds (distance) P-C4' energy: -30.500
flat angles C4'-P-C4' energy: -30.244
flat angles P-C4'-P energy: -17.189
tors. eta vs tors. theta energy: -46.842
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 297
Temperature: 1.050000
Total energy: -532.058618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.058618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.246324 (E_RNA)
where:
Base-Base interactions energy: -371.878
where: short stacking energy: -144.601
Base-Backbone interact. energy: -0.000
local terms energy: -161.664529
where:
bonds (distance) C4'-P energy: -32.399
bonds (distance) P-C4' energy: -23.229
flat angles C4'-P-C4' energy: -35.192
flat angles P-C4'-P energy: -22.855
tors. eta vs tors. theta energy: -47.990
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.297 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 297
Temperature: 1.100000
Total energy: -510.063223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.063223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.356141 (E_RNA)
where:
Base-Base interactions energy: -362.229
where: short stacking energy: -138.771
Base-Backbone interact. energy: -0.469
local terms energy: -147.658947
where:
bonds (distance) C4'-P energy: -29.580
bonds (distance) P-C4' energy: -24.768
flat angles C4'-P-C4' energy: -25.049
flat angles P-C4'-P energy: -21.006
tors. eta vs tors. theta energy: -47.256
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 297
Temperature: 1.150000
Total energy: -485.420960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.420960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.195826 (E_RNA)
where:
Base-Base interactions energy: -332.285
where: short stacking energy: -122.874
Base-Backbone interact. energy: -0.053
local terms energy: -153.857514
where:
bonds (distance) C4'-P energy: -24.338
bonds (distance) P-C4' energy: -31.432
flat angles C4'-P-C4' energy: -28.616
flat angles P-C4'-P energy: -24.918
tors. eta vs tors. theta energy: -44.554
Dist. restrs. and SS energy: 0.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 297
Temperature: 1.200000
Total energy: -506.115822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.115822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.525115 (E_RNA)
where:
Base-Base interactions energy: -366.550
where: short stacking energy: -144.420
Base-Backbone interact. energy: -0.000
local terms energy: -139.974199
where:
bonds (distance) C4'-P energy: -18.362
bonds (distance) P-C4' energy: -27.292
flat angles C4'-P-C4' energy: -27.681
flat angles P-C4'-P energy: -17.440
tors. eta vs tors. theta energy: -49.199
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: 8, replica: 10
=====================================
Write number: 297
Temperature: 1.250000
Total energy: -488.617311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.617311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.745988 (E_RNA)
where:
Base-Base interactions energy: -364.518
where: short stacking energy: -146.030
Base-Backbone interact. energy: -0.009
local terms energy: -124.432393
where:
bonds (distance) C4'-P energy: -21.425
bonds (distance) P-C4' energy: -22.053
flat angles C4'-P-C4' energy: -20.019
flat angles P-C4'-P energy: -15.686
tors. eta vs tors. theta energy: -45.250
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 297
Temperature: 1.300000
Total energy: -473.920941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.920941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.277298 (E_RNA)
where:
Base-Base interactions energy: -346.549
where: short stacking energy: -133.575
Base-Backbone interact. energy: -0.015
local terms energy: -127.712937
where:
bonds (distance) C4'-P energy: -27.622
bonds (distance) P-C4' energy: -23.467
flat angles C4'-P-C4' energy: -23.473
flat angles P-C4'-P energy: -9.249
tors. eta vs tors. theta energy: -43.901
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: 10, replica: 7
=====================================
Write number: 297
Temperature: 1.350000
Total energy: -413.601894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.601894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.341938 (E_RNA)
where:
Base-Base interactions energy: -307.363
where: short stacking energy: -103.343
Base-Backbone interact. energy: -0.279
local terms energy: -106.700250
where:
bonds (distance) C4'-P energy: -14.974
bonds (distance) P-C4' energy: -17.721
flat angles C4'-P-C4' energy: -21.575
flat angles P-C4'-P energy: -22.624
tors. eta vs tors. theta energy: -29.805
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: 1, replica: 9
=====================================
Write number: 298
Temperature: 0.900000
Total energy: -558.755895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.755895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.473506 (E_RNA)
where:
Base-Base interactions energy: -397.671
where: short stacking energy: -158.152
Base-Backbone interact. energy: 0.164
local terms energy: -161.966217
where:
bonds (distance) C4'-P energy: -27.124
bonds (distance) P-C4' energy: -28.547
flat angles C4'-P-C4' energy: -31.265
flat angles P-C4'-P energy: -22.690
tors. eta vs tors. theta energy: -52.340
Dist. restrs. and SS energy: 0.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 298
Temperature: 0.950000
Total energy: -547.798118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.798118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.962384 (E_RNA)
where:
Base-Base interactions energy: -389.799
where: short stacking energy: -151.591
Base-Backbone interact. energy: -0.001
local terms energy: -158.162056
where:
bonds (distance) C4'-P energy: -31.094
bonds (distance) P-C4' energy: -25.049
flat angles C4'-P-C4' energy: -32.418
flat angles P-C4'-P energy: -21.737
tors. eta vs tors. theta energy: -47.863
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 298
Temperature: 1.000000
Total energy: -535.572267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.572267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.103821 (E_RNA)
where:
Base-Base interactions energy: -384.530
where: short stacking energy: -152.327
Base-Backbone interact. energy: -0.004
local terms energy: -151.569441
where:
bonds (distance) C4'-P energy: -22.598
bonds (distance) P-C4' energy: -22.737
flat angles C4'-P-C4' energy: -34.691
flat angles P-C4'-P energy: -20.077
tors. eta vs tors. theta energy: -51.467
Dist. restrs. and SS energy: 0.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 298
Temperature: 1.050000
Total energy: -521.780910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.780910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.701961 (E_RNA)
where:
Base-Base interactions energy: -370.088
where: short stacking energy: -140.273
Base-Backbone interact. energy: -0.291
local terms energy: -152.323434
where:
bonds (distance) C4'-P energy: -26.359
bonds (distance) P-C4' energy: -25.682
flat angles C4'-P-C4' energy: -31.858
flat angles P-C4'-P energy: -21.858
tors. eta vs tors. theta energy: -46.566
Dist. restrs. and SS energy: 0.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 298
Temperature: 1.100000
Total energy: -502.495144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.495144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.277365 (E_RNA)
where:
Base-Base interactions energy: -361.995
where: short stacking energy: -142.305
Base-Backbone interact. energy: -0.218
local terms energy: -141.064657
where:
bonds (distance) C4'-P energy: -23.532
bonds (distance) P-C4' energy: -15.643
flat angles C4'-P-C4' energy: -30.190
flat angles P-C4'-P energy: -26.252
tors. eta vs tors. theta energy: -45.448
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: 5
=====================================
Write number: 298
Temperature: 1.150000
Total energy: -502.345535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.345535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.863025 (E_RNA)
where:
Base-Base interactions energy: -344.964
where: short stacking energy: -135.975
Base-Backbone interact. energy: -0.001
local terms energy: -157.897149
where:
bonds (distance) C4'-P energy: -29.254
bonds (distance) P-C4' energy: -28.017
flat angles C4'-P-C4' energy: -33.506
flat angles P-C4'-P energy: -19.857
tors. eta vs tors. theta energy: -47.263
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 298
Temperature: 1.200000
Total energy: -501.784846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.784846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.048197 (E_RNA)
where:
Base-Base interactions energy: -361.687
where: short stacking energy: -146.434
Base-Backbone interact. energy: -0.009
local terms energy: -140.353026
where:
bonds (distance) C4'-P energy: -25.563
bonds (distance) P-C4' energy: -24.083
flat angles C4'-P-C4' energy: -24.033
flat angles P-C4'-P energy: -22.755
tors. eta vs tors. theta energy: -43.919
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 298
Temperature: 1.250000
Total energy: -490.870213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.870213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.035842 (E_RNA)
where:
Base-Base interactions energy: -349.831
where: short stacking energy: -135.052
Base-Backbone interact. energy: -0.022
local terms energy: -141.183003
where:
bonds (distance) C4'-P energy: -25.636
bonds (distance) P-C4' energy: -27.948
flat angles C4'-P-C4' energy: -21.771
flat angles P-C4'-P energy: -22.094
tors. eta vs tors. theta energy: -43.733
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 298
Temperature: 1.300000
Total energy: -458.839185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.839185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.389059 (E_RNA)
where:
Base-Base interactions energy: -331.968
where: short stacking energy: -131.893
Base-Backbone interact. energy: -0.384
local terms energy: -127.036847
where:
bonds (distance) C4'-P energy: -24.572
bonds (distance) P-C4' energy: -25.879
flat angles C4'-P-C4' energy: -24.913
flat angles P-C4'-P energy: -10.805
tors. eta vs tors. theta energy: -40.868
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: 10, replica: 7
=====================================
Write number: 298
Temperature: 1.350000
Total energy: -402.329326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.329326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.557703 (E_RNA)
where:
Base-Base interactions energy: -308.406
where: short stacking energy: -107.817
Base-Backbone interact. energy: 5.809
local terms energy: -101.961621
where:
bonds (distance) C4'-P energy: -16.790
bonds (distance) P-C4' energy: -17.479
flat angles C4'-P-C4' energy: -24.049
flat angles P-C4'-P energy: -15.097
tors. eta vs tors. theta energy: -28.548
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: 1, replica: 9
=====================================
Write number: 299
Temperature: 0.900000
Total energy: -538.113910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.113910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.295491 (E_RNA)
where:
Base-Base interactions energy: -382.468
where: short stacking energy: -152.127
Base-Backbone interact. energy: 0.024
local terms energy: -155.851444
where:
bonds (distance) C4'-P energy: -19.446
bonds (distance) P-C4' energy: -33.306
flat angles C4'-P-C4' energy: -32.371
flat angles P-C4'-P energy: -23.351
tors. eta vs tors. theta energy: -47.378
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 299
Temperature: 0.950000
Total energy: -539.385111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.385111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.308979 (E_RNA)
where:
Base-Base interactions energy: -381.622
where: short stacking energy: -152.049
Base-Backbone interact. energy: -0.002
local terms energy: -158.684550
where:
bonds (distance) C4'-P energy: -29.429
bonds (distance) P-C4' energy: -25.144
flat angles C4'-P-C4' energy: -28.402
flat angles P-C4'-P energy: -25.963
tors. eta vs tors. theta energy: -49.747
Dist. restrs. and SS energy: 0.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 299
Temperature: 1.000000
Total energy: -531.276721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.276721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.464414 (E_RNA)
where:
Base-Base interactions energy: -372.976
where: short stacking energy: -144.915
Base-Backbone interact. energy: -0.071
local terms energy: -158.496213
where:
bonds (distance) C4'-P energy: -28.719
bonds (distance) P-C4' energy: -31.200
flat angles C4'-P-C4' energy: -27.990
flat angles P-C4'-P energy: -23.623
tors. eta vs tors. theta energy: -46.964
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 299
Temperature: 1.050000
Total energy: -538.360419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.360419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.594812 (E_RNA)
where:
Base-Base interactions energy: -377.036
where: short stacking energy: -148.582
Base-Backbone interact. energy: -0.239
local terms energy: -161.588444
where:
bonds (distance) C4'-P energy: -28.040
bonds (distance) P-C4' energy: -25.888
flat angles C4'-P-C4' energy: -33.780
flat angles P-C4'-P energy: -25.108
tors. eta vs tors. theta energy: -48.773
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 299
Temperature: 1.100000
Total energy: -501.673663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.673663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.708213 (E_RNA)
where:
Base-Base interactions energy: -359.363
where: short stacking energy: -141.071
Base-Backbone interact. energy: -0.030
local terms energy: -143.314788
where:
bonds (distance) C4'-P energy: -15.908
bonds (distance) P-C4' energy: -26.193
flat angles C4'-P-C4' energy: -29.583
flat angles P-C4'-P energy: -22.376
tors. eta vs tors. theta energy: -49.255
Dist. restrs. and SS energy: 1.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 299
Temperature: 1.150000
Total energy: -502.928687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.928687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.226402 (E_RNA)
where:
Base-Base interactions energy: -365.911
where: short stacking energy: -141.584
Base-Backbone interact. energy: -0.001
local terms energy: -137.314124
where:
bonds (distance) C4'-P energy: -9.136
bonds (distance) P-C4' energy: -27.962
flat angles C4'-P-C4' energy: -29.765
flat angles P-C4'-P energy: -22.428
tors. eta vs tors. theta energy: -48.023
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 299
Temperature: 1.200000
Total energy: -511.408597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.408597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.568122 (E_RNA)
where:
Base-Base interactions energy: -370.312
where: short stacking energy: -146.712
Base-Backbone interact. energy: -0.130
local terms energy: -141.126212
where:
bonds (distance) C4'-P energy: -20.878
bonds (distance) P-C4' energy: -25.769
flat angles C4'-P-C4' energy: -26.123
flat angles P-C4'-P energy: -22.763
tors. eta vs tors. theta energy: -45.593
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 299
Temperature: 1.250000
Total energy: -460.227037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.227037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.961175 (E_RNA)
where:
Base-Base interactions energy: -344.823
where: short stacking energy: -130.363
Base-Backbone interact. energy: -0.072
local terms energy: -116.065953
where:
bonds (distance) C4'-P energy: -19.029
bonds (distance) P-C4' energy: -15.972
flat angles C4'-P-C4' energy: -22.543
flat angles P-C4'-P energy: -18.290
tors. eta vs tors. theta energy: -40.233
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: 9, replica: 10
=====================================
Write number: 299
Temperature: 1.300000
Total energy: -476.930538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.930538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.304203 (E_RNA)
where:
Base-Base interactions energy: -344.326
where: short stacking energy: -135.233
Base-Backbone interact. energy: -0.018
local terms energy: -132.960489
where:
bonds (distance) C4'-P energy: -19.469
bonds (distance) P-C4' energy: -24.980
flat angles C4'-P-C4' energy: -24.529
flat angles P-C4'-P energy: -23.128
tors. eta vs tors. theta energy: -40.854
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 299
Temperature: 1.350000
Total energy: -397.326659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.326659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.009995 (E_RNA)
where:
Base-Base interactions energy: -282.871
where: short stacking energy: -105.381
Base-Backbone interact. energy: -0.191
local terms energy: -119.948103
where:
bonds (distance) C4'-P energy: -27.583
bonds (distance) P-C4' energy: -25.843
flat angles C4'-P-C4' energy: -28.291
flat angles P-C4'-P energy: -11.657
tors. eta vs tors. theta energy: -26.574
Dist. restrs. and SS energy: 5.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 300
Temperature: 0.900000
Total energy: -546.356443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.356443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.887197 (E_RNA)
where:
Base-Base interactions energy: -385.903
where: short stacking energy: -143.374
Base-Backbone interact. energy: -0.002
local terms energy: -161.315593
where:
bonds (distance) C4'-P energy: -26.081
bonds (distance) P-C4' energy: -33.307
flat angles C4'-P-C4' energy: -33.336
flat angles P-C4'-P energy: -20.885
tors. eta vs tors. theta energy: -47.707
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 300
Temperature: 0.950000
Total energy: -540.756826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.756826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.024712 (E_RNA)
where:
Base-Base interactions energy: -390.506
where: short stacking energy: -151.168
Base-Backbone interact. energy: -0.001
local terms energy: -150.518422
where:
bonds (distance) C4'-P energy: -19.141
bonds (distance) P-C4' energy: -29.551
flat angles C4'-P-C4' energy: -29.707
flat angles P-C4'-P energy: -23.822
tors. eta vs tors. theta energy: -48.298
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 300
Temperature: 1.000000
Total energy: -540.783867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.783867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.318775 (E_RNA)
where:
Base-Base interactions energy: -380.822
where: short stacking energy: -149.878
Base-Backbone interact. energy: -0.122
local terms energy: -160.454154
where:
bonds (distance) C4'-P energy: -26.025
bonds (distance) P-C4' energy: -30.332
flat angles C4'-P-C4' energy: -31.669
flat angles P-C4'-P energy: -24.451
tors. eta vs tors. theta energy: -47.976
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 300
Temperature: 1.050000
Total energy: -528.354740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.354740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.501060 (E_RNA)
where:
Base-Base interactions energy: -373.036
where: short stacking energy: -146.549
Base-Backbone interact. energy: -0.000
local terms energy: -155.464840
where:
bonds (distance) C4'-P energy: -28.235
bonds (distance) P-C4' energy: -29.918
flat angles C4'-P-C4' energy: -28.740
flat angles P-C4'-P energy: -22.376
tors. eta vs tors. theta energy: -46.197
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 300
Temperature: 1.100000
Total energy: -514.255909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.255909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.439470 (E_RNA)
where:
Base-Base interactions energy: -371.201
where: short stacking energy: -147.196
Base-Backbone interact. energy: 1.065
local terms energy: -144.824457
where:
bonds (distance) C4'-P energy: -30.396
bonds (distance) P-C4' energy: -22.694
flat angles C4'-P-C4' energy: -27.071
flat angles P-C4'-P energy: -19.372
tors. eta vs tors. theta energy: -45.292
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 300
Temperature: 1.150000
Total energy: -498.369205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.369205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.201770 (E_RNA)
where:
Base-Base interactions energy: -353.987
where: short stacking energy: -136.988
Base-Backbone interact. energy: -0.639
local terms energy: -144.575504
where:
bonds (distance) C4'-P energy: -18.805
bonds (distance) P-C4' energy: -27.338
flat angles C4'-P-C4' energy: -26.408
flat angles P-C4'-P energy: -24.596
tors. eta vs tors. theta energy: -47.429
Dist. restrs. and SS energy: 0.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 300
Temperature: 1.200000
Total energy: -498.225069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.225069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.434541 (E_RNA)
where:
Base-Base interactions energy: -361.719
where: short stacking energy: -144.597
Base-Backbone interact. energy: -0.013
local terms energy: -136.702913
where:
bonds (distance) C4'-P energy: -19.720
bonds (distance) P-C4' energy: -22.138
flat angles C4'-P-C4' energy: -30.105
flat angles P-C4'-P energy: -23.507
tors. eta vs tors. theta energy: -41.234
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: 2
=====================================
Write number: 300
Temperature: 1.250000
Total energy: -470.366967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.366967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.674286 (E_RNA)
where:
Base-Base interactions energy: -348.116
where: short stacking energy: -134.225
Base-Backbone interact. energy: -0.404
local terms energy: -122.153310
where:
bonds (distance) C4'-P energy: -13.177
bonds (distance) P-C4' energy: -20.321
flat angles C4'-P-C4' energy: -25.237
flat angles P-C4'-P energy: -20.649
tors. eta vs tors. theta energy: -42.768
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 300
Temperature: 1.300000
Total energy: -472.161464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.161464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.753791 (E_RNA)
where:
Base-Base interactions energy: -338.424
where: short stacking energy: -122.488
Base-Backbone interact. energy: -0.154
local terms energy: -134.174957
where:
bonds (distance) C4'-P energy: -18.429
bonds (distance) P-C4' energy: -21.045
flat angles C4'-P-C4' energy: -26.885
flat angles P-C4'-P energy: -27.138
tors. eta vs tors. theta energy: -40.677
Dist. restrs. and SS energy: 0.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 300
Temperature: 1.350000
Total energy: -406.761708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.761708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.045176 (E_RNA)
where:
Base-Base interactions energy: -302.895
where: short stacking energy: -117.335
Base-Backbone interact. energy: 0.887
local terms energy: -109.037957
where:
bonds (distance) C4'-P energy: -22.572
bonds (distance) P-C4' energy: -21.891
flat angles C4'-P-C4' energy: -14.382
flat angles P-C4'-P energy: -16.438
tors. eta vs tors. theta energy: -33.756
Dist. restrs. and SS energy: 4.283 (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: 6
=====================================
Write number: 301
Temperature: 0.900000
Total energy: -540.829935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.829935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.092571 (E_RNA)
where:
Base-Base interactions energy: -385.988
where: short stacking energy: -153.488
Base-Backbone interact. energy: -0.003
local terms energy: -155.101714
where:
bonds (distance) C4'-P energy: -25.462
bonds (distance) P-C4' energy: -31.493
flat angles C4'-P-C4' energy: -28.437
flat angles P-C4'-P energy: -22.754
tors. eta vs tors. theta energy: -46.957
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: 2, replica: 9
=====================================
Write number: 301
Temperature: 0.950000
Total energy: -546.985724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.985724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.362339 (E_RNA)
where:
Base-Base interactions energy: -387.924
where: short stacking energy: -153.167
Base-Backbone interact. energy: -0.001
local terms energy: -159.437064
where:
bonds (distance) C4'-P energy: -29.273
bonds (distance) P-C4' energy: -23.284
flat angles C4'-P-C4' energy: -33.312
flat angles P-C4'-P energy: -21.629
tors. eta vs tors. theta energy: -51.939
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 301
Temperature: 1.000000
Total energy: -529.726588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.726588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.145327 (E_RNA)
where:
Base-Base interactions energy: -375.163
where: short stacking energy: -146.525
Base-Backbone interact. energy: -0.004
local terms energy: -154.978438
where:
bonds (distance) C4'-P energy: -26.892
bonds (distance) P-C4' energy: -28.843
flat angles C4'-P-C4' energy: -28.822
flat angles P-C4'-P energy: -24.706
tors. eta vs tors. theta energy: -45.716
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 301
Temperature: 1.050000
Total energy: -528.164769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.164769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.821042 (E_RNA)
where:
Base-Base interactions energy: -384.446
where: short stacking energy: -147.998
Base-Backbone interact. energy: -0.011
local terms energy: -144.364745
where:
bonds (distance) C4'-P energy: -24.653
bonds (distance) P-C4' energy: -21.504
flat angles C4'-P-C4' energy: -28.044
flat angles P-C4'-P energy: -23.118
tors. eta vs tors. theta energy: -47.045
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: 301
Temperature: 1.100000
Total energy: -518.090209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.090209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.557021 (E_RNA)
where:
Base-Base interactions energy: -367.258
where: short stacking energy: -141.483
Base-Backbone interact. energy: -0.008
local terms energy: -154.025956
where:
bonds (distance) C4'-P energy: -27.357
bonds (distance) P-C4' energy: -25.349
flat angles C4'-P-C4' energy: -28.192
flat angles P-C4'-P energy: -22.633
tors. eta vs tors. theta energy: -50.495
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.735 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 301
Temperature: 1.150000
Total energy: -504.392651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.392651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.566707 (E_RNA)
where:
Base-Base interactions energy: -360.885
where: short stacking energy: -138.867
Base-Backbone interact. energy: -0.005
local terms energy: -143.961417
where:
bonds (distance) C4'-P energy: -22.621
bonds (distance) P-C4' energy: -26.250
flat angles C4'-P-C4' energy: -26.955
flat angles P-C4'-P energy: -21.079
tors. eta vs tors. theta energy: -47.055
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 301
Temperature: 1.200000
Total energy: -482.925010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.925010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.529665 (E_RNA)
where:
Base-Base interactions energy: -357.257
where: short stacking energy: -136.575
Base-Backbone interact. energy: -0.034
local terms energy: -127.744341
where:
bonds (distance) C4'-P energy: -13.277
bonds (distance) P-C4' energy: -29.180
flat angles C4'-P-C4' energy: -28.309
flat angles P-C4'-P energy: -10.959
tors. eta vs tors. theta energy: -46.019
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.506 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 301
Temperature: 1.250000
Total energy: -475.445982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.445982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.192266 (E_RNA)
where:
Base-Base interactions energy: -353.074
where: short stacking energy: -141.718
Base-Backbone interact. energy: 0.240
local terms energy: -123.358188
where:
bonds (distance) C4'-P energy: -19.199
bonds (distance) P-C4' energy: -13.285
flat angles C4'-P-C4' energy: -29.999
flat angles P-C4'-P energy: -14.401
tors. eta vs tors. theta energy: -46.474
Dist. restrs. and SS energy: 0.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 301
Temperature: 1.300000
Total energy: -467.862740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.862740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.266929 (E_RNA)
where:
Base-Base interactions energy: -342.369
where: short stacking energy: -127.400
Base-Backbone interact. energy: -0.002
local terms energy: -127.251848
where:
bonds (distance) C4'-P energy: -18.365
bonds (distance) P-C4' energy: -26.637
flat angles C4'-P-C4' energy: -20.278
flat angles P-C4'-P energy: -20.050
tors. eta vs tors. theta energy: -41.922
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.356 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 301
Temperature: 1.350000
Total energy: -388.445233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.445233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.949120 (E_RNA)
where:
Base-Base interactions energy: -284.074
where: short stacking energy: -99.656
Base-Backbone interact. energy: -0.392
local terms energy: -106.483275
where:
bonds (distance) C4'-P energy: -19.826
bonds (distance) P-C4' energy: -24.684
flat angles C4'-P-C4' energy: -22.016
flat angles P-C4'-P energy: -13.953
tors. eta vs tors. theta energy: -26.005
Dist. restrs. and SS energy: 2.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 302
Temperature: 0.900000
Total energy: -537.629840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.629840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.766084 (E_RNA)
where:
Base-Base interactions energy: -383.471
where: short stacking energy: -150.904
Base-Backbone interact. energy: -0.103
local terms energy: -154.192376
where:
bonds (distance) C4'-P energy: -27.195
bonds (distance) P-C4' energy: -27.148
flat angles C4'-P-C4' energy: -29.054
flat angles P-C4'-P energy: -22.087
tors. eta vs tors. theta energy: -48.708
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 302
Temperature: 0.950000
Total energy: -533.869259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.869259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.213795 (E_RNA)
where:
Base-Base interactions energy: -377.668
where: short stacking energy: -145.754
Base-Backbone interact. energy: -0.005
local terms energy: -156.541069
where:
bonds (distance) C4'-P energy: -29.674
bonds (distance) P-C4' energy: -27.240
flat angles C4'-P-C4' energy: -32.946
flat angles P-C4'-P energy: -20.169
tors. eta vs tors. theta energy: -46.511
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 302
Temperature: 1.000000
Total energy: -531.695468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.695468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.963670 (E_RNA)
where:
Base-Base interactions energy: -379.441
where: short stacking energy: -150.041
Base-Backbone interact. energy: -0.291
local terms energy: -154.231435
where:
bonds (distance) C4'-P energy: -29.901
bonds (distance) P-C4' energy: -26.589
flat angles C4'-P-C4' energy: -28.717
flat angles P-C4'-P energy: -25.161
tors. eta vs tors. theta energy: -43.863
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: 4, replica: 5
=====================================
Write number: 302
Temperature: 1.050000
Total energy: -520.479209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.479209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.798837 (E_RNA)
where:
Base-Base interactions energy: -368.668
where: short stacking energy: -142.457
Base-Backbone interact. energy: -0.004
local terms energy: -152.127368
where:
bonds (distance) C4'-P energy: -26.619
bonds (distance) P-C4' energy: -31.249
flat angles C4'-P-C4' energy: -25.019
flat angles P-C4'-P energy: -18.305
tors. eta vs tors. theta energy: -50.936
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: 5, replica: 3
=====================================
Write number: 302
Temperature: 1.100000
Total energy: -521.182250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.182250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.271184 (E_RNA)
where:
Base-Base interactions energy: -381.292
where: short stacking energy: -148.078
Base-Backbone interact. energy: -0.156
local terms energy: -142.316604
where:
bonds (distance) C4'-P energy: -22.047
bonds (distance) P-C4' energy: -23.887
flat angles C4'-P-C4' energy: -30.343
flat angles P-C4'-P energy: -18.371
tors. eta vs tors. theta energy: -47.669
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.493 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 302
Temperature: 1.150000
Total energy: -505.278905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.278905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.288885 (E_RNA)
where:
Base-Base interactions energy: -365.723
where: short stacking energy: -142.547
Base-Backbone interact. energy: -0.001
local terms energy: -140.625636
where:
bonds (distance) C4'-P energy: -25.738
bonds (distance) P-C4' energy: -27.664
flat angles C4'-P-C4' energy: -30.078
flat angles P-C4'-P energy: -11.647
tors. eta vs tors. theta energy: -45.499
Dist. restrs. and SS energy: 1.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 302
Temperature: 1.200000
Total energy: -484.522216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.522216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.819602 (E_RNA)
where:
Base-Base interactions energy: -358.793
where: short stacking energy: -136.357
Base-Backbone interact. energy: -0.008
local terms energy: -126.018403
where:
bonds (distance) C4'-P energy: -19.429
bonds (distance) P-C4' energy: -27.058
flat angles C4'-P-C4' energy: -21.155
flat angles P-C4'-P energy: -16.066
tors. eta vs tors. theta energy: -42.310
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 302
Temperature: 1.250000
Total energy: -461.682969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.682969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.187476 (E_RNA)
where:
Base-Base interactions energy: -344.281
where: short stacking energy: -128.874
Base-Backbone interact. energy: -0.023
local terms energy: -122.339709
where:
bonds (distance) C4'-P energy: -19.259
bonds (distance) P-C4' energy: -28.877
flat angles C4'-P-C4' energy: -17.636
flat angles P-C4'-P energy: -14.831
tors. eta vs tors. theta energy: -41.736
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.456 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 302
Temperature: 1.300000
Total energy: -392.437839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.437839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.845576 (E_RNA)
where:
Base-Base interactions energy: -279.912
where: short stacking energy: -89.151
Base-Backbone interact. energy: -0.768
local terms energy: -114.165633
where:
bonds (distance) C4'-P energy: -20.806
bonds (distance) P-C4' energy: -24.050
flat angles C4'-P-C4' energy: -26.666
flat angles P-C4'-P energy: -12.049
tors. eta vs tors. theta energy: -30.595
Dist. restrs. and SS energy: 2.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 302
Temperature: 1.350000
Total energy: -463.175658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.175658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.685627 (E_RNA)
where:
Base-Base interactions energy: -333.358
where: short stacking energy: -123.728
Base-Backbone interact. energy: -0.092
local terms energy: -130.235229
where:
bonds (distance) C4'-P energy: -25.481
bonds (distance) P-C4' energy: -23.525
flat angles C4'-P-C4' energy: -21.011
flat angles P-C4'-P energy: -17.122
tors. eta vs tors. theta energy: -43.097
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 303
Temperature: 0.900000
Total energy: -548.715711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.715711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.393070 (E_RNA)
where:
Base-Base interactions energy: -386.563
where: short stacking energy: -150.508
Base-Backbone interact. energy: -0.003
local terms energy: -162.826691
where:
bonds (distance) C4'-P energy: -28.385
bonds (distance) P-C4' energy: -33.201
flat angles C4'-P-C4' energy: -31.184
flat angles P-C4'-P energy: -20.846
tors. eta vs tors. theta energy: -49.211
Dist. restrs. and SS energy: 0.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 303
Temperature: 0.950000
Total energy: -540.464269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.464269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.533099 (E_RNA)
where:
Base-Base interactions energy: -379.806
where: short stacking energy: -151.601
Base-Backbone interact. energy: -0.002
local terms energy: -160.725507
where:
bonds (distance) C4'-P energy: -26.423
bonds (distance) P-C4' energy: -31.192
flat angles C4'-P-C4' energy: -31.301
flat angles P-C4'-P energy: -25.102
tors. eta vs tors. theta energy: -46.708
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 303
Temperature: 1.000000
Total energy: -543.204426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.204426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.515410 (E_RNA)
where:
Base-Base interactions energy: -379.033
where: short stacking energy: -149.016
Base-Backbone interact. energy: -0.213
local terms energy: -164.269552
where:
bonds (distance) C4'-P energy: -25.478
bonds (distance) P-C4' energy: -29.654
flat angles C4'-P-C4' energy: -30.746
flat angles P-C4'-P energy: -29.006
tors. eta vs tors. theta energy: -49.385
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: 5
=====================================
Write number: 303
Temperature: 1.050000
Total energy: -532.350147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.350147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.429880 (E_RNA)
where:
Base-Base interactions energy: -385.727
where: short stacking energy: -157.922
Base-Backbone interact. energy: -0.002
local terms energy: -146.701153
where:
bonds (distance) C4'-P energy: -28.198
bonds (distance) P-C4' energy: -22.187
flat angles C4'-P-C4' energy: -32.663
flat angles P-C4'-P energy: -14.870
tors. eta vs tors. theta energy: -48.783
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 303
Temperature: 1.100000
Total energy: -519.968279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.968279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.547325 (E_RNA)
where:
Base-Base interactions energy: -377.798
where: short stacking energy: -151.054
Base-Backbone interact. energy: -0.004
local terms energy: -142.745220
where:
bonds (distance) C4'-P energy: -17.442
bonds (distance) P-C4' energy: -22.562
flat angles C4'-P-C4' energy: -31.319
flat angles P-C4'-P energy: -24.381
tors. eta vs tors. theta energy: -47.041
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: 4
=====================================
Write number: 303
Temperature: 1.150000
Total energy: -494.146021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.146021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.760444 (E_RNA)
where:
Base-Base interactions energy: -354.389
where: short stacking energy: -142.968
Base-Backbone interact. energy: -0.473
local terms energy: -140.707023
where:
bonds (distance) C4'-P energy: -21.296
bonds (distance) P-C4' energy: -27.097
flat angles C4'-P-C4' energy: -28.969
flat angles P-C4'-P energy: -18.779
tors. eta vs tors. theta energy: -44.565
Dist. restrs. and SS energy: 0.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 303
Temperature: 1.200000
Total energy: -477.662953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.662953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.703943 (E_RNA)
where:
Base-Base interactions energy: -345.801
where: short stacking energy: -128.383
Base-Backbone interact. energy: -0.057
local terms energy: -131.846142
where:
bonds (distance) C4'-P energy: -17.558
bonds (distance) P-C4' energy: -19.825
flat angles C4'-P-C4' energy: -31.774
flat angles P-C4'-P energy: -19.275
tors. eta vs tors. theta energy: -43.415
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 303
Temperature: 1.250000
Total energy: -484.203584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.203584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.278852 (E_RNA)
where:
Base-Base interactions energy: -355.644
where: short stacking energy: -136.566
Base-Backbone interact. energy: -0.158
local terms energy: -129.695720
where:
bonds (distance) C4'-P energy: -19.907
bonds (distance) P-C4' energy: -18.865
flat angles C4'-P-C4' energy: -25.983
flat angles P-C4'-P energy: -19.705
tors. eta vs tors. theta energy: -45.235
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.220 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 303
Temperature: 1.300000
Total energy: -428.617641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.617641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.574017 (E_RNA)
where:
Base-Base interactions energy: -305.090
where: short stacking energy: -111.420
Base-Backbone interact. energy: 2.234
local terms energy: -127.718907
where:
bonds (distance) C4'-P energy: -24.937
bonds (distance) P-C4' energy: -26.551
flat angles C4'-P-C4' energy: -31.729
flat angles P-C4'-P energy: -13.653
tors. eta vs tors. theta energy: -30.849
Dist. restrs. and SS energy: 1.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 303
Temperature: 1.350000
Total energy: -455.079157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.079157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.673254 (E_RNA)
where:
Base-Base interactions energy: -337.716
where: short stacking energy: -129.005
Base-Backbone interact. energy: -0.027
local terms energy: -117.930405
where:
bonds (distance) C4'-P energy: -25.105
bonds (distance) P-C4' energy: -16.046
flat angles C4'-P-C4' energy: -20.215
flat angles P-C4'-P energy: -15.213
tors. eta vs tors. theta energy: -41.351
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: 1, replica: 1
=====================================
Write number: 304
Temperature: 0.900000
Total energy: -551.274842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.274842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.396937 (E_RNA)
where:
Base-Base interactions energy: -394.712
where: short stacking energy: -154.211
Base-Backbone interact. energy: -0.578
local terms energy: -156.107016
where:
bonds (distance) C4'-P energy: -27.411
bonds (distance) P-C4' energy: -27.993
flat angles C4'-P-C4' energy: -28.957
flat angles P-C4'-P energy: -24.182
tors. eta vs tors. theta energy: -47.564
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 304
Temperature: 0.950000
Total energy: -540.184515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.184515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.426225 (E_RNA)
where:
Base-Base interactions energy: -385.196
where: short stacking energy: -150.154
Base-Backbone interact. energy: -0.041
local terms energy: -155.188909
where:
bonds (distance) C4'-P energy: -23.443
bonds (distance) P-C4' energy: -25.195
flat angles C4'-P-C4' energy: -33.916
flat angles P-C4'-P energy: -24.482
tors. eta vs tors. theta energy: -48.153
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 304
Temperature: 1.000000
Total energy: -533.083568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.083568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.342222 (E_RNA)
where:
Base-Base interactions energy: -372.480
where: short stacking energy: -144.035
Base-Backbone interact. energy: -0.002
local terms energy: -160.859650
where:
bonds (distance) C4'-P energy: -26.400
bonds (distance) P-C4' energy: -29.656
flat angles C4'-P-C4' energy: -33.098
flat angles P-C4'-P energy: -22.898
tors. eta vs tors. theta energy: -48.809
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: 4, replica: 5
=====================================
Write number: 304
Temperature: 1.050000
Total energy: -535.996276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.996276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.195977 (E_RNA)
where:
Base-Base interactions energy: -372.555
where: short stacking energy: -145.306
Base-Backbone interact. energy: -0.007
local terms energy: -163.634339
where:
bonds (distance) C4'-P energy: -28.317
bonds (distance) P-C4' energy: -33.052
flat angles C4'-P-C4' energy: -29.895
flat angles P-C4'-P energy: -26.076
tors. eta vs tors. theta energy: -46.294
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 304
Temperature: 1.100000
Total energy: -515.482871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.482871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.868110 (E_RNA)
where:
Base-Base interactions energy: -371.894
where: short stacking energy: -146.704
Base-Backbone interact. energy: -0.001
local terms energy: -144.973318
where:
bonds (distance) C4'-P energy: -27.336
bonds (distance) P-C4' energy: -25.892
flat angles C4'-P-C4' energy: -27.095
flat angles P-C4'-P energy: -18.637
tors. eta vs tors. theta energy: -46.013
Dist. restrs. and SS energy: 1.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 304
Temperature: 1.150000
Total energy: -511.811360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.811360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.065773 (E_RNA)
where:
Base-Base interactions energy: -367.762
where: short stacking energy: -143.991
Base-Backbone interact. energy: -0.021
local terms energy: -144.636874
where:
bonds (distance) C4'-P energy: -19.483
bonds (distance) P-C4' energy: -32.089
flat angles C4'-P-C4' energy: -28.836
flat angles P-C4'-P energy: -18.816
tors. eta vs tors. theta energy: -45.413
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 304
Temperature: 1.200000
Total energy: -490.530190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.530190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.882456 (E_RNA)
where:
Base-Base interactions energy: -355.286
where: short stacking energy: -135.478
Base-Backbone interact. energy: -0.593
local terms energy: -136.662430
where:
bonds (distance) C4'-P energy: -21.286
bonds (distance) P-C4' energy: -22.653
flat angles C4'-P-C4' energy: -24.145
flat angles P-C4'-P energy: -20.354
tors. eta vs tors. theta energy: -48.223
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.659 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 304
Temperature: 1.250000
Total energy: -489.787303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.787303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.857539 (E_RNA)
where:
Base-Base interactions energy: -354.908
where: short stacking energy: -143.348
Base-Backbone interact. energy: -0.008
local terms energy: -135.941662
where:
bonds (distance) C4'-P energy: -23.365
bonds (distance) P-C4' energy: -18.995
flat angles C4'-P-C4' energy: -26.071
flat angles P-C4'-P energy: -18.502
tors. eta vs tors. theta energy: -49.008
Dist. restrs. and SS energy: 1.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 304
Temperature: 1.300000
Total energy: -485.858289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.858289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.083690 (E_RNA)
where:
Base-Base interactions energy: -344.597
where: short stacking energy: -130.971
Base-Backbone interact. energy: -0.507
local terms energy: -140.979256
where:
bonds (distance) C4'-P energy: -29.310
bonds (distance) P-C4' energy: -27.392
flat angles C4'-P-C4' energy: -24.675
flat angles P-C4'-P energy: -17.929
tors. eta vs tors. theta energy: -41.673
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: 10, replica: 7
=====================================
Write number: 304
Temperature: 1.350000
Total energy: -439.144610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.144610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.416788 (E_RNA)
where:
Base-Base interactions energy: -320.502
where: short stacking energy: -118.822
Base-Backbone interact. energy: -0.197
local terms energy: -123.718024
where:
bonds (distance) C4'-P energy: -18.658
bonds (distance) P-C4' energy: -24.333
flat angles C4'-P-C4' energy: -26.249
flat angles P-C4'-P energy: -19.333
tors. eta vs tors. theta energy: -35.144
Dist. restrs. and SS energy: 5.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 305
Temperature: 0.900000
Total energy: -550.768398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.768398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.897745 (E_RNA)
where:
Base-Base interactions energy: -395.996
where: short stacking energy: -162.844
Base-Backbone interact. energy: -0.000
local terms energy: -155.320918
where:
bonds (distance) C4'-P energy: -30.682
bonds (distance) P-C4' energy: -26.096
flat angles C4'-P-C4' energy: -29.399
flat angles P-C4'-P energy: -18.150
tors. eta vs tors. theta energy: -50.994
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 305
Temperature: 0.950000
Total energy: -540.777678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.777678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.725539 (E_RNA)
where:
Base-Base interactions energy: -380.871
where: short stacking energy: -146.303
Base-Backbone interact. energy: -0.285
local terms energy: -160.569954
where:
bonds (distance) C4'-P energy: -24.873
bonds (distance) P-C4' energy: -31.087
flat angles C4'-P-C4' energy: -30.703
flat angles P-C4'-P energy: -23.583
tors. eta vs tors. theta energy: -50.323
Dist. restrs. and SS energy: 0.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 305
Temperature: 1.000000
Total energy: -543.402101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.402101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.244962 (E_RNA)
where:
Base-Base interactions energy: -386.257
where: short stacking energy: -151.589
Base-Backbone interact. energy: -0.001
local terms energy: -157.986334
where:
bonds (distance) C4'-P energy: -24.826
bonds (distance) P-C4' energy: -31.065
flat angles C4'-P-C4' energy: -31.124
flat angles P-C4'-P energy: -19.512
tors. eta vs tors. theta energy: -51.459
Dist. restrs. and SS energy: 0.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 305
Temperature: 1.050000
Total energy: -517.733660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.733660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.492834 (E_RNA)
where:
Base-Base interactions energy: -373.927
where: short stacking energy: -147.516
Base-Backbone interact. energy: -0.002
local terms energy: -144.563838
where:
bonds (distance) C4'-P energy: -18.209
bonds (distance) P-C4' energy: -28.770
flat angles C4'-P-C4' energy: -28.229
flat angles P-C4'-P energy: -21.820
tors. eta vs tors. theta energy: -47.536
Dist. restrs. and SS energy: 0.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 305
Temperature: 1.100000
Total energy: -503.545565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.545565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.682904 (E_RNA)
where:
Base-Base interactions energy: -357.003
where: short stacking energy: -139.549
Base-Backbone interact. energy: -0.103
local terms energy: -146.576689
where:
bonds (distance) C4'-P energy: -22.049
bonds (distance) P-C4' energy: -27.264
flat angles C4'-P-C4' energy: -31.407
flat angles P-C4'-P energy: -23.975
tors. eta vs tors. theta energy: -41.880
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 305
Temperature: 1.150000
Total energy: -493.413814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.413814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.817531 (E_RNA)
where:
Base-Base interactions energy: -350.276
where: short stacking energy: -138.991
Base-Backbone interact. energy: -0.163
local terms energy: -144.316292
where:
bonds (distance) C4'-P energy: -26.573
bonds (distance) P-C4' energy: -24.849
flat angles C4'-P-C4' energy: -31.478
flat angles P-C4'-P energy: -16.382
tors. eta vs tors. theta energy: -45.034
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.938 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 305
Temperature: 1.200000
Total energy: -475.903869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.903869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.163637 (E_RNA)
where:
Base-Base interactions energy: -345.293
where: short stacking energy: -127.432
Base-Backbone interact. energy: -0.026
local terms energy: -132.069454
where:
bonds (distance) C4'-P energy: -28.149
bonds (distance) P-C4' energy: -22.966
flat angles C4'-P-C4' energy: -21.380
flat angles P-C4'-P energy: -20.643
tors. eta vs tors. theta energy: -38.932
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.225 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 305
Temperature: 1.250000
Total energy: -476.813189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.813189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.050653 (E_RNA)
where:
Base-Base interactions energy: -364.860
where: short stacking energy: -143.164
Base-Backbone interact. energy: -0.012
local terms energy: -112.178306
where:
bonds (distance) C4'-P energy: -23.067
bonds (distance) P-C4' energy: -12.338
flat angles C4'-P-C4' energy: -20.507
flat angles P-C4'-P energy: -12.928
tors. eta vs tors. theta energy: -43.338
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 305
Temperature: 1.300000
Total energy: -483.805948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.805948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.540042 (E_RNA)
where:
Base-Base interactions energy: -353.868
where: short stacking energy: -134.303
Base-Backbone interact. energy: -0.052
local terms energy: -130.619884
where:
bonds (distance) C4'-P energy: -18.763
bonds (distance) P-C4' energy: -17.349
flat angles C4'-P-C4' energy: -29.647
flat angles P-C4'-P energy: -21.381
tors. eta vs tors. theta energy: -43.481
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: 10, replica: 7
=====================================
Write number: 305
Temperature: 1.350000
Total energy: -428.564005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.564005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.725250 (E_RNA)
where:
Base-Base interactions energy: -309.039
where: short stacking energy: -121.207
Base-Backbone interact. energy: -0.842
local terms energy: -121.844190
where:
bonds (distance) C4'-P energy: -25.668
bonds (distance) P-C4' energy: -18.186
flat angles C4'-P-C4' energy: -24.621
flat angles P-C4'-P energy: -24.187
tors. eta vs tors. theta energy: -29.183
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: 1
=====================================
Write number: 306
Temperature: 0.900000
Total energy: -539.012724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.012724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.380176 (E_RNA)
where:
Base-Base interactions energy: -380.215
where: short stacking energy: -145.669
Base-Backbone interact. energy: -0.001
local terms energy: -159.164534
where:
bonds (distance) C4'-P energy: -32.135
bonds (distance) P-C4' energy: -27.855
flat angles C4'-P-C4' energy: -27.408
flat angles P-C4'-P energy: -23.384
tors. eta vs tors. theta energy: -48.382
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 306
Temperature: 0.950000
Total energy: -546.832895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.832895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.168368 (E_RNA)
where:
Base-Base interactions energy: -390.502
where: short stacking energy: -153.616
Base-Backbone interact. energy: -0.001
local terms energy: -156.665769
where:
bonds (distance) C4'-P energy: -24.987
bonds (distance) P-C4' energy: -27.344
flat angles C4'-P-C4' energy: -33.370
flat angles P-C4'-P energy: -21.708
tors. eta vs tors. theta energy: -49.256
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 306
Temperature: 1.000000
Total energy: -532.214636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.214636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.802196 (E_RNA)
where:
Base-Base interactions energy: -378.929
where: short stacking energy: -148.804
Base-Backbone interact. energy: -0.001
local terms energy: -153.872130
where:
bonds (distance) C4'-P energy: -21.108
bonds (distance) P-C4' energy: -26.487
flat angles C4'-P-C4' energy: -33.168
flat angles P-C4'-P energy: -24.819
tors. eta vs tors. theta energy: -48.290
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 306
Temperature: 1.050000
Total energy: -516.332471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.332471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.624209 (E_RNA)
where:
Base-Base interactions energy: -367.399
where: short stacking energy: -140.871
Base-Backbone interact. energy: -0.260
local terms energy: -148.964916
where:
bonds (distance) C4'-P energy: -28.272
bonds (distance) P-C4' energy: -26.053
flat angles C4'-P-C4' energy: -31.835
flat angles P-C4'-P energy: -18.884
tors. eta vs tors. theta energy: -43.921
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 306
Temperature: 1.100000
Total energy: -509.220597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.220597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.314795 (E_RNA)
where:
Base-Base interactions energy: -361.923
where: short stacking energy: -136.517
Base-Backbone interact. energy: -0.009
local terms energy: -148.957419
where:
bonds (distance) C4'-P energy: -25.264
bonds (distance) P-C4' energy: -29.027
flat angles C4'-P-C4' energy: -29.241
flat angles P-C4'-P energy: -21.492
tors. eta vs tors. theta energy: -43.934
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.575 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 306
Temperature: 1.150000
Total energy: -499.533890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.533890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.148770 (E_RNA)
where:
Base-Base interactions energy: -361.730
where: short stacking energy: -134.054
Base-Backbone interact. energy: -0.032
local terms energy: -138.387229
where:
bonds (distance) C4'-P energy: -19.274
bonds (distance) P-C4' energy: -29.564
flat angles C4'-P-C4' energy: -29.274
flat angles P-C4'-P energy: -12.586
tors. eta vs tors. theta energy: -47.690
Dist. restrs. and SS energy: 0.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 306
Temperature: 1.200000
Total energy: -482.737301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.737301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.908875 (E_RNA)
where:
Base-Base interactions energy: -352.163
where: short stacking energy: -128.136
Base-Backbone interact. energy: -0.410
local terms energy: -132.665882
where:
bonds (distance) C4'-P energy: -27.945
bonds (distance) P-C4' energy: -21.848
flat angles C4'-P-C4' energy: -20.899
flat angles P-C4'-P energy: -20.795
tors. eta vs tors. theta energy: -41.179
Dist. restrs. and SS energy: 1.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.330 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 306
Temperature: 1.250000
Total energy: -477.804174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.804174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.643127 (E_RNA)
where:
Base-Base interactions energy: -356.231
where: short stacking energy: -133.940
Base-Backbone interact. energy: -0.011
local terms energy: -122.401720
where:
bonds (distance) C4'-P energy: -16.340
bonds (distance) P-C4' energy: -25.948
flat angles C4'-P-C4' energy: -23.890
flat angles P-C4'-P energy: -16.462
tors. eta vs tors. theta energy: -39.762
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: 9, replica: 7
=====================================
Write number: 306
Temperature: 1.300000
Total energy: -438.184163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.184163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.946893 (E_RNA)
where:
Base-Base interactions energy: -313.037
where: short stacking energy: -114.069
Base-Backbone interact. energy: -0.163
local terms energy: -127.747053
where:
bonds (distance) C4'-P energy: -15.543
bonds (distance) P-C4' energy: -23.717
flat angles C4'-P-C4' energy: -31.382
flat angles P-C4'-P energy: -22.390
tors. eta vs tors. theta energy: -34.715
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: 10, replica: 10
=====================================
Write number: 306
Temperature: 1.350000
Total energy: -480.632530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.632530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.121485 (E_RNA)
where:
Base-Base interactions energy: -350.592
where: short stacking energy: -128.016
Base-Backbone interact. energy: -0.005
local terms energy: -130.524801
where:
bonds (distance) C4'-P energy: -19.828
bonds (distance) P-C4' energy: -22.238
flat angles C4'-P-C4' energy: -28.750
flat angles P-C4'-P energy: -18.591
tors. eta vs tors. theta energy: -41.117
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 307
Temperature: 0.900000
Total energy: -548.319019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.319019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.088277 (E_RNA)
where:
Base-Base interactions energy: -389.594
where: short stacking energy: -149.591
Base-Backbone interact. energy: -0.004
local terms energy: -159.490979
where:
bonds (distance) C4'-P energy: -33.789
bonds (distance) P-C4' energy: -27.442
flat angles C4'-P-C4' energy: -26.694
flat angles P-C4'-P energy: -22.366
tors. eta vs tors. theta energy: -49.201
Dist. restrs. and SS energy: 0.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 307
Temperature: 0.950000
Total energy: -546.564007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.564007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.182067 (E_RNA)
where:
Base-Base interactions energy: -386.841
where: short stacking energy: -149.481
Base-Backbone interact. energy: -0.004
local terms energy: -160.336951
where:
bonds (distance) C4'-P energy: -23.990
bonds (distance) P-C4' energy: -28.416
flat angles C4'-P-C4' energy: -34.935
flat angles P-C4'-P energy: -26.059
tors. eta vs tors. theta energy: -46.936
Dist. restrs. and SS energy: 0.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 307
Temperature: 1.000000
Total energy: -531.923912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.923912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.539059 (E_RNA)
where:
Base-Base interactions energy: -377.665
where: short stacking energy: -152.416
Base-Backbone interact. energy: -0.003
local terms energy: -155.959318
where:
bonds (distance) C4'-P energy: -24.500
bonds (distance) P-C4' energy: -27.104
flat angles C4'-P-C4' energy: -31.524
flat angles P-C4'-P energy: -21.408
tors. eta vs tors. theta energy: -51.424
Dist. restrs. and SS energy: 0.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.089 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 307
Temperature: 1.050000
Total energy: -511.309651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.309651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.374880 (E_RNA)
where:
Base-Base interactions energy: -363.995
where: short stacking energy: -147.653
Base-Backbone interact. energy: -0.016
local terms energy: -148.364396
where:
bonds (distance) C4'-P energy: -24.673
bonds (distance) P-C4' energy: -27.081
flat angles C4'-P-C4' energy: -26.871
flat angles P-C4'-P energy: -23.178
tors. eta vs tors. theta energy: -46.562
Dist. restrs. and SS energy: 1.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 307
Temperature: 1.100000
Total energy: -499.341607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.341607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.833911 (E_RNA)
where:
Base-Base interactions energy: -360.349
where: short stacking energy: -133.502
Base-Backbone interact. energy: 0.391
local terms energy: -141.619885
where:
bonds (distance) C4'-P energy: -20.981
bonds (distance) P-C4' energy: -27.409
flat angles C4'-P-C4' energy: -33.231
flat angles P-C4'-P energy: -21.461
tors. eta vs tors. theta energy: -38.538
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.744 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 307
Temperature: 1.150000
Total energy: -487.485488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.485488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.366945 (E_RNA)
where:
Base-Base interactions energy: -349.879
where: short stacking energy: -130.782
Base-Backbone interact. energy: -0.439
local terms energy: -138.048623
where:
bonds (distance) C4'-P energy: -26.980
bonds (distance) P-C4' energy: -26.894
flat angles C4'-P-C4' energy: -21.043
flat angles P-C4'-P energy: -21.514
tors. eta vs tors. theta energy: -41.617
Dist. restrs. and SS energy: 0.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 307
Temperature: 1.200000
Total energy: -508.658109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.658109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.842528 (E_RNA)
where:
Base-Base interactions energy: -366.680
where: short stacking energy: -146.582
Base-Backbone interact. energy: -0.141
local terms energy: -142.021437
where:
bonds (distance) C4'-P energy: -26.107
bonds (distance) P-C4' energy: -26.225
flat angles C4'-P-C4' energy: -21.251
flat angles P-C4'-P energy: -23.242
tors. eta vs tors. theta energy: -45.196
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 307
Temperature: 1.250000
Total energy: -479.139727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.139727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.524120 (E_RNA)
where:
Base-Base interactions energy: -345.237
where: short stacking energy: -126.976
Base-Backbone interact. energy: -0.224
local terms energy: -134.063132
where:
bonds (distance) C4'-P energy: -23.155
bonds (distance) P-C4' energy: -22.380
flat angles C4'-P-C4' energy: -26.625
flat angles P-C4'-P energy: -22.874
tors. eta vs tors. theta energy: -39.029
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 307
Temperature: 1.300000
Total energy: -419.087917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.087917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.638912 (E_RNA)
where:
Base-Base interactions energy: -304.674
where: short stacking energy: -112.012
Base-Backbone interact. energy: 2.445
local terms energy: -122.410826
where:
bonds (distance) C4'-P energy: -19.872
bonds (distance) P-C4' energy: -25.065
flat angles C4'-P-C4' energy: -24.111
flat angles P-C4'-P energy: -21.034
tors. eta vs tors. theta energy: -32.329
Dist. restrs. and SS energy: 5.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 307
Temperature: 1.350000
Total energy: -477.248497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.248497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.926213 (E_RNA)
where:
Base-Base interactions energy: -343.344
where: short stacking energy: -131.655
Base-Backbone interact. energy: 3.654
local terms energy: -138.235865
where:
bonds (distance) C4'-P energy: -19.245
bonds (distance) P-C4' energy: -29.700
flat angles C4'-P-C4' energy: -31.752
flat angles P-C4'-P energy: -17.469
tors. eta vs tors. theta energy: -40.070
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: 1, replica: 3
=====================================
Write number: 308
Temperature: 0.900000
Total energy: -550.968615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.968615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.337143 (E_RNA)
where:
Base-Base interactions energy: -391.617
where: short stacking energy: -156.567
Base-Backbone interact. energy: -0.002
local terms energy: -159.717380
where:
bonds (distance) C4'-P energy: -20.824
bonds (distance) P-C4' energy: -31.969
flat angles C4'-P-C4' energy: -31.979
flat angles P-C4'-P energy: -23.849
tors. eta vs tors. theta energy: -51.097
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 308
Temperature: 0.950000
Total energy: -535.025994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.025994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.106451 (E_RNA)
where:
Base-Base interactions energy: -384.630
where: short stacking energy: -150.862
Base-Backbone interact. energy: -0.003
local terms energy: -150.473212
where:
bonds (distance) C4'-P energy: -30.250
bonds (distance) P-C4' energy: -21.893
flat angles C4'-P-C4' energy: -28.856
flat angles P-C4'-P energy: -22.054
tors. eta vs tors. theta energy: -47.420
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 308
Temperature: 1.000000
Total energy: -536.476504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.476504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.793409 (E_RNA)
where:
Base-Base interactions energy: -378.256
where: short stacking energy: -148.918
Base-Backbone interact. energy: -0.005
local terms energy: -158.531940
where:
bonds (distance) C4'-P energy: -27.112
bonds (distance) P-C4' energy: -24.579
flat angles C4'-P-C4' energy: -34.008
flat angles P-C4'-P energy: -23.049
tors. eta vs tors. theta energy: -49.784
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 308
Temperature: 1.050000
Total energy: -541.939956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.939956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.116787 (E_RNA)
where:
Base-Base interactions energy: -383.762
where: short stacking energy: -144.605
Base-Backbone interact. energy: -0.005
local terms energy: -158.350108
where:
bonds (distance) C4'-P energy: -25.446
bonds (distance) P-C4' energy: -28.522
flat angles C4'-P-C4' energy: -31.202
flat angles P-C4'-P energy: -23.529
tors. eta vs tors. theta energy: -49.651
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 308
Temperature: 1.100000
Total energy: -489.914113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.914113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.241010 (E_RNA)
where:
Base-Base interactions energy: -354.831
where: short stacking energy: -131.748
Base-Backbone interact. energy: -0.250
local terms energy: -135.528777
where:
bonds (distance) C4'-P energy: -25.833
bonds (distance) P-C4' energy: -23.042
flat angles C4'-P-C4' energy: -26.505
flat angles P-C4'-P energy: -20.718
tors. eta vs tors. theta energy: -39.432
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 308
Temperature: 1.150000
Total energy: -507.615667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.615667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.007384 (E_RNA)
where:
Base-Base interactions energy: -355.813
where: short stacking energy: -138.307
Base-Backbone interact. energy: -0.377
local terms energy: -151.817609
where:
bonds (distance) C4'-P energy: -29.504
bonds (distance) P-C4' energy: -20.648
flat angles C4'-P-C4' energy: -31.245
flat angles P-C4'-P energy: -21.535
tors. eta vs tors. theta energy: -48.886
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: 5
=====================================
Write number: 308
Temperature: 1.200000
Total energy: -498.758466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.758466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.270405 (E_RNA)
where:
Base-Base interactions energy: -355.456
where: short stacking energy: -140.208
Base-Backbone interact. energy: -0.004
local terms energy: -143.810739
where:
bonds (distance) C4'-P energy: -17.071
bonds (distance) P-C4' energy: -24.442
flat angles C4'-P-C4' energy: -32.565
flat angles P-C4'-P energy: -23.083
tors. eta vs tors. theta energy: -46.650
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 308
Temperature: 1.250000
Total energy: -494.738282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.738282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.247705 (E_RNA)
where:
Base-Base interactions energy: -343.981
where: short stacking energy: -132.436
Base-Backbone interact. energy: -0.076
local terms energy: -151.190955
where:
bonds (distance) C4'-P energy: -24.985
bonds (distance) P-C4' energy: -29.472
flat angles C4'-P-C4' energy: -27.377
flat angles P-C4'-P energy: -23.750
tors. eta vs tors. theta energy: -45.607
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: 9, replica: 10
=====================================
Write number: 308
Temperature: 1.300000
Total energy: -471.356753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.356753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.880539 (E_RNA)
where:
Base-Base interactions energy: -341.849
where: short stacking energy: -130.024
Base-Backbone interact. energy: -0.142
local terms energy: -129.889046
where:
bonds (distance) C4'-P energy: -24.182
bonds (distance) P-C4' energy: -26.155
flat angles C4'-P-C4' energy: -28.297
flat angles P-C4'-P energy: -11.001
tors. eta vs tors. theta energy: -40.254
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: 10, replica: 7
=====================================
Write number: 308
Temperature: 1.350000
Total energy: -415.724353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.724353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.018390 (E_RNA)
where:
Base-Base interactions energy: -305.757
where: short stacking energy: -112.746
Base-Backbone interact. energy: 1.356
local terms energy: -115.618015
where:
bonds (distance) C4'-P energy: -21.254
bonds (distance) P-C4' energy: -22.980
flat angles C4'-P-C4' energy: -21.722
flat angles P-C4'-P energy: -21.207
tors. eta vs tors. theta energy: -28.455
Dist. restrs. and SS energy: 4.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 309
Temperature: 0.900000
Total energy: -551.060636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.060636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.067389 (E_RNA)
where:
Base-Base interactions energy: -385.612
where: short stacking energy: -148.898
Base-Backbone interact. energy: -0.008
local terms energy: -166.447222
where:
bonds (distance) C4'-P energy: -31.097
bonds (distance) P-C4' energy: -28.918
flat angles C4'-P-C4' energy: -33.599
flat angles P-C4'-P energy: -23.810
tors. eta vs tors. theta energy: -49.022
Dist. restrs. and SS energy: 1.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 309
Temperature: 0.950000
Total energy: -541.238459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.238459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.481552 (E_RNA)
where:
Base-Base interactions energy: -379.660
where: short stacking energy: -145.876
Base-Backbone interact. energy: -0.003
local terms energy: -162.740742
where:
bonds (distance) C4'-P energy: -31.977
bonds (distance) P-C4' energy: -29.558
flat angles C4'-P-C4' energy: -28.603
flat angles P-C4'-P energy: -24.427
tors. eta vs tors. theta energy: -48.176
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.922 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 309
Temperature: 1.000000
Total energy: -526.736507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.736507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.214959 (E_RNA)
where:
Base-Base interactions energy: -379.500
where: short stacking energy: -144.869
Base-Backbone interact. energy: -0.047
local terms energy: -147.668445
where:
bonds (distance) C4'-P energy: -22.979
bonds (distance) P-C4' energy: -28.842
flat angles C4'-P-C4' energy: -34.113
flat angles P-C4'-P energy: -13.161
tors. eta vs tors. theta energy: -48.574
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: 4, replica: 6
=====================================
Write number: 309
Temperature: 1.050000
Total energy: -525.976605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.976605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.784792 (E_RNA)
where:
Base-Base interactions energy: -379.934
where: short stacking energy: -152.419
Base-Backbone interact. energy: -0.001
local terms energy: -146.848899
where:
bonds (distance) C4'-P energy: -23.544
bonds (distance) P-C4' energy: -27.030
flat angles C4'-P-C4' energy: -28.184
flat angles P-C4'-P energy: -19.302
tors. eta vs tors. theta energy: -48.789
Dist. restrs. and SS energy: 0.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 309
Temperature: 1.100000
Total energy: -496.431511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.431511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.891001 (E_RNA)
where:
Base-Base interactions energy: -357.726
where: short stacking energy: -133.677
Base-Backbone interact. energy: -0.727
local terms energy: -142.922876
where:
bonds (distance) C4'-P energy: -29.417
bonds (distance) P-C4' energy: -30.295
flat angles C4'-P-C4' energy: -22.912
flat angles P-C4'-P energy: -17.319
tors. eta vs tors. theta energy: -42.980
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.485 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 309
Temperature: 1.150000
Total energy: -511.449992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.449992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.023574 (E_RNA)
where:
Base-Base interactions energy: -357.109
where: short stacking energy: -140.759
Base-Backbone interact. energy: -0.157
local terms energy: -154.757638
where:
bonds (distance) C4'-P energy: -28.819
bonds (distance) P-C4' energy: -26.126
flat angles C4'-P-C4' energy: -28.735
flat angles P-C4'-P energy: -25.204
tors. eta vs tors. theta energy: -45.874
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: 7, replica: 4
=====================================
Write number: 309
Temperature: 1.200000
Total energy: -504.292861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.292861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.794717 (E_RNA)
where:
Base-Base interactions energy: -367.940
where: short stacking energy: -140.819
Base-Backbone interact. energy: -0.002
local terms energy: -137.853099
where:
bonds (distance) C4'-P energy: -26.281
bonds (distance) P-C4' energy: -15.213
flat angles C4'-P-C4' energy: -29.335
flat angles P-C4'-P energy: -21.316
tors. eta vs tors. theta energy: -45.708
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: 10
=====================================
Write number: 309
Temperature: 1.250000
Total energy: -502.605055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.605055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.890504 (E_RNA)
where:
Base-Base interactions energy: -360.803
where: short stacking energy: -138.930
Base-Backbone interact. energy: -0.002
local terms energy: -142.085192
where:
bonds (distance) C4'-P energy: -18.459
bonds (distance) P-C4' energy: -27.595
flat angles C4'-P-C4' energy: -26.706
flat angles P-C4'-P energy: -22.236
tors. eta vs tors. theta energy: -47.090
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: 9, replica: 2
=====================================
Write number: 309
Temperature: 1.300000
Total energy: -481.682330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.682330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.930978 (E_RNA)
where:
Base-Base interactions energy: -340.912
where: short stacking energy: -127.350
Base-Backbone interact. energy: -0.059
local terms energy: -140.960153
where:
bonds (distance) C4'-P energy: -28.951
bonds (distance) P-C4' energy: -25.829
flat angles C4'-P-C4' energy: -25.875
flat angles P-C4'-P energy: -18.586
tors. eta vs tors. theta energy: -41.720
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 309
Temperature: 1.350000
Total energy: -417.199278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.199278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.439505 (E_RNA)
where:
Base-Base interactions energy: -306.030
where: short stacking energy: -115.556
Base-Backbone interact. energy: -0.268
local terms energy: -118.141223
where:
bonds (distance) C4'-P energy: -25.381
bonds (distance) P-C4' energy: -24.592
flat angles C4'-P-C4' energy: -27.309
flat angles P-C4'-P energy: -14.413
tors. eta vs tors. theta energy: -26.445
Dist. restrs. and SS energy: 7.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 310
Temperature: 0.900000
Total energy: -538.779940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.779940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.177271 (E_RNA)
where:
Base-Base interactions energy: -380.353
where: short stacking energy: -150.898
Base-Backbone interact. energy: -0.015
local terms energy: -158.809590
where:
bonds (distance) C4'-P energy: -33.580
bonds (distance) P-C4' energy: -24.892
flat angles C4'-P-C4' energy: -29.990
flat angles P-C4'-P energy: -21.195
tors. eta vs tors. theta energy: -49.152
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 310
Temperature: 0.950000
Total energy: -537.691294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.691294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.816760 (E_RNA)
where:
Base-Base interactions energy: -373.982
where: short stacking energy: -144.048
Base-Backbone interact. energy: -0.008
local terms energy: -163.826497
where:
bonds (distance) C4'-P energy: -30.826
bonds (distance) P-C4' energy: -30.799
flat angles C4'-P-C4' energy: -31.181
flat angles P-C4'-P energy: -22.332
tors. eta vs tors. theta energy: -48.689
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 310
Temperature: 1.000000
Total energy: -533.405089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.405089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.877782 (E_RNA)
where:
Base-Base interactions energy: -384.399
where: short stacking energy: -152.145
Base-Backbone interact. energy: -0.001
local terms energy: -149.477219
where:
bonds (distance) C4'-P energy: -26.607
bonds (distance) P-C4' energy: -23.610
flat angles C4'-P-C4' energy: -30.213
flat angles P-C4'-P energy: -20.642
tors. eta vs tors. theta energy: -48.406
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 310
Temperature: 1.050000
Total energy: -521.065997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.065997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.241998 (E_RNA)
where:
Base-Base interactions energy: -366.285
where: short stacking energy: -144.136
Base-Backbone interact. energy: -0.003
local terms energy: -156.719454
where:
bonds (distance) C4'-P energy: -30.702
bonds (distance) P-C4' energy: -25.666
flat angles C4'-P-C4' energy: -30.064
flat angles P-C4'-P energy: -23.915
tors. eta vs tors. theta energy: -46.371
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.765 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 310
Temperature: 1.100000
Total energy: -519.898563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.898563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.101437 (E_RNA)
where:
Base-Base interactions energy: -375.072
where: short stacking energy: -143.338
Base-Backbone interact. energy: -0.006
local terms energy: -145.022988
where:
bonds (distance) C4'-P energy: -27.563
bonds (distance) P-C4' energy: -18.242
flat angles C4'-P-C4' energy: -31.570
flat angles P-C4'-P energy: -21.841
tors. eta vs tors. theta energy: -45.807
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 310
Temperature: 1.150000
Total energy: -514.781367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.781367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.135791 (E_RNA)
where:
Base-Base interactions energy: -360.524
where: short stacking energy: -145.244
Base-Backbone interact. energy: -0.002
local terms energy: -154.610206
where:
bonds (distance) C4'-P energy: -26.524
bonds (distance) P-C4' energy: -28.125
flat angles C4'-P-C4' energy: -27.901
flat angles P-C4'-P energy: -24.419
tors. eta vs tors. theta energy: -47.641
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 310
Temperature: 1.200000
Total energy: -498.659625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.659625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.956758 (E_RNA)
where:
Base-Base interactions energy: -359.730
where: short stacking energy: -143.182
Base-Backbone interact. energy: -0.004
local terms energy: -139.222293
where:
bonds (distance) C4'-P energy: -20.153
bonds (distance) P-C4' energy: -28.928
flat angles C4'-P-C4' energy: -25.230
flat angles P-C4'-P energy: -19.818
tors. eta vs tors. theta energy: -45.094
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 310
Temperature: 1.250000
Total energy: -494.884468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.884468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.404927 (E_RNA)
where:
Base-Base interactions energy: -354.191
where: short stacking energy: -138.141
Base-Backbone interact. energy: -0.607
local terms energy: -140.889860
where:
bonds (distance) C4'-P energy: -22.443
bonds (distance) P-C4' energy: -25.441
flat angles C4'-P-C4' energy: -30.516
flat angles P-C4'-P energy: -18.422
tors. eta vs tors. theta energy: -44.069
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 310
Temperature: 1.300000
Total energy: -495.204957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.204957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.851307 (E_RNA)
where:
Base-Base interactions energy: -356.424
where: short stacking energy: -140.234
Base-Backbone interact. energy: -0.010
local terms energy: -139.417185
where:
bonds (distance) C4'-P energy: -21.949
bonds (distance) P-C4' energy: -20.823
flat angles C4'-P-C4' energy: -31.270
flat angles P-C4'-P energy: -21.785
tors. eta vs tors. theta energy: -43.591
Dist. restrs. and SS energy: 0.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 310
Temperature: 1.350000
Total energy: -414.434128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.434128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.422467 (E_RNA)
where:
Base-Base interactions energy: -288.738
where: short stacking energy: -101.165
Base-Backbone interact. energy: 1.831
local terms energy: -128.515695
where:
bonds (distance) C4'-P energy: -21.369
bonds (distance) P-C4' energy: -24.868
flat angles C4'-P-C4' energy: -29.578
flat angles P-C4'-P energy: -20.957
tors. eta vs tors. theta energy: -31.743
Dist. restrs. and SS energy: 0.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 311
Temperature: 0.900000
Total energy: -551.147675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.147675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.468947 (E_RNA)
where:
Base-Base interactions energy: -386.658
where: short stacking energy: -158.166
Base-Backbone interact. energy: -0.032
local terms energy: -164.779030
where:
bonds (distance) C4'-P energy: -29.435
bonds (distance) P-C4' energy: -26.268
flat angles C4'-P-C4' energy: -34.642
flat angles P-C4'-P energy: -24.375
tors. eta vs tors. theta energy: -50.059
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 311
Temperature: 0.950000
Total energy: -542.688461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.688461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.193763 (E_RNA)
where:
Base-Base interactions energy: -382.494
where: short stacking energy: -146.021
Base-Backbone interact. energy: -0.267
local terms energy: -161.433416
where:
bonds (distance) C4'-P energy: -22.014
bonds (distance) P-C4' energy: -34.170
flat angles C4'-P-C4' energy: -32.987
flat angles P-C4'-P energy: -25.249
tors. eta vs tors. theta energy: -47.014
Dist. restrs. and SS energy: 1.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 311
Temperature: 1.000000
Total energy: -523.780859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.780859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.310633 (E_RNA)
where:
Base-Base interactions energy: -371.547
where: short stacking energy: -143.593
Base-Backbone interact. energy: -0.010
local terms energy: -153.909407
where:
bonds (distance) C4'-P energy: -29.985
bonds (distance) P-C4' energy: -23.522
flat angles C4'-P-C4' energy: -27.633
flat angles P-C4'-P energy: -24.422
tors. eta vs tors. theta energy: -48.348
Dist. restrs. and SS energy: 1.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 311
Temperature: 1.050000
Total energy: -533.306341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.306341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.690350 (E_RNA)
where:
Base-Base interactions energy: -374.023
where: short stacking energy: -148.538
Base-Backbone interact. energy: -0.010
local terms energy: -159.698364
where:
bonds (distance) C4'-P energy: -21.636
bonds (distance) P-C4' energy: -31.629
flat angles C4'-P-C4' energy: -31.722
flat angles P-C4'-P energy: -25.691
tors. eta vs tors. theta energy: -49.021
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 311
Temperature: 1.100000
Total energy: -511.583675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.583675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.200807 (E_RNA)
where:
Base-Base interactions energy: -360.251
where: short stacking energy: -138.349
Base-Backbone interact. energy: -0.014
local terms energy: -151.935638
where:
bonds (distance) C4'-P energy: -25.566
bonds (distance) P-C4' energy: -30.227
flat angles C4'-P-C4' energy: -27.324
flat angles P-C4'-P energy: -21.885
tors. eta vs tors. theta energy: -46.934
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: 4
=====================================
Write number: 311
Temperature: 1.150000
Total energy: -508.647978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.647978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.469969 (E_RNA)
where:
Base-Base interactions energy: -366.728
where: short stacking energy: -145.894
Base-Backbone interact. energy: -0.171
local terms energy: -143.200188
where:
bonds (distance) C4'-P energy: -24.521
bonds (distance) P-C4' energy: -24.111
flat angles C4'-P-C4' energy: -28.162
flat angles P-C4'-P energy: -20.619
tors. eta vs tors. theta energy: -45.787
Dist. restrs. and SS energy: 0.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 311
Temperature: 1.200000
Total energy: -487.498621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.498621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.666831 (E_RNA)
where:
Base-Base interactions energy: -350.587
where: short stacking energy: -132.320
Base-Backbone interact. energy: -0.039
local terms energy: -137.040442
where:
bonds (distance) C4'-P energy: -19.452
bonds (distance) P-C4' energy: -22.255
flat angles C4'-P-C4' energy: -27.786
flat angles P-C4'-P energy: -23.288
tors. eta vs tors. theta energy: -44.260
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 311
Temperature: 1.250000
Total energy: -492.835701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.835701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.603266 (E_RNA)
where:
Base-Base interactions energy: -354.730
where: short stacking energy: -136.929
Base-Backbone interact. energy: -0.069
local terms energy: -138.804126
where:
bonds (distance) C4'-P energy: -20.368
bonds (distance) P-C4' energy: -33.400
flat angles C4'-P-C4' energy: -26.266
flat angles P-C4'-P energy: -14.205
tors. eta vs tors. theta energy: -44.565
Dist. restrs. and SS energy: 0.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 311
Temperature: 1.300000
Total energy: -476.277463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.277463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.377124 (E_RNA)
where:
Base-Base interactions energy: -347.304
where: short stacking energy: -129.233
Base-Backbone interact. energy: -0.161
local terms energy: -129.912652
where:
bonds (distance) C4'-P energy: -22.413
bonds (distance) P-C4' energy: -22.406
flat angles C4'-P-C4' energy: -27.319
flat angles P-C4'-P energy: -12.579
tors. eta vs tors. theta energy: -45.196
Dist. restrs. and SS energy: 1.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 311
Temperature: 1.350000
Total energy: -404.820899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.820899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.915038 (E_RNA)
where:
Base-Base interactions energy: -285.403
where: short stacking energy: -97.691
Base-Backbone interact. energy: -0.349
local terms energy: -120.163190
where:
bonds (distance) C4'-P energy: -15.665
bonds (distance) P-C4' energy: -29.329
flat angles C4'-P-C4' energy: -32.407
flat angles P-C4'-P energy: -10.847
tors. eta vs tors. theta energy: -31.915
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: 1, replica: 9
=====================================
Write number: 312
Temperature: 0.900000
Total energy: -549.904083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.904083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.997204 (E_RNA)
where:
Base-Base interactions energy: -383.909
where: short stacking energy: -149.739
Base-Backbone interact. energy: -0.004
local terms energy: -166.084570
where:
bonds (distance) C4'-P energy: -26.879
bonds (distance) P-C4' energy: -32.440
flat angles C4'-P-C4' energy: -33.052
flat angles P-C4'-P energy: -25.799
tors. eta vs tors. theta energy: -47.915
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 312
Temperature: 0.950000
Total energy: -535.049100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.049100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.163660 (E_RNA)
where:
Base-Base interactions energy: -376.348
where: short stacking energy: -146.811
Base-Backbone interact. energy: -0.133
local terms energy: -158.682691
where:
bonds (distance) C4'-P energy: -26.130
bonds (distance) P-C4' energy: -28.843
flat angles C4'-P-C4' energy: -29.224
flat angles P-C4'-P energy: -24.785
tors. eta vs tors. theta energy: -49.701
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 312
Temperature: 1.000000
Total energy: -525.434817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.434817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.640445 (E_RNA)
where:
Base-Base interactions energy: -369.499
where: short stacking energy: -146.983
Base-Backbone interact. energy: -0.009
local terms energy: -156.132731
where:
bonds (distance) C4'-P energy: -22.148
bonds (distance) P-C4' energy: -32.577
flat angles C4'-P-C4' energy: -33.109
flat angles P-C4'-P energy: -18.693
tors. eta vs tors. theta energy: -49.606
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: 4, replica: 1
=====================================
Write number: 312
Temperature: 1.050000
Total energy: -521.639993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.639993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.896411 (E_RNA)
where:
Base-Base interactions energy: -375.600
where: short stacking energy: -148.192
Base-Backbone interact. energy: -0.004
local terms energy: -146.292543
where:
bonds (distance) C4'-P energy: -26.496
bonds (distance) P-C4' energy: -18.910
flat angles C4'-P-C4' energy: -30.797
flat angles P-C4'-P energy: -24.091
tors. eta vs tors. theta energy: -45.999
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 312
Temperature: 1.100000
Total energy: -504.777819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.777819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.199601 (E_RNA)
where:
Base-Base interactions energy: -363.300
where: short stacking energy: -133.442
Base-Backbone interact. energy: -0.008
local terms energy: -141.891696
where:
bonds (distance) C4'-P energy: -24.484
bonds (distance) P-C4' energy: -21.591
flat angles C4'-P-C4' energy: -31.004
flat angles P-C4'-P energy: -18.464
tors. eta vs tors. theta energy: -46.349
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: 4
=====================================
Write number: 312
Temperature: 1.150000
Total energy: -515.928042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.928042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.231580 (E_RNA)
where:
Base-Base interactions energy: -366.655
where: short stacking energy: -140.374
Base-Backbone interact. energy: -0.004
local terms energy: -149.572334
where:
bonds (distance) C4'-P energy: -20.629
bonds (distance) P-C4' energy: -26.036
flat angles C4'-P-C4' energy: -34.812
flat angles P-C4'-P energy: -22.637
tors. eta vs tors. theta energy: -45.459
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 312
Temperature: 1.200000
Total energy: -491.613860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.613860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.143253 (E_RNA)
where:
Base-Base interactions energy: -361.117
where: short stacking energy: -133.755
Base-Backbone interact. energy: -0.014
local terms energy: -131.012000
where:
bonds (distance) C4'-P energy: -18.026
bonds (distance) P-C4' energy: -26.368
flat angles C4'-P-C4' energy: -14.451
flat angles P-C4'-P energy: -25.760
tors. eta vs tors. theta energy: -46.407
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 312
Temperature: 1.250000
Total energy: -496.186584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.186584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.836459 (E_RNA)
where:
Base-Base interactions energy: -360.310
where: short stacking energy: -139.560
Base-Backbone interact. energy: -0.024
local terms energy: -136.502367
where:
bonds (distance) C4'-P energy: -27.557
bonds (distance) P-C4' energy: -22.030
flat angles C4'-P-C4' energy: -24.970
flat angles P-C4'-P energy: -17.867
tors. eta vs tors. theta energy: -44.079
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: 9, replica: 10
=====================================
Write number: 312
Temperature: 1.300000
Total energy: -482.846223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.846223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.231289 (E_RNA)
where:
Base-Base interactions energy: -345.379
where: short stacking energy: -137.265
Base-Backbone interact. energy: -0.003
local terms energy: -137.849013
where:
bonds (distance) C4'-P energy: -21.160
bonds (distance) P-C4' energy: -20.282
flat angles C4'-P-C4' energy: -27.189
flat angles P-C4'-P energy: -22.635
tors. eta vs tors. theta energy: -46.582
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: 10, replica: 7
=====================================
Write number: 312
Temperature: 1.350000
Total energy: -418.769302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.769302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.018911 (E_RNA)
where:
Base-Base interactions energy: -305.781
where: short stacking energy: -113.217
Base-Backbone interact. energy: 1.667
local terms energy: -119.405851
where:
bonds (distance) C4'-P energy: -20.465
bonds (distance) P-C4' energy: -28.411
flat angles C4'-P-C4' energy: -20.841
flat angles P-C4'-P energy: -20.303
tors. eta vs tors. theta energy: -29.385
Dist. restrs. and SS energy: 4.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 313
Temperature: 0.900000
Total energy: -547.152717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.152717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.060876 (E_RNA)
where:
Base-Base interactions energy: -391.778
where: short stacking energy: -157.806
Base-Backbone interact. energy: -0.008
local terms energy: -156.275074
where:
bonds (distance) C4'-P energy: -20.912
bonds (distance) P-C4' energy: -28.095
flat angles C4'-P-C4' energy: -32.101
flat angles P-C4'-P energy: -26.035
tors. eta vs tors. theta energy: -49.133
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: 2, replica: 6
=====================================
Write number: 313
Temperature: 0.950000
Total energy: -538.266086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.266086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.475681 (E_RNA)
where:
Base-Base interactions energy: -376.693
where: short stacking energy: -143.795
Base-Backbone interact. energy: -0.042
local terms energy: -161.740963
where:
bonds (distance) C4'-P energy: -28.914
bonds (distance) P-C4' energy: -31.647
flat angles C4'-P-C4' energy: -29.713
flat angles P-C4'-P energy: -25.163
tors. eta vs tors. theta energy: -46.303
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 313
Temperature: 1.000000
Total energy: -533.872755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.872755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.203896 (E_RNA)
where:
Base-Base interactions energy: -376.955
where: short stacking energy: -143.884
Base-Backbone interact. energy: -0.006
local terms energy: -157.242812
where:
bonds (distance) C4'-P energy: -30.065
bonds (distance) P-C4' energy: -24.899
flat angles C4'-P-C4' energy: -29.266
flat angles P-C4'-P energy: -22.665
tors. eta vs tors. theta energy: -50.347
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 313
Temperature: 1.050000
Total energy: -520.932811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.932811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.314958 (E_RNA)
where:
Base-Base interactions energy: -376.678
where: short stacking energy: -146.881
Base-Backbone interact. energy: -0.023
local terms energy: -144.613365
where:
bonds (distance) C4'-P energy: -24.065
bonds (distance) P-C4' energy: -25.222
flat angles C4'-P-C4' energy: -29.742
flat angles P-C4'-P energy: -19.728
tors. eta vs tors. theta energy: -45.856
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 313
Temperature: 1.100000
Total energy: -498.150006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.150006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.450701 (E_RNA)
where:
Base-Base interactions energy: -363.236
where: short stacking energy: -140.000
Base-Backbone interact. energy: -0.003
local terms energy: -135.212147
where:
bonds (distance) C4'-P energy: -19.098
bonds (distance) P-C4' energy: -28.141
flat angles C4'-P-C4' energy: -23.459
flat angles P-C4'-P energy: -20.657
tors. eta vs tors. theta energy: -43.856
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 313
Temperature: 1.150000
Total energy: -494.830659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.830659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.128926 (E_RNA)
where:
Base-Base interactions energy: -351.281
where: short stacking energy: -129.071
Base-Backbone interact. energy: -0.005
local terms energy: -144.842809
where:
bonds (distance) C4'-P energy: -25.331
bonds (distance) P-C4' energy: -23.054
flat angles C4'-P-C4' energy: -29.506
flat angles P-C4'-P energy: -20.673
tors. eta vs tors. theta energy: -46.278
Dist. restrs. and SS energy: 1.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 313
Temperature: 1.200000
Total energy: -496.185268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.185268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.748726 (E_RNA)
where:
Base-Base interactions energy: -356.727
where: short stacking energy: -131.307
Base-Backbone interact. energy: 2.877
local terms energy: -142.898279
where:
bonds (distance) C4'-P energy: -28.377
bonds (distance) P-C4' energy: -19.882
flat angles C4'-P-C4' energy: -25.656
flat angles P-C4'-P energy: -22.507
tors. eta vs tors. theta energy: -46.477
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: 8, replica: 10
=====================================
Write number: 313
Temperature: 1.250000
Total energy: -488.050503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.050503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.361527 (E_RNA)
where:
Base-Base interactions energy: -351.080
where: short stacking energy: -137.686
Base-Backbone interact. energy: -0.672
local terms energy: -136.609457
where:
bonds (distance) C4'-P energy: -25.483
bonds (distance) P-C4' energy: -21.051
flat angles C4'-P-C4' energy: -27.504
flat angles P-C4'-P energy: -21.844
tors. eta vs tors. theta energy: -40.727
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: 9, replica: 8
=====================================
Write number: 313
Temperature: 1.300000
Total energy: -494.809703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.809703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.253234 (E_RNA)
where:
Base-Base interactions energy: -346.978
where: short stacking energy: -140.491
Base-Backbone interact. energy: 0.026
local terms energy: -149.051867
where:
bonds (distance) C4'-P energy: -23.683
bonds (distance) P-C4' energy: -29.554
flat angles C4'-P-C4' energy: -28.467
flat angles P-C4'-P energy: -22.110
tors. eta vs tors. theta energy: -45.237
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 313
Temperature: 1.350000
Total energy: -445.771352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.771352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.429723 (E_RNA)
where:
Base-Base interactions energy: -318.973
where: short stacking energy: -122.897
Base-Backbone interact. energy: 1.027
local terms energy: -130.483921
where:
bonds (distance) C4'-P energy: -20.302
bonds (distance) P-C4' energy: -20.556
flat angles C4'-P-C4' energy: -30.765
flat angles P-C4'-P energy: -21.272
tors. eta vs tors. theta energy: -37.589
Dist. restrs. and SS energy: 2.658 (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: 6
=====================================
Write number: 314
Temperature: 0.900000
Total energy: -544.660350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.660350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.809764 (E_RNA)
where:
Base-Base interactions energy: -398.061
where: short stacking energy: -159.105
Base-Backbone interact. energy: -0.022
local terms energy: -146.732292
where:
bonds (distance) C4'-P energy: -22.806
bonds (distance) P-C4' energy: -24.935
flat angles C4'-P-C4' energy: -32.497
flat angles P-C4'-P energy: -16.885
tors. eta vs tors. theta energy: -49.610
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 314
Temperature: 0.950000
Total energy: -540.409001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.409001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.128108 (E_RNA)
where:
Base-Base interactions energy: -380.486
where: short stacking energy: -148.852
Base-Backbone interact. energy: -0.138
local terms energy: -160.503421
where:
bonds (distance) C4'-P energy: -24.085
bonds (distance) P-C4' energy: -28.320
flat angles C4'-P-C4' energy: -32.676
flat angles P-C4'-P energy: -26.478
tors. eta vs tors. theta energy: -48.945
Dist. restrs. and SS energy: 0.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 314
Temperature: 1.000000
Total energy: -528.880673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.880673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.115188 (E_RNA)
where:
Base-Base interactions energy: -377.613
where: short stacking energy: -153.454
Base-Backbone interact. energy: -0.007
local terms energy: -151.495284
where:
bonds (distance) C4'-P energy: -27.552
bonds (distance) P-C4' energy: -24.823
flat angles C4'-P-C4' energy: -28.159
flat angles P-C4'-P energy: -19.867
tors. eta vs tors. theta energy: -51.094
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 314
Temperature: 1.050000
Total energy: -529.035563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.035563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.736391 (E_RNA)
where:
Base-Base interactions energy: -373.358
where: short stacking energy: -147.157
Base-Backbone interact. energy: -0.012
local terms energy: -156.366179
where:
bonds (distance) C4'-P energy: -24.659
bonds (distance) P-C4' energy: -26.931
flat angles C4'-P-C4' energy: -31.692
flat angles P-C4'-P energy: -22.232
tors. eta vs tors. theta energy: -50.852
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: 5, replica: 2
=====================================
Write number: 314
Temperature: 1.100000
Total energy: -510.775535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.775535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.383036 (E_RNA)
where:
Base-Base interactions energy: -363.666
where: short stacking energy: -143.920
Base-Backbone interact. energy: -0.126
local terms energy: -147.591305
where:
bonds (distance) C4'-P energy: -27.571
bonds (distance) P-C4' energy: -19.940
flat angles C4'-P-C4' energy: -30.328
flat angles P-C4'-P energy: -22.202
tors. eta vs tors. theta energy: -47.550
Dist. restrs. and SS energy: 0.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 314
Temperature: 1.150000
Total energy: -512.842442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.842442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.170182 (E_RNA)
where:
Base-Base interactions energy: -363.833
where: short stacking energy: -146.048
Base-Backbone interact. energy: -0.128
local terms energy: -149.208833
where:
bonds (distance) C4'-P energy: -22.164
bonds (distance) P-C4' energy: -27.714
flat angles C4'-P-C4' energy: -30.601
flat angles P-C4'-P energy: -20.929
tors. eta vs tors. theta energy: -47.801
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 314
Temperature: 1.200000
Total energy: -508.333571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.333571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.200086 (E_RNA)
where:
Base-Base interactions energy: -357.303
where: short stacking energy: -140.153
Base-Backbone interact. energy: -0.169
local terms energy: -151.770222
where:
bonds (distance) C4'-P energy: -25.108
bonds (distance) P-C4' energy: -29.815
flat angles C4'-P-C4' energy: -30.124
flat angles P-C4'-P energy: -23.517
tors. eta vs tors. theta energy: -43.206
Dist. restrs. and SS energy: 0.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 314
Temperature: 1.250000
Total energy: -481.461436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.461436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.904845 (E_RNA)
where:
Base-Base interactions energy: -348.386
where: short stacking energy: -134.710
Base-Backbone interact. energy: -0.003
local terms energy: -133.516258
where:
bonds (distance) C4'-P energy: -24.730
bonds (distance) P-C4' energy: -17.490
flat angles C4'-P-C4' energy: -28.272
flat angles P-C4'-P energy: -16.271
tors. eta vs tors. theta energy: -46.753
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: 9, replica: 8
=====================================
Write number: 314
Temperature: 1.300000
Total energy: -477.662219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.662219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.893971 (E_RNA)
where:
Base-Base interactions energy: -357.326
where: short stacking energy: -136.728
Base-Backbone interact. energy: -0.335
local terms energy: -120.232995
where:
bonds (distance) C4'-P energy: -14.252
bonds (distance) P-C4' energy: -24.096
flat angles C4'-P-C4' energy: -25.792
flat angles P-C4'-P energy: -12.846
tors. eta vs tors. theta energy: -43.248
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 314
Temperature: 1.350000
Total energy: -431.487848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.487848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.467711 (E_RNA)
where:
Base-Base interactions energy: -311.563
where: short stacking energy: -121.168
Base-Backbone interact. energy: 1.909
local terms energy: -122.813910
where:
bonds (distance) C4'-P energy: -24.145
bonds (distance) P-C4' energy: -18.030
flat angles C4'-P-C4' energy: -27.318
flat angles P-C4'-P energy: -18.674
tors. eta vs tors. theta energy: -34.647
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: 1, replica: 6
=====================================
Write number: 315
Temperature: 0.900000
Total energy: -543.481447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.481447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.453097 (E_RNA)
where:
Base-Base interactions energy: -388.280
where: short stacking energy: -157.780
Base-Backbone interact. energy: -0.012
local terms energy: -156.160971
where:
bonds (distance) C4'-P energy: -20.426
bonds (distance) P-C4' energy: -26.042
flat angles C4'-P-C4' energy: -32.137
flat angles P-C4'-P energy: -28.188
tors. eta vs tors. theta energy: -49.368
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: 9
=====================================
Write number: 315
Temperature: 0.950000
Total energy: -541.645008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.645008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.115548 (E_RNA)
where:
Base-Base interactions energy: -386.660
where: short stacking energy: -160.045
Base-Backbone interact. energy: -0.005
local terms energy: -155.451472
where:
bonds (distance) C4'-P energy: -20.759
bonds (distance) P-C4' energy: -26.531
flat angles C4'-P-C4' energy: -34.055
flat angles P-C4'-P energy: -24.421
tors. eta vs tors. theta energy: -49.685
Dist. restrs. and SS energy: 0.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 315
Temperature: 1.000000
Total energy: -527.535528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.535528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.283723 (E_RNA)
where:
Base-Base interactions energy: -373.954
where: short stacking energy: -147.352
Base-Backbone interact. energy: -0.252
local terms energy: -154.346183
where:
bonds (distance) C4'-P energy: -28.546
bonds (distance) P-C4' energy: -27.311
flat angles C4'-P-C4' energy: -29.266
flat angles P-C4'-P energy: -24.945
tors. eta vs tors. theta energy: -44.278
Dist. restrs. and SS energy: 0.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 315
Temperature: 1.050000
Total energy: -517.107852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.107852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.432633 (E_RNA)
where:
Base-Base interactions energy: -363.138
where: short stacking energy: -139.054
Base-Backbone interact. energy: -0.032
local terms energy: -154.262397
where:
bonds (distance) C4'-P energy: -27.575
bonds (distance) P-C4' energy: -26.510
flat angles C4'-P-C4' energy: -30.107
flat angles P-C4'-P energy: -22.030
tors. eta vs tors. theta energy: -48.041
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 315
Temperature: 1.100000
Total energy: -510.171317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.171317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.082516 (E_RNA)
where:
Base-Base interactions energy: -364.033
where: short stacking energy: -143.827
Base-Backbone interact. energy: -0.244
local terms energy: -146.805766
where:
bonds (distance) C4'-P energy: -24.496
bonds (distance) P-C4' energy: -28.845
flat angles C4'-P-C4' energy: -29.880
flat angles P-C4'-P energy: -17.821
tors. eta vs tors. theta energy: -45.764
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: 315
Temperature: 1.150000
Total energy: -511.651171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.651171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.312997 (E_RNA)
where:
Base-Base interactions energy: -359.892
where: short stacking energy: -140.742
Base-Backbone interact. energy: -0.605
local terms energy: -151.815255
where:
bonds (distance) C4'-P energy: -24.106
bonds (distance) P-C4' energy: -28.095
flat angles C4'-P-C4' energy: -34.049
flat angles P-C4'-P energy: -20.005
tors. eta vs tors. theta energy: -45.560
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: 4
=====================================
Write number: 315
Temperature: 1.200000
Total energy: -495.120534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.120534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.722999 (E_RNA)
where:
Base-Base interactions energy: -351.750
where: short stacking energy: -136.406
Base-Backbone interact. energy: -0.001
local terms energy: -144.066955
where:
bonds (distance) C4'-P energy: -28.215
bonds (distance) P-C4' energy: -23.806
flat angles C4'-P-C4' energy: -32.523
flat angles P-C4'-P energy: -15.447
tors. eta vs tors. theta energy: -44.076
Dist. restrs. and SS energy: 0.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 315
Temperature: 1.250000
Total energy: -493.924572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.924572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.530781 (E_RNA)
where:
Base-Base interactions energy: -359.930
where: short stacking energy: -144.287
Base-Backbone interact. energy: -0.004
local terms energy: -135.084626
where:
bonds (distance) C4'-P energy: -21.801
bonds (distance) P-C4' energy: -24.369
flat angles C4'-P-C4' energy: -24.326
flat angles P-C4'-P energy: -18.282
tors. eta vs tors. theta energy: -46.306
Dist. restrs. and SS energy: 0.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 315
Temperature: 1.300000
Total energy: -475.610081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.610081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.201218 (E_RNA)
where:
Base-Base interactions energy: -337.820
where: short stacking energy: -133.999
Base-Backbone interact. energy: -0.051
local terms energy: -138.330224
where:
bonds (distance) C4'-P energy: -21.724
bonds (distance) P-C4' energy: -20.986
flat angles C4'-P-C4' energy: -28.835
flat angles P-C4'-P energy: -17.912
tors. eta vs tors. theta energy: -48.873
Dist. restrs. and SS energy: 0.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 315
Temperature: 1.350000
Total energy: -451.936723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.936723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.918284 (E_RNA)
where:
Base-Base interactions energy: -326.368
where: short stacking energy: -122.395
Base-Backbone interact. energy: 1.188
local terms energy: -127.738333
where:
bonds (distance) C4'-P energy: -26.566
bonds (distance) P-C4' energy: -18.697
flat angles C4'-P-C4' energy: -28.603
flat angles P-C4'-P energy: -18.138
tors. eta vs tors. theta energy: -35.734
Dist. restrs. and SS energy: 0.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 316
Temperature: 0.900000
Total energy: -544.991337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.991337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.333640 (E_RNA)
where:
Base-Base interactions energy: -391.109
where: short stacking energy: -154.526
Base-Backbone interact. energy: -0.002
local terms energy: -154.222502
where:
bonds (distance) C4'-P energy: -25.548
bonds (distance) P-C4' energy: -23.790
flat angles C4'-P-C4' energy: -29.505
flat angles P-C4'-P energy: -25.078
tors. eta vs tors. theta energy: -50.301
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 316
Temperature: 0.950000
Total energy: -531.408652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.408652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.742187 (E_RNA)
where:
Base-Base interactions energy: -376.842
where: short stacking energy: -150.045
Base-Backbone interact. energy: -0.053
local terms energy: -154.847495
where:
bonds (distance) C4'-P energy: -31.166
bonds (distance) P-C4' energy: -26.204
flat angles C4'-P-C4' energy: -31.468
flat angles P-C4'-P energy: -18.364
tors. eta vs tors. theta energy: -47.645
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 316
Temperature: 1.000000
Total energy: -533.924655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.924655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.314759 (E_RNA)
where:
Base-Base interactions energy: -382.376
where: short stacking energy: -146.687
Base-Backbone interact. energy: -0.579
local terms energy: -151.359576
where:
bonds (distance) C4'-P energy: -25.220
bonds (distance) P-C4' energy: -21.808
flat angles C4'-P-C4' energy: -30.723
flat angles P-C4'-P energy: -24.570
tors. eta vs tors. theta energy: -49.037
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 316
Temperature: 1.050000
Total energy: -529.124403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.124403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.966533 (E_RNA)
where:
Base-Base interactions energy: -374.608
where: short stacking energy: -149.616
Base-Backbone interact. energy: -0.045
local terms energy: -155.313119
where:
bonds (distance) C4'-P energy: -24.558
bonds (distance) P-C4' energy: -30.281
flat angles C4'-P-C4' energy: -26.241
flat angles P-C4'-P energy: -27.771
tors. eta vs tors. theta energy: -46.463
Dist. restrs. and SS energy: 0.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 316
Temperature: 1.100000
Total energy: -511.038086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.038086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.123440 (E_RNA)
where:
Base-Base interactions energy: -372.022
where: short stacking energy: -147.847
Base-Backbone interact. energy: -0.036
local terms energy: -140.065875
where:
bonds (distance) C4'-P energy: -20.692
bonds (distance) P-C4' energy: -23.620
flat angles C4'-P-C4' energy: -29.541
flat angles P-C4'-P energy: -21.349
tors. eta vs tors. theta energy: -44.864
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: 3
=====================================
Write number: 316
Temperature: 1.150000
Total energy: -501.774067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.774067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.271736 (E_RNA)
where:
Base-Base interactions energy: -363.876
where: short stacking energy: -139.959
Base-Backbone interact. energy: -1.370
local terms energy: -137.026692
where:
bonds (distance) C4'-P energy: -26.433
bonds (distance) P-C4' energy: -23.545
flat angles C4'-P-C4' energy: -24.221
flat angles P-C4'-P energy: -15.074
tors. eta vs tors. theta energy: -47.753
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: 7, replica: 8
=====================================
Write number: 316
Temperature: 1.200000
Total energy: -495.727880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.727880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.865871 (E_RNA)
where:
Base-Base interactions energy: -364.041
where: short stacking energy: -138.769
Base-Backbone interact. energy: -0.030
local terms energy: -131.917889
where:
bonds (distance) C4'-P energy: -20.964
bonds (distance) P-C4' energy: -22.168
flat angles C4'-P-C4' energy: -24.477
flat angles P-C4'-P energy: -18.855
tors. eta vs tors. theta energy: -45.455
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 316
Temperature: 1.250000
Total energy: -506.343635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.343635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.655703 (E_RNA)
where:
Base-Base interactions energy: -364.801
where: short stacking energy: -143.394
Base-Backbone interact. energy: 1.769
local terms energy: -143.858036
where:
bonds (distance) C4'-P energy: -23.858
bonds (distance) P-C4' energy: -18.771
flat angles C4'-P-C4' energy: -34.608
flat angles P-C4'-P energy: -18.399
tors. eta vs tors. theta energy: -48.223
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 316
Temperature: 1.300000
Total energy: -474.167179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.167179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.613455 (E_RNA)
where:
Base-Base interactions energy: -338.877
where: short stacking energy: -133.102
Base-Backbone interact. energy: -0.002
local terms energy: -135.734489
where:
bonds (distance) C4'-P energy: -20.941
bonds (distance) P-C4' energy: -19.369
flat angles C4'-P-C4' energy: -29.340
flat angles P-C4'-P energy: -22.298
tors. eta vs tors. theta energy: -43.787
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: 10, replica: 7
=====================================
Write number: 316
Temperature: 1.350000
Total energy: -438.453804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.453804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.314826 (E_RNA)
where:
Base-Base interactions energy: -316.530
where: short stacking energy: -119.972
Base-Backbone interact. energy: 0.261
local terms energy: -124.046271
where:
bonds (distance) C4'-P energy: -20.578
bonds (distance) P-C4' energy: -20.005
flat angles C4'-P-C4' energy: -29.799
flat angles P-C4'-P energy: -16.928
tors. eta vs tors. theta energy: -36.737
Dist. restrs. and SS energy: 1.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 317
Temperature: 0.900000
Total energy: -548.686711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.686711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.930437 (E_RNA)
where:
Base-Base interactions energy: -398.343
where: short stacking energy: -155.452
Base-Backbone interact. energy: -0.042
local terms energy: -152.916173
where:
bonds (distance) C4'-P energy: -27.165
bonds (distance) P-C4' energy: -24.402
flat angles C4'-P-C4' energy: -28.340
flat angles P-C4'-P energy: -22.311
tors. eta vs tors. theta energy: -50.698
Dist. restrs. and SS energy: 1.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.371 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 317
Temperature: 0.950000
Total energy: -525.833156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.833156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.523958 (E_RNA)
where:
Base-Base interactions energy: -377.922
where: short stacking energy: -146.591
Base-Backbone interact. energy: -0.102
local terms energy: -149.500345
where:
bonds (distance) C4'-P energy: -26.102
bonds (distance) P-C4' energy: -24.108
flat angles C4'-P-C4' energy: -31.254
flat angles P-C4'-P energy: -24.096
tors. eta vs tors. theta energy: -43.939
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: 3, replica: 9
=====================================
Write number: 317
Temperature: 1.000000
Total energy: -533.568966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.568966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.731305 (E_RNA)
where:
Base-Base interactions energy: -376.112
where: short stacking energy: -141.770
Base-Backbone interact. energy: -0.024
local terms energy: -157.594646
where:
bonds (distance) C4'-P energy: -28.677
bonds (distance) P-C4' energy: -26.884
flat angles C4'-P-C4' energy: -34.156
flat angles P-C4'-P energy: -21.908
tors. eta vs tors. theta energy: -45.970
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 317
Temperature: 1.050000
Total energy: -525.186299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.186299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.331072 (E_RNA)
where:
Base-Base interactions energy: -376.974
where: short stacking energy: -144.002
Base-Backbone interact. energy: -0.010
local terms energy: -149.084753
where:
bonds (distance) C4'-P energy: -29.505
bonds (distance) P-C4' energy: -18.136
flat angles C4'-P-C4' energy: -30.052
flat angles P-C4'-P energy: -24.543
tors. eta vs tors. theta energy: -46.850
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 317
Temperature: 1.100000
Total energy: -514.604198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.604198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.381222 (E_RNA)
where:
Base-Base interactions energy: -368.263
where: short stacking energy: -148.477
Base-Backbone interact. energy: -0.010
local terms energy: -147.107905
where:
bonds (distance) C4'-P energy: -26.132
bonds (distance) P-C4' energy: -28.971
flat angles C4'-P-C4' energy: -24.234
flat angles P-C4'-P energy: -21.386
tors. eta vs tors. theta energy: -46.385
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: 8
=====================================
Write number: 317
Temperature: 1.150000
Total energy: -499.529297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.529297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.359324 (E_RNA)
where:
Base-Base interactions energy: -358.928
where: short stacking energy: -140.989
Base-Backbone interact. energy: -0.071
local terms energy: -141.848461
where:
bonds (distance) C4'-P energy: -25.639
bonds (distance) P-C4' energy: -21.097
flat angles C4'-P-C4' energy: -25.740
flat angles P-C4'-P energy: -23.438
tors. eta vs tors. theta energy: -45.935
Dist. restrs. and SS energy: 0.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 317
Temperature: 1.200000
Total energy: -487.273259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.273259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.612893 (E_RNA)
where:
Base-Base interactions energy: -354.408
where: short stacking energy: -128.951
Base-Backbone interact. energy: 1.802
local terms energy: -136.007175
where:
bonds (distance) C4'-P energy: -20.901
bonds (distance) P-C4' energy: -31.629
flat angles C4'-P-C4' energy: -22.207
flat angles P-C4'-P energy: -20.260
tors. eta vs tors. theta energy: -41.009
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: 10
=====================================
Write number: 317
Temperature: 1.250000
Total energy: -485.134831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.134831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.261042 (E_RNA)
where:
Base-Base interactions energy: -354.388
where: short stacking energy: -130.731
Base-Backbone interact. energy: -0.003
local terms energy: -130.870945
where:
bonds (distance) C4'-P energy: -23.109
bonds (distance) P-C4' energy: -23.049
flat angles C4'-P-C4' energy: -23.884
flat angles P-C4'-P energy: -16.790
tors. eta vs tors. theta energy: -44.037
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 317
Temperature: 1.300000
Total energy: -492.322156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.322156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.810576 (E_RNA)
where:
Base-Base interactions energy: -349.977
where: short stacking energy: -136.355
Base-Backbone interact. energy: -0.003
local terms energy: -143.294197
where:
bonds (distance) C4'-P energy: -19.988
bonds (distance) P-C4' energy: -28.981
flat angles C4'-P-C4' energy: -26.418
flat angles P-C4'-P energy: -25.364
tors. eta vs tors. theta energy: -42.543
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 317
Temperature: 1.350000
Total energy: -413.031375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.031375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.893465 (E_RNA)
where:
Base-Base interactions energy: -303.931
where: short stacking energy: -109.393
Base-Backbone interact. energy: 1.840
local terms energy: -112.284242
where:
bonds (distance) C4'-P energy: -22.633
bonds (distance) P-C4' energy: -16.662
flat angles C4'-P-C4' energy: -24.924
flat angles P-C4'-P energy: -13.610
tors. eta vs tors. theta energy: -34.455
Dist. restrs. and SS energy: 0.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 318
Temperature: 0.900000
Total energy: -540.581474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.581474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.661121 (E_RNA)
where:
Base-Base interactions energy: -382.379
where: short stacking energy: -148.017
Base-Backbone interact. energy: -0.016
local terms energy: -158.266243
where:
bonds (distance) C4'-P energy: -27.961
bonds (distance) P-C4' energy: -30.763
flat angles C4'-P-C4' energy: -30.616
flat angles P-C4'-P energy: -22.618
tors. eta vs tors. theta energy: -46.308
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 318
Temperature: 0.950000
Total energy: -537.847201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.847201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.605891 (E_RNA)
where:
Base-Base interactions energy: -384.348
where: short stacking energy: -150.523
Base-Backbone interact. energy: -0.017
local terms energy: -154.240796
where:
bonds (distance) C4'-P energy: -22.042
bonds (distance) P-C4' energy: -25.148
flat angles C4'-P-C4' energy: -34.537
flat angles P-C4'-P energy: -21.678
tors. eta vs tors. theta energy: -50.834
Dist. restrs. and SS energy: 0.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 318
Temperature: 1.000000
Total energy: -533.688949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.688949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.915782 (E_RNA)
where:
Base-Base interactions energy: -383.101
where: short stacking energy: -156.036
Base-Backbone interact. energy: -0.014
local terms energy: -150.800593
where:
bonds (distance) C4'-P energy: -25.092
bonds (distance) P-C4' energy: -25.235
flat angles C4'-P-C4' energy: -28.896
flat angles P-C4'-P energy: -22.803
tors. eta vs tors. theta energy: -48.774
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 318
Temperature: 1.050000
Total energy: -527.321107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.321107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.971067 (E_RNA)
where:
Base-Base interactions energy: -376.522
where: short stacking energy: -146.045
Base-Backbone interact. energy: 0.218
local terms energy: -151.667556
where:
bonds (distance) C4'-P energy: -23.248
bonds (distance) P-C4' energy: -21.425
flat angles C4'-P-C4' energy: -33.576
flat angles P-C4'-P energy: -24.315
tors. eta vs tors. theta energy: -49.103
Dist. restrs. and SS energy: 0.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 318
Temperature: 1.100000
Total energy: -502.295025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.295025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.419872 (E_RNA)
where:
Base-Base interactions energy: -360.895
where: short stacking energy: -131.789
Base-Backbone interact. energy: -0.015
local terms energy: -141.976848
where:
bonds (distance) C4'-P energy: -21.353
bonds (distance) P-C4' energy: -25.487
flat angles C4'-P-C4' energy: -25.745
flat angles P-C4'-P energy: -21.542
tors. eta vs tors. theta energy: -47.850
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 318
Temperature: 1.150000
Total energy: -508.563787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.563787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.888765 (E_RNA)
where:
Base-Base interactions energy: -364.319
where: short stacking energy: -137.797
Base-Backbone interact. energy: -0.014
local terms energy: -144.556133
where:
bonds (distance) C4'-P energy: -23.072
bonds (distance) P-C4' energy: -27.634
flat angles C4'-P-C4' energy: -29.244
flat angles P-C4'-P energy: -22.532
tors. eta vs tors. theta energy: -42.074
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: 10
=====================================
Write number: 318
Temperature: 1.200000
Total energy: -491.456043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.456043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.619254 (E_RNA)
where:
Base-Base interactions energy: -351.220
where: short stacking energy: -132.199
Base-Backbone interact. energy: -0.067
local terms energy: -140.332300
where:
bonds (distance) C4'-P energy: -28.844
bonds (distance) P-C4' energy: -28.883
flat angles C4'-P-C4' energy: -26.402
flat angles P-C4'-P energy: -12.717
tors. eta vs tors. theta energy: -43.486
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 318
Temperature: 1.250000
Total energy: -493.484888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.484888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.798030 (E_RNA)
where:
Base-Base interactions energy: -354.334
where: short stacking energy: -135.224
Base-Backbone interact. energy: -0.010
local terms energy: -139.454585
where:
bonds (distance) C4'-P energy: -27.269
bonds (distance) P-C4' energy: -26.525
flat angles C4'-P-C4' energy: -25.091
flat angles P-C4'-P energy: -16.204
tors. eta vs tors. theta energy: -44.365
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 318
Temperature: 1.300000
Total energy: -497.351326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.351326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.649587 (E_RNA)
where:
Base-Base interactions energy: -352.726
where: short stacking energy: -131.805
Base-Backbone interact. energy: -0.405
local terms energy: -144.518018
where:
bonds (distance) C4'-P energy: -23.220
bonds (distance) P-C4' energy: -23.251
flat angles C4'-P-C4' energy: -29.651
flat angles P-C4'-P energy: -22.506
tors. eta vs tors. theta energy: -45.890
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 318
Temperature: 1.350000
Total energy: -414.243452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.243452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.503555 (E_RNA)
where:
Base-Base interactions energy: -294.924
where: short stacking energy: -110.815
Base-Backbone interact. energy: -0.619
local terms energy: -120.960340
where:
bonds (distance) C4'-P energy: -26.006
bonds (distance) P-C4' energy: -22.288
flat angles C4'-P-C4' energy: -26.183
flat angles P-C4'-P energy: -14.151
tors. eta vs tors. theta energy: -32.331
Dist. restrs. and SS energy: 2.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 319
Temperature: 0.900000
Total energy: -551.935148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.935148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.905056 (E_RNA)
where:
Base-Base interactions energy: -388.600
where: short stacking energy: -148.355
Base-Backbone interact. energy: -0.001
local terms energy: -164.304061
where:
bonds (distance) C4'-P energy: -27.576
bonds (distance) P-C4' energy: -30.837
flat angles C4'-P-C4' energy: -29.626
flat angles P-C4'-P energy: -27.240
tors. eta vs tors. theta energy: -49.024
Dist. restrs. and SS energy: 0.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 319
Temperature: 0.950000
Total energy: -542.903798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.903798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.063006 (E_RNA)
where:
Base-Base interactions energy: -384.104
where: short stacking energy: -149.278
Base-Backbone interact. energy: -0.001
local terms energy: -159.342963
where:
bonds (distance) C4'-P energy: -26.666
bonds (distance) P-C4' energy: -28.146
flat angles C4'-P-C4' energy: -29.791
flat angles P-C4'-P energy: -24.487
tors. eta vs tors. theta energy: -50.253
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 319
Temperature: 1.000000
Total energy: -523.683037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.683037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.275339 (E_RNA)
where:
Base-Base interactions energy: -366.975
where: short stacking energy: -146.770
Base-Backbone interact. energy: 2.245
local terms energy: -159.545353
where:
bonds (distance) C4'-P energy: -26.016
bonds (distance) P-C4' energy: -31.025
flat angles C4'-P-C4' energy: -30.395
flat angles P-C4'-P energy: -23.910
tors. eta vs tors. theta energy: -48.199
Dist. restrs. and SS energy: 0.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 319
Temperature: 1.050000
Total energy: -521.613827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.613827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.861537 (E_RNA)
where:
Base-Base interactions energy: -377.235
where: short stacking energy: -140.550
Base-Backbone interact. energy: -0.003
local terms energy: -145.623894
where:
bonds (distance) C4'-P energy: -23.215
bonds (distance) P-C4' energy: -31.129
flat angles C4'-P-C4' energy: -28.967
flat angles P-C4'-P energy: -17.399
tors. eta vs tors. theta energy: -44.913
Dist. restrs. and SS energy: 1.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 319
Temperature: 1.100000
Total energy: -516.506558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.506558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.913104 (E_RNA)
where:
Base-Base interactions energy: -369.465
where: short stacking energy: -140.198
Base-Backbone interact. energy: -0.002
local terms energy: -147.445620
where:
bonds (distance) C4'-P energy: -23.677
bonds (distance) P-C4' energy: -26.376
flat angles C4'-P-C4' energy: -29.265
flat angles P-C4'-P energy: -22.295
tors. eta vs tors. theta energy: -45.833
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: 5
=====================================
Write number: 319
Temperature: 1.150000
Total energy: -500.775609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.775609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.239088 (E_RNA)
where:
Base-Base interactions energy: -363.507
where: short stacking energy: -148.661
Base-Backbone interact. energy: -0.026
local terms energy: -137.705571
where:
bonds (distance) C4'-P energy: -22.920
bonds (distance) P-C4' energy: -21.276
flat angles C4'-P-C4' energy: -28.517
flat angles P-C4'-P energy: -21.745
tors. eta vs tors. theta energy: -43.248
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: 7, replica: 10
=====================================
Write number: 319
Temperature: 1.200000
Total energy: -492.993811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.993811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.487097 (E_RNA)
where:
Base-Base interactions energy: -358.461
where: short stacking energy: -138.809
Base-Backbone interact. energy: 0.207
local terms energy: -135.232917
where:
bonds (distance) C4'-P energy: -20.893
bonds (distance) P-C4' energy: -25.656
flat angles C4'-P-C4' energy: -30.406
flat angles P-C4'-P energy: -20.365
tors. eta vs tors. theta energy: -37.912
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 319
Temperature: 1.250000
Total energy: -491.085735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.085735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.724720 (E_RNA)
where:
Base-Base interactions energy: -342.987
where: short stacking energy: -136.309
Base-Backbone interact. energy: -0.173
local terms energy: -148.564584
where:
bonds (distance) C4'-P energy: -25.572
bonds (distance) P-C4' energy: -26.081
flat angles C4'-P-C4' energy: -31.647
flat angles P-C4'-P energy: -19.548
tors. eta vs tors. theta energy: -45.717
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: 9, replica: 3
=====================================
Write number: 319
Temperature: 1.300000
Total energy: -487.714657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.714657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.125462 (E_RNA)
where:
Base-Base interactions energy: -342.734
where: short stacking energy: -132.708
Base-Backbone interact. energy: -0.109
local terms energy: -145.283113
where:
bonds (distance) C4'-P energy: -22.922
bonds (distance) P-C4' energy: -24.781
flat angles C4'-P-C4' energy: -32.434
flat angles P-C4'-P energy: -21.845
tors. eta vs tors. theta energy: -43.302
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 319
Temperature: 1.350000
Total energy: -384.494107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.494107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.293998 (E_RNA)
where:
Base-Base interactions energy: -270.925
where: short stacking energy: -90.209
Base-Backbone interact. energy: 1.254
local terms energy: -116.622276
where:
bonds (distance) C4'-P energy: -18.919
bonds (distance) P-C4' energy: -34.635
flat angles C4'-P-C4' energy: -24.064
flat angles P-C4'-P energy: -12.163
tors. eta vs tors. theta energy: -26.842
Dist. restrs. and SS energy: 1.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 320
Temperature: 0.900000
Total energy: -547.643777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.643777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.914055 (E_RNA)
where:
Base-Base interactions energy: -394.420
where: short stacking energy: -154.119
Base-Backbone interact. energy: -0.000
local terms energy: -155.345065
where:
bonds (distance) C4'-P energy: -29.721
bonds (distance) P-C4' energy: -18.258
flat angles C4'-P-C4' energy: -33.866
flat angles P-C4'-P energy: -23.224
tors. eta vs tors. theta energy: -50.276
Dist. restrs. and SS energy: 1.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 320
Temperature: 0.950000
Total energy: -542.364102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.364102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.693024 (E_RNA)
where:
Base-Base interactions energy: -384.798
where: short stacking energy: -150.341
Base-Backbone interact. energy: 0.175
local terms energy: -158.069628
where:
bonds (distance) C4'-P energy: -28.925
bonds (distance) P-C4' energy: -32.126
flat angles C4'-P-C4' energy: -28.293
flat angles P-C4'-P energy: -20.394
tors. eta vs tors. theta energy: -48.332
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: 3, replica: 9
=====================================
Write number: 320
Temperature: 1.000000
Total energy: -527.348385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.348385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.871340 (E_RNA)
where:
Base-Base interactions energy: -377.844
where: short stacking energy: -149.621
Base-Backbone interact. energy: -0.001
local terms energy: -150.026205
where:
bonds (distance) C4'-P energy: -23.228
bonds (distance) P-C4' energy: -24.646
flat angles C4'-P-C4' energy: -28.252
flat angles P-C4'-P energy: -25.086
tors. eta vs tors. theta energy: -48.813
Dist. restrs. and SS energy: 0.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 320
Temperature: 1.050000
Total energy: -520.997193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.997193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.402023 (E_RNA)
where:
Base-Base interactions energy: -366.111
where: short stacking energy: -143.408
Base-Backbone interact. energy: -0.061
local terms energy: -155.393186
where:
bonds (distance) C4'-P energy: -23.906
bonds (distance) P-C4' energy: -28.382
flat angles C4'-P-C4' energy: -33.531
flat angles P-C4'-P energy: -22.749
tors. eta vs tors. theta energy: -46.825
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 320
Temperature: 1.100000
Total energy: -512.959539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.959539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.330259 (E_RNA)
where:
Base-Base interactions energy: -355.855
where: short stacking energy: -145.772
Base-Backbone interact. energy: -0.157
local terms energy: -157.318004
where:
bonds (distance) C4'-P energy: -29.406
bonds (distance) P-C4' energy: -23.688
flat angles C4'-P-C4' energy: -33.053
flat angles P-C4'-P energy: -25.737
tors. eta vs tors. theta energy: -45.434
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 320
Temperature: 1.150000
Total energy: -501.864215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.864215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.490166 (E_RNA)
where:
Base-Base interactions energy: -358.066
where: short stacking energy: -136.189
Base-Backbone interact. energy: -0.003
local terms energy: -144.717729
where:
bonds (distance) C4'-P energy: -20.408
bonds (distance) P-C4' energy: -28.327
flat angles C4'-P-C4' energy: -27.828
flat angles P-C4'-P energy: -22.735
tors. eta vs tors. theta energy: -45.420
Dist. restrs. and SS energy: 0.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 320
Temperature: 1.200000
Total energy: -490.543032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.543032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.103125 (E_RNA)
where:
Base-Base interactions energy: -351.662
where: short stacking energy: -137.116
Base-Backbone interact. energy: -0.014
local terms energy: -139.427573
where:
bonds (distance) C4'-P energy: -25.117
bonds (distance) P-C4' energy: -27.154
flat angles C4'-P-C4' energy: -29.311
flat angles P-C4'-P energy: -15.858
tors. eta vs tors. theta energy: -41.986
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 320
Temperature: 1.250000
Total energy: -484.931924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.931924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.038972 (E_RNA)
where:
Base-Base interactions energy: -353.216
where: short stacking energy: -133.115
Base-Backbone interact. energy: -0.002
local terms energy: -131.820581
where:
bonds (distance) C4'-P energy: -25.950
bonds (distance) P-C4' energy: -14.545
flat angles C4'-P-C4' energy: -26.592
flat angles P-C4'-P energy: -19.563
tors. eta vs tors. theta energy: -45.171
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 320
Temperature: 1.300000
Total energy: -480.258568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.258568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.734634 (E_RNA)
where:
Base-Base interactions energy: -339.942
where: short stacking energy: -129.823
Base-Backbone interact. energy: -0.011
local terms energy: -140.781147
where:
bonds (distance) C4'-P energy: -21.132
bonds (distance) P-C4' energy: -21.289
flat angles C4'-P-C4' energy: -25.907
flat angles P-C4'-P energy: -22.573
tors. eta vs tors. theta energy: -49.881
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: 10, replica: 7
=====================================
Write number: 320
Temperature: 1.350000
Total energy: -414.819676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.819676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.295831 (E_RNA)
where:
Base-Base interactions energy: -292.806
where: short stacking energy: -108.002
Base-Backbone interact. energy: 1.225
local terms energy: -127.714906
where:
bonds (distance) C4'-P energy: -24.620
bonds (distance) P-C4' energy: -29.627
flat angles C4'-P-C4' energy: -24.561
flat angles P-C4'-P energy: -16.362
tors. eta vs tors. theta energy: -32.545
Dist. restrs. and SS energy: 4.476 (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: 1
=====================================
Write number: 321
Temperature: 0.900000
Total energy: -544.537345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.537345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.663473 (E_RNA)
where:
Base-Base interactions energy: -384.067
where: short stacking energy: -153.513
Base-Backbone interact. energy: -0.003
local terms energy: -160.646834
where:
bonds (distance) C4'-P energy: -25.973
bonds (distance) P-C4' energy: -26.595
flat angles C4'-P-C4' energy: -30.769
flat angles P-C4'-P energy: -26.390
tors. eta vs tors. theta energy: -50.919
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 321
Temperature: 0.950000
Total energy: -538.255653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.255653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.409508 (E_RNA)
where:
Base-Base interactions energy: -383.586
where: short stacking energy: -147.761
Base-Backbone interact. energy: -0.005
local terms energy: -154.818277
where:
bonds (distance) C4'-P energy: -29.426
bonds (distance) P-C4' energy: -25.854
flat angles C4'-P-C4' energy: -28.422
flat angles P-C4'-P energy: -22.005
tors. eta vs tors. theta energy: -49.110
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 321
Temperature: 1.000000
Total energy: -530.593246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.593246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.748525 (E_RNA)
where:
Base-Base interactions energy: -376.497
where: short stacking energy: -146.478
Base-Backbone interact. energy: -0.024
local terms energy: -154.227624
where:
bonds (distance) C4'-P energy: -23.195
bonds (distance) P-C4' energy: -28.547
flat angles C4'-P-C4' energy: -33.358
flat angles P-C4'-P energy: -21.389
tors. eta vs tors. theta energy: -47.738
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 321
Temperature: 1.050000
Total energy: -518.788766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.788766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.313164 (E_RNA)
where:
Base-Base interactions energy: -358.298
where: short stacking energy: -136.968
Base-Backbone interact. energy: -0.157
local terms energy: -160.858694
where:
bonds (distance) C4'-P energy: -29.269
bonds (distance) P-C4' energy: -28.263
flat angles C4'-P-C4' energy: -32.888
flat angles P-C4'-P energy: -25.792
tors. eta vs tors. theta energy: -44.647
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: 6
=====================================
Write number: 321
Temperature: 1.100000
Total energy: -506.853617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.853617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.112126 (E_RNA)
where:
Base-Base interactions energy: -365.503
where: short stacking energy: -145.793
Base-Backbone interact. energy: 0.137
local terms energy: -141.746426
where:
bonds (distance) C4'-P energy: -23.782
bonds (distance) P-C4' energy: -18.936
flat angles C4'-P-C4' energy: -28.195
flat angles P-C4'-P energy: -22.658
tors. eta vs tors. theta energy: -48.175
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: 10
=====================================
Write number: 321
Temperature: 1.150000
Total energy: -500.471504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.471504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.815757 (E_RNA)
where:
Base-Base interactions energy: -358.454
where: short stacking energy: -145.952
Base-Backbone interact. energy: -0.001
local terms energy: -142.360998
where:
bonds (distance) C4'-P energy: -30.303
bonds (distance) P-C4' energy: -20.729
flat angles C4'-P-C4' energy: -31.362
flat angles P-C4'-P energy: -12.822
tors. eta vs tors. theta energy: -47.145
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 321
Temperature: 1.200000
Total energy: -486.910882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.910882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.520181 (E_RNA)
where:
Base-Base interactions energy: -352.222
where: short stacking energy: -137.060
Base-Backbone interact. energy: -0.193
local terms energy: -136.464679
where:
bonds (distance) C4'-P energy: -22.875
bonds (distance) P-C4' energy: -25.674
flat angles C4'-P-C4' energy: -27.058
flat angles P-C4'-P energy: -19.112
tors. eta vs tors. theta energy: -41.746
Dist. restrs. and SS energy: 0.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.360 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 321
Temperature: 1.250000
Total energy: -504.577431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.577431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.912386 (E_RNA)
where:
Base-Base interactions energy: -365.082
where: short stacking energy: -144.131
Base-Backbone interact. energy: -0.013
local terms energy: -140.106983
where:
bonds (distance) C4'-P energy: -22.813
bonds (distance) P-C4' energy: -24.877
flat angles C4'-P-C4' energy: -27.937
flat angles P-C4'-P energy: -19.970
tors. eta vs tors. theta energy: -44.510
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 321
Temperature: 1.300000
Total energy: -484.634677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.634677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.680700 (E_RNA)
where:
Base-Base interactions energy: -343.376
where: short stacking energy: -134.288
Base-Backbone interact. energy: -0.009
local terms energy: -143.295801
where:
bonds (distance) C4'-P energy: -22.492
bonds (distance) P-C4' energy: -23.735
flat angles C4'-P-C4' energy: -30.276
flat angles P-C4'-P energy: -20.851
tors. eta vs tors. theta energy: -45.942
Dist. restrs. and SS energy: 2.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 321
Temperature: 1.350000
Total energy: -423.254157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.254157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.579471 (E_RNA)
where:
Base-Base interactions energy: -304.599
where: short stacking energy: -114.169
Base-Backbone interact. energy: 3.548
local terms energy: -124.528828
where:
bonds (distance) C4'-P energy: -23.661
bonds (distance) P-C4' energy: -20.177
flat angles C4'-P-C4' energy: -30.901
flat angles P-C4'-P energy: -20.362
tors. eta vs tors. theta energy: -29.429
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: 1
=====================================
Write number: 322
Temperature: 0.900000
Total energy: -542.016903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.016903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.494772 (E_RNA)
where:
Base-Base interactions energy: -388.733
where: short stacking energy: -152.271
Base-Backbone interact. energy: -0.002
local terms energy: -154.824584
where:
bonds (distance) C4'-P energy: -27.843
bonds (distance) P-C4' energy: -29.482
flat angles C4'-P-C4' energy: -28.352
flat angles P-C4'-P energy: -22.053
tors. eta vs tors. theta energy: -47.095
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.065 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 322
Temperature: 0.950000
Total energy: -540.198488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.198488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.363038 (E_RNA)
where:
Base-Base interactions energy: -379.757
where: short stacking energy: -148.346
Base-Backbone interact. energy: -0.002
local terms energy: -160.603561
where:
bonds (distance) C4'-P energy: -29.393
bonds (distance) P-C4' energy: -29.858
flat angles C4'-P-C4' energy: -32.734
flat angles P-C4'-P energy: -20.064
tors. eta vs tors. theta energy: -48.555
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 322
Temperature: 1.000000
Total energy: -521.535746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.535746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.804872 (E_RNA)
where:
Base-Base interactions energy: -373.733
where: short stacking energy: -145.166
Base-Backbone interact. energy: -0.015
local terms energy: -148.056990
where:
bonds (distance) C4'-P energy: -27.863
bonds (distance) P-C4' energy: -30.002
flat angles C4'-P-C4' energy: -28.647
flat angles P-C4'-P energy: -19.234
tors. eta vs tors. theta energy: -42.311
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 322
Temperature: 1.050000
Total energy: -533.680791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.680791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.308219 (E_RNA)
where:
Base-Base interactions energy: -380.058
where: short stacking energy: -151.576
Base-Backbone interact. energy: -0.003
local terms energy: -154.247825
where:
bonds (distance) C4'-P energy: -23.750
bonds (distance) P-C4' energy: -25.352
flat angles C4'-P-C4' energy: -32.876
flat angles P-C4'-P energy: -22.379
tors. eta vs tors. theta energy: -49.892
Dist. restrs. and SS energy: 0.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 322
Temperature: 1.100000
Total energy: -505.031925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.031925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.318259 (E_RNA)
where:
Base-Base interactions energy: -368.132
where: short stacking energy: -139.117
Base-Backbone interact. energy: -0.001
local terms energy: -137.185511
where:
bonds (distance) C4'-P energy: -19.476
bonds (distance) P-C4' energy: -19.538
flat angles C4'-P-C4' energy: -32.949
flat angles P-C4'-P energy: -19.727
tors. eta vs tors. theta energy: -45.494
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 322
Temperature: 1.150000
Total energy: -513.485126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.485126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.767281 (E_RNA)
where:
Base-Base interactions energy: -365.822
where: short stacking energy: -142.785
Base-Backbone interact. energy: -0.164
local terms energy: -147.780798
where:
bonds (distance) C4'-P energy: -14.274
bonds (distance) P-C4' energy: -28.806
flat angles C4'-P-C4' energy: -34.256
flat angles P-C4'-P energy: -22.550
tors. eta vs tors. theta energy: -47.894
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 322
Temperature: 1.200000
Total energy: -506.138005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.138005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.195222 (E_RNA)
where:
Base-Base interactions energy: -358.047
where: short stacking energy: -139.136
Base-Backbone interact. energy: -0.027
local terms energy: -149.120759
where:
bonds (distance) C4'-P energy: -23.273
bonds (distance) P-C4' energy: -27.991
flat angles C4'-P-C4' energy: -33.361
flat angles P-C4'-P energy: -17.524
tors. eta vs tors. theta energy: -46.972
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: 8, replica: 3
=====================================
Write number: 322
Temperature: 1.250000
Total energy: -485.871564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.871564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.041039 (E_RNA)
where:
Base-Base interactions energy: -356.727
where: short stacking energy: -134.819
Base-Backbone interact. energy: -0.003
local terms energy: -129.310895
where:
bonds (distance) C4'-P energy: -14.190
bonds (distance) P-C4' energy: -23.776
flat angles C4'-P-C4' energy: -27.586
flat angles P-C4'-P energy: -19.281
tors. eta vs tors. theta energy: -44.478
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 322
Temperature: 1.300000
Total energy: -498.014710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.014710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.136685 (E_RNA)
where:
Base-Base interactions energy: -355.570
where: short stacking energy: -143.269
Base-Backbone interact. energy: 0.372
local terms energy: -142.939307
where:
bonds (distance) C4'-P energy: -25.151
bonds (distance) P-C4' energy: -26.357
flat angles C4'-P-C4' energy: -29.751
flat angles P-C4'-P energy: -15.915
tors. eta vs tors. theta energy: -45.765
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 322
Temperature: 1.350000
Total energy: -394.235271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.235271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.958317 (E_RNA)
where:
Base-Base interactions energy: -280.575
where: short stacking energy: -101.951
Base-Backbone interact. energy: -0.025
local terms energy: -116.358306
where:
bonds (distance) C4'-P energy: -19.342
bonds (distance) P-C4' energy: -19.046
flat angles C4'-P-C4' energy: -26.924
flat angles P-C4'-P energy: -21.544
tors. eta vs tors. theta energy: -29.503
Dist. restrs. and SS energy: 2.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 323
Temperature: 0.900000
Total energy: -537.471530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.471530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.516182 (E_RNA)
where:
Base-Base interactions energy: -380.610
where: short stacking energy: -147.842
Base-Backbone interact. energy: -0.001
local terms energy: -157.904727
where:
bonds (distance) C4'-P energy: -27.641
bonds (distance) P-C4' energy: -29.948
flat angles C4'-P-C4' energy: -30.609
flat angles P-C4'-P energy: -22.266
tors. eta vs tors. theta energy: -47.441
Dist. restrs. and SS energy: 1.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 323
Temperature: 0.950000
Total energy: -537.180607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.180607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.466438 (E_RNA)
where:
Base-Base interactions energy: -377.038
where: short stacking energy: -146.630
Base-Backbone interact. energy: -0.015
local terms energy: -160.414298
where:
bonds (distance) C4'-P energy: -28.597
bonds (distance) P-C4' energy: -28.167
flat angles C4'-P-C4' energy: -31.590
flat angles P-C4'-P energy: -24.208
tors. eta vs tors. theta energy: -47.853
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 323
Temperature: 1.000000
Total energy: -535.207520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.207520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.511274 (E_RNA)
where:
Base-Base interactions energy: -383.798
where: short stacking energy: -149.927
Base-Backbone interact. energy: -0.001
local terms energy: -151.985125
where:
bonds (distance) C4'-P energy: -24.134
bonds (distance) P-C4' energy: -29.424
flat angles C4'-P-C4' energy: -28.049
flat angles P-C4'-P energy: -22.050
tors. eta vs tors. theta energy: -48.329
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 323
Temperature: 1.050000
Total energy: -525.141395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.141395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.786400 (E_RNA)
where:
Base-Base interactions energy: -377.350
where: short stacking energy: -145.075
Base-Backbone interact. energy: -0.021
local terms energy: -148.415149
where:
bonds (distance) C4'-P energy: -22.824
bonds (distance) P-C4' energy: -24.656
flat angles C4'-P-C4' energy: -31.651
flat angles P-C4'-P energy: -20.732
tors. eta vs tors. theta energy: -48.553
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: 5, replica: 6
=====================================
Write number: 323
Temperature: 1.100000
Total energy: -520.095703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.095703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.638708 (E_RNA)
where:
Base-Base interactions energy: -364.052
where: short stacking energy: -137.108
Base-Backbone interact. energy: -0.046
local terms energy: -156.596784
where:
bonds (distance) C4'-P energy: -27.990
bonds (distance) P-C4' energy: -25.691
flat angles C4'-P-C4' energy: -30.750
flat angles P-C4'-P energy: -25.365
tors. eta vs tors. theta energy: -46.801
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 323
Temperature: 1.150000
Total energy: -510.007317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.007317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.277661 (E_RNA)
where:
Base-Base interactions energy: -370.675
where: short stacking energy: -148.371
Base-Backbone interact. energy: -0.056
local terms energy: -139.547574
where:
bonds (distance) C4'-P energy: -17.728
bonds (distance) P-C4' energy: -23.929
flat angles C4'-P-C4' energy: -29.283
flat angles P-C4'-P energy: -19.420
tors. eta vs tors. theta energy: -49.187
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 323
Temperature: 1.200000
Total energy: -498.318838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.318838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.447985 (E_RNA)
where:
Base-Base interactions energy: -356.349
where: short stacking energy: -137.485
Base-Backbone interact. energy: -0.021
local terms energy: -142.077716
where:
bonds (distance) C4'-P energy: -19.439
bonds (distance) P-C4' energy: -23.988
flat angles C4'-P-C4' energy: -29.054
flat angles P-C4'-P energy: -22.252
tors. eta vs tors. theta energy: -47.345
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: 8, replica: 4
=====================================
Write number: 323
Temperature: 1.250000
Total energy: -493.133030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.133030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.335049 (E_RNA)
where:
Base-Base interactions energy: -349.741
where: short stacking energy: -128.534
Base-Backbone interact. energy: -0.029
local terms energy: -144.565532
where:
bonds (distance) C4'-P energy: -29.750
bonds (distance) P-C4' energy: -22.939
flat angles C4'-P-C4' energy: -26.762
flat angles P-C4'-P energy: -19.773
tors. eta vs tors. theta energy: -45.341
Dist. restrs. and SS energy: 1.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 323
Temperature: 1.300000
Total energy: -488.689385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.689385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.963390 (E_RNA)
where:
Base-Base interactions energy: -354.138
where: short stacking energy: -138.547
Base-Backbone interact. energy: -0.005
local terms energy: -135.820774
where:
bonds (distance) C4'-P energy: -25.986
bonds (distance) P-C4' energy: -23.683
flat angles C4'-P-C4' energy: -23.447
flat angles P-C4'-P energy: -14.563
tors. eta vs tors. theta energy: -48.143
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: 10, replica: 7
=====================================
Write number: 323
Temperature: 1.350000
Total energy: -397.781195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.781195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.896169 (E_RNA)
where:
Base-Base interactions energy: -294.315
where: short stacking energy: -104.578
Base-Backbone interact. energy: -0.170
local terms energy: -108.079118
where:
bonds (distance) C4'-P energy: -16.509
bonds (distance) P-C4' energy: -24.992
flat angles C4'-P-C4' energy: -22.481
flat angles P-C4'-P energy: -13.819
tors. eta vs tors. theta energy: -30.279
Dist. restrs. and SS energy: 2.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.668 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 324
Temperature: 0.900000
Total energy: -547.124725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.124725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.219379 (E_RNA)
where:
Base-Base interactions energy: -388.842
where: short stacking energy: -152.987
Base-Backbone interact. energy: -0.007
local terms energy: -158.369724
where:
bonds (distance) C4'-P energy: -25.182
bonds (distance) P-C4' energy: -29.014
flat angles C4'-P-C4' energy: -31.048
flat angles P-C4'-P energy: -22.081
tors. eta vs tors. theta energy: -51.044
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 324
Temperature: 0.950000
Total energy: -538.430415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.430415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.867442 (E_RNA)
where:
Base-Base interactions energy: -375.933
where: short stacking energy: -141.770
Base-Backbone interact. energy: -0.009
local terms energy: -162.925557
where:
bonds (distance) C4'-P energy: -27.127
bonds (distance) P-C4' energy: -32.974
flat angles C4'-P-C4' energy: -31.580
flat angles P-C4'-P energy: -24.075
tors. eta vs tors. theta energy: -47.169
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 324
Temperature: 1.000000
Total energy: -533.763081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.763081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.162857 (E_RNA)
where:
Base-Base interactions energy: -380.467
where: short stacking energy: -151.186
Base-Backbone interact. energy: -0.001
local terms energy: -153.804723
where:
bonds (distance) C4'-P energy: -22.485
bonds (distance) P-C4' energy: -27.893
flat angles C4'-P-C4' energy: -30.823
flat angles P-C4'-P energy: -23.297
tors. eta vs tors. theta energy: -49.307
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 324
Temperature: 1.050000
Total energy: -522.690543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.690543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.839146 (E_RNA)
where:
Base-Base interactions energy: -372.655
where: short stacking energy: -149.023
Base-Backbone interact. energy: -0.407
local terms energy: -149.776728
where:
bonds (distance) C4'-P energy: -20.231
bonds (distance) P-C4' energy: -28.128
flat angles C4'-P-C4' energy: -33.201
flat angles P-C4'-P energy: -19.994
tors. eta vs tors. theta energy: -48.224
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 324
Temperature: 1.100000
Total energy: -521.888060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.888060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.360734 (E_RNA)
where:
Base-Base interactions energy: -381.163
where: short stacking energy: -150.541
Base-Backbone interact. energy: -0.003
local terms energy: -141.194976
where:
bonds (distance) C4'-P energy: -22.724
bonds (distance) P-C4' energy: -18.941
flat angles C4'-P-C4' energy: -30.342
flat angles P-C4'-P energy: -22.103
tors. eta vs tors. theta energy: -47.085
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: 6, replica: 10
=====================================
Write number: 324
Temperature: 1.150000
Total energy: -514.732330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.732330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.088936 (E_RNA)
where:
Base-Base interactions energy: -378.273
where: short stacking energy: -143.163
Base-Backbone interact. energy: -0.006
local terms energy: -136.810218
where:
bonds (distance) C4'-P energy: -26.367
bonds (distance) P-C4' energy: -27.917
flat angles C4'-P-C4' energy: -21.347
flat angles P-C4'-P energy: -15.070
tors. eta vs tors. theta energy: -46.109
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 324
Temperature: 1.200000
Total energy: -508.162400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.162400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.649938 (E_RNA)
where:
Base-Base interactions energy: -371.946
where: short stacking energy: -149.060
Base-Backbone interact. energy: -0.040
local terms energy: -136.663228
where:
bonds (distance) C4'-P energy: -21.676
bonds (distance) P-C4' energy: -20.798
flat angles C4'-P-C4' energy: -29.681
flat angles P-C4'-P energy: -17.996
tors. eta vs tors. theta energy: -46.512
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: 8, replica: 4
=====================================
Write number: 324
Temperature: 1.250000
Total energy: -496.372846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.372846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.699010 (E_RNA)
where:
Base-Base interactions energy: -356.245
where: short stacking energy: -143.405
Base-Backbone interact. energy: -0.167
local terms energy: -140.286266
where:
bonds (distance) C4'-P energy: -26.832
bonds (distance) P-C4' energy: -18.792
flat angles C4'-P-C4' energy: -31.931
flat angles P-C4'-P energy: -17.967
tors. eta vs tors. theta energy: -44.765
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 324
Temperature: 1.300000
Total energy: -407.576895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.576895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.640756 (E_RNA)
where:
Base-Base interactions energy: -295.183
where: short stacking energy: -112.554
Base-Backbone interact. energy: -0.330
local terms energy: -116.127230
where:
bonds (distance) C4'-P energy: -18.407
bonds (distance) P-C4' energy: -29.167
flat angles C4'-P-C4' energy: -23.912
flat angles P-C4'-P energy: -13.860
tors. eta vs tors. theta energy: -30.781
Dist. restrs. and SS energy: 4.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 324
Temperature: 1.350000
Total energy: -491.473928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.473928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.848382 (E_RNA)
where:
Base-Base interactions energy: -357.760
where: short stacking energy: -138.721
Base-Backbone interact. energy: -0.062
local terms energy: -134.026816
where:
bonds (distance) C4'-P energy: -24.635
bonds (distance) P-C4' energy: -24.725
flat angles C4'-P-C4' energy: -19.224
flat angles P-C4'-P energy: -19.520
tors. eta vs tors. theta energy: -45.922
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 325
Temperature: 0.900000
Total energy: -544.968226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.968226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.128937 (E_RNA)
where:
Base-Base interactions energy: -381.966
where: short stacking energy: -150.143
Base-Backbone interact. energy: -0.002
local terms energy: -163.161055
where:
bonds (distance) C4'-P energy: -26.664
bonds (distance) P-C4' energy: -32.099
flat angles C4'-P-C4' energy: -30.807
flat angles P-C4'-P energy: -25.388
tors. eta vs tors. theta energy: -48.202
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 325
Temperature: 0.950000
Total energy: -541.349060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.349060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.679812 (E_RNA)
where:
Base-Base interactions energy: -383.124
where: short stacking energy: -151.493
Base-Backbone interact. energy: -0.001
local terms energy: -158.637614
where:
bonds (distance) C4'-P energy: -25.581
bonds (distance) P-C4' energy: -30.061
flat angles C4'-P-C4' energy: -28.817
flat angles P-C4'-P energy: -25.013
tors. eta vs tors. theta energy: -49.165
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 325
Temperature: 1.000000
Total energy: -538.454781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.454781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.903440 (E_RNA)
where:
Base-Base interactions energy: -374.319
where: short stacking energy: -146.636
Base-Backbone interact. energy: -0.001
local terms energy: -164.583458
where:
bonds (distance) C4'-P energy: -27.530
bonds (distance) P-C4' energy: -30.061
flat angles C4'-P-C4' energy: -33.591
flat angles P-C4'-P energy: -24.868
tors. eta vs tors. theta energy: -48.533
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 325
Temperature: 1.050000
Total energy: -530.830830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.830830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.943577 (E_RNA)
where:
Base-Base interactions energy: -374.329
where: short stacking energy: -147.706
Base-Backbone interact. energy: 0.320
local terms energy: -156.934094
where:
bonds (distance) C4'-P energy: -21.905
bonds (distance) P-C4' energy: -34.815
flat angles C4'-P-C4' energy: -31.657
flat angles P-C4'-P energy: -22.216
tors. eta vs tors. theta energy: -46.342
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 325
Temperature: 1.100000
Total energy: -533.799862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.799862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.946204 (E_RNA)
where:
Base-Base interactions energy: -384.499
where: short stacking energy: -149.465
Base-Backbone interact. energy: -0.006
local terms energy: -151.804238
where:
bonds (distance) C4'-P energy: -22.267
bonds (distance) P-C4' energy: -25.695
flat angles C4'-P-C4' energy: -31.875
flat angles P-C4'-P energy: -23.717
tors. eta vs tors. theta energy: -48.250
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.363 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 325
Temperature: 1.150000
Total energy: -503.276907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.276907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.793301 (E_RNA)
where:
Base-Base interactions energy: -362.514
where: short stacking energy: -139.739
Base-Backbone interact. energy: -0.379
local terms energy: -140.900421
where:
bonds (distance) C4'-P energy: -23.065
bonds (distance) P-C4' energy: -29.464
flat angles C4'-P-C4' energy: -26.837
flat angles P-C4'-P energy: -18.684
tors. eta vs tors. theta energy: -42.851
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: 8
=====================================
Write number: 325
Temperature: 1.200000
Total energy: -500.610642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.610642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.309291 (E_RNA)
where:
Base-Base interactions energy: -354.652
where: short stacking energy: -135.875
Base-Backbone interact. energy: -0.002
local terms energy: -146.761542
where:
bonds (distance) C4'-P energy: -15.776
bonds (distance) P-C4' energy: -28.576
flat angles C4'-P-C4' energy: -30.120
flat angles P-C4'-P energy: -25.355
tors. eta vs tors. theta energy: -46.935
Dist. restrs. and SS energy: 0.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 325
Temperature: 1.250000
Total energy: -484.138419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.138419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.544323 (E_RNA)
where:
Base-Base interactions energy: -347.654
where: short stacking energy: -136.346
Base-Backbone interact. energy: -0.156
local terms energy: -137.734780
where:
bonds (distance) C4'-P energy: -21.066
bonds (distance) P-C4' energy: -22.731
flat angles C4'-P-C4' energy: -29.590
flat angles P-C4'-P energy: -19.767
tors. eta vs tors. theta energy: -44.581
Dist. restrs. and SS energy: 1.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 325
Temperature: 1.300000
Total energy: -438.484026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.484026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.685241 (E_RNA)
where:
Base-Base interactions energy: -315.485
where: short stacking energy: -120.677
Base-Backbone interact. energy: -0.760
local terms energy: -124.440339
where:
bonds (distance) C4'-P energy: -26.416
bonds (distance) P-C4' energy: -23.935
flat angles C4'-P-C4' energy: -22.247
flat angles P-C4'-P energy: -17.385
tors. eta vs tors. theta energy: -34.456
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: 10, replica: 3
=====================================
Write number: 325
Temperature: 1.350000
Total energy: -486.754463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.754463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.141593 (E_RNA)
where:
Base-Base interactions energy: -338.853
where: short stacking energy: -126.620
Base-Backbone interact. energy: -0.251
local terms energy: -148.037050
where:
bonds (distance) C4'-P energy: -28.318
bonds (distance) P-C4' energy: -23.039
flat angles C4'-P-C4' energy: -32.040
flat angles P-C4'-P energy: -17.004
tors. eta vs tors. theta energy: -47.636
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: 1, replica: 9
=====================================
Write number: 326
Temperature: 0.900000
Total energy: -545.576562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.576562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.687291 (E_RNA)
where:
Base-Base interactions energy: -378.727
where: short stacking energy: -146.517
Base-Backbone interact. energy: -0.004
local terms energy: -166.955714
where:
bonds (distance) C4'-P energy: -30.998
bonds (distance) P-C4' energy: -32.822
flat angles C4'-P-C4' energy: -30.919
flat angles P-C4'-P energy: -24.171
tors. eta vs tors. theta energy: -48.046
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 326
Temperature: 0.950000
Total energy: -548.012256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.012256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.074420 (E_RNA)
where:
Base-Base interactions energy: -389.659
where: short stacking energy: -152.084
Base-Backbone interact. energy: -0.585
local terms energy: -157.830941
where:
bonds (distance) C4'-P energy: -25.832
bonds (distance) P-C4' energy: -27.799
flat angles C4'-P-C4' energy: -32.776
flat angles P-C4'-P energy: -22.559
tors. eta vs tors. theta energy: -48.865
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 326
Temperature: 1.000000
Total energy: -537.026009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.026009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.279450 (E_RNA)
where:
Base-Base interactions energy: -378.495
where: short stacking energy: -139.711
Base-Backbone interact. energy: 2.875
local terms energy: -161.659641
where:
bonds (distance) C4'-P energy: -31.459
bonds (distance) P-C4' energy: -30.624
flat angles C4'-P-C4' energy: -31.083
flat angles P-C4'-P energy: -21.291
tors. eta vs tors. theta energy: -47.202
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 326
Temperature: 1.050000
Total energy: -525.360934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.360934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.746061 (E_RNA)
where:
Base-Base interactions energy: -372.648
where: short stacking energy: -150.682
Base-Backbone interact. energy: -0.010
local terms energy: -153.088352
where:
bonds (distance) C4'-P energy: -27.488
bonds (distance) P-C4' energy: -29.496
flat angles C4'-P-C4' energy: -27.179
flat angles P-C4'-P energy: -23.024
tors. eta vs tors. theta energy: -45.902
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: 5, replica: 5
=====================================
Write number: 326
Temperature: 1.100000
Total energy: -519.072984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.072984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.273948 (E_RNA)
where:
Base-Base interactions energy: -368.510
where: short stacking energy: -146.063
Base-Backbone interact. energy: -0.002
local terms energy: -150.761527
where:
bonds (distance) C4'-P energy: -27.779
bonds (distance) P-C4' energy: -23.218
flat angles C4'-P-C4' energy: -29.668
flat angles P-C4'-P energy: -20.958
tors. eta vs tors. theta energy: -49.139
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 326
Temperature: 1.150000
Total energy: -517.482845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.482845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.714336 (E_RNA)
where:
Base-Base interactions energy: -367.282
where: short stacking energy: -145.827
Base-Backbone interact. energy: -0.040
local terms energy: -150.392425
where:
bonds (distance) C4'-P energy: -29.070
bonds (distance) P-C4' energy: -29.135
flat angles C4'-P-C4' energy: -29.776
flat angles P-C4'-P energy: -16.584
tors. eta vs tors. theta energy: -45.828
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 326
Temperature: 1.200000
Total energy: -491.801140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.801140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.998957 (E_RNA)
where:
Base-Base interactions energy: -350.691
where: short stacking energy: -138.503
Base-Backbone interact. energy: -0.005
local terms energy: -141.303449
where:
bonds (distance) C4'-P energy: -25.261
bonds (distance) P-C4' energy: -27.350
flat angles C4'-P-C4' energy: -23.866
flat angles P-C4'-P energy: -23.287
tors. eta vs tors. theta energy: -41.540
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: 8, replica: 8
=====================================
Write number: 326
Temperature: 1.250000
Total energy: -493.441055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.441055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.040323 (E_RNA)
where:
Base-Base interactions energy: -352.128
where: short stacking energy: -141.003
Base-Backbone interact. energy: -0.015
local terms energy: -141.897737
where:
bonds (distance) C4'-P energy: -31.132
bonds (distance) P-C4' energy: -17.224
flat angles C4'-P-C4' energy: -32.103
flat angles P-C4'-P energy: -16.756
tors. eta vs tors. theta energy: -44.683
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: 9, replica: 3
=====================================
Write number: 326
Temperature: 1.300000
Total energy: -479.620717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.620717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.299673 (E_RNA)
where:
Base-Base interactions energy: -346.173
where: short stacking energy: -128.101
Base-Backbone interact. energy: -0.038
local terms energy: -134.089443
where:
bonds (distance) C4'-P energy: -20.484
bonds (distance) P-C4' energy: -27.092
flat angles C4'-P-C4' energy: -21.635
flat angles P-C4'-P energy: -23.259
tors. eta vs tors. theta energy: -41.619
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: 10, replica: 7
=====================================
Write number: 326
Temperature: 1.350000
Total energy: -407.264178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.264178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.665367 (E_RNA)
where:
Base-Base interactions energy: -294.130
where: short stacking energy: -104.820
Base-Backbone interact. energy: -0.057
local terms energy: -115.478296
where:
bonds (distance) C4'-P energy: -27.711
bonds (distance) P-C4' energy: -14.218
flat angles C4'-P-C4' energy: -28.623
flat angles P-C4'-P energy: -11.104
tors. eta vs tors. theta energy: -33.821
Dist. restrs. and SS energy: 2.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 327
Temperature: 0.900000
Total energy: -545.707650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.707650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.863676 (E_RNA)
where:
Base-Base interactions energy: -385.640
where: short stacking energy: -152.284
Base-Backbone interact. energy: -0.019
local terms energy: -160.204251
where:
bonds (distance) C4'-P energy: -29.059
bonds (distance) P-C4' energy: -31.251
flat angles C4'-P-C4' energy: -29.696
flat angles P-C4'-P energy: -22.559
tors. eta vs tors. theta energy: -47.639
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 327
Temperature: 0.950000
Total energy: -532.405388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.405388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.799046 (E_RNA)
where:
Base-Base interactions energy: -379.902
where: short stacking energy: -145.630
Base-Backbone interact. energy: -0.002
local terms energy: -152.895236
where:
bonds (distance) C4'-P energy: -30.192
bonds (distance) P-C4' energy: -24.417
flat angles C4'-P-C4' energy: -29.141
flat angles P-C4'-P energy: -22.605
tors. eta vs tors. theta energy: -46.540
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 327
Temperature: 1.000000
Total energy: -528.950310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.950310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.535523 (E_RNA)
where:
Base-Base interactions energy: -364.367
where: short stacking energy: -141.508
Base-Backbone interact. energy: -0.008
local terms energy: -165.737822
where:
bonds (distance) C4'-P energy: -29.778
bonds (distance) P-C4' energy: -32.551
flat angles C4'-P-C4' energy: -31.600
flat angles P-C4'-P energy: -25.688
tors. eta vs tors. theta energy: -46.120
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 327
Temperature: 1.050000
Total energy: -512.963839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.963839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.020286 (E_RNA)
where:
Base-Base interactions energy: -368.069
where: short stacking energy: -137.127
Base-Backbone interact. energy: -0.270
local terms energy: -144.681592
where:
bonds (distance) C4'-P energy: -27.171
bonds (distance) P-C4' energy: -28.306
flat angles C4'-P-C4' energy: -27.386
flat angles P-C4'-P energy: -18.072
tors. eta vs tors. theta energy: -43.747
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 327
Temperature: 1.100000
Total energy: -519.409896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.409896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.971742 (E_RNA)
where:
Base-Base interactions energy: -370.008
where: short stacking energy: -144.445
Base-Backbone interact. energy: -0.037
local terms energy: -150.668572
where:
bonds (distance) C4'-P energy: -24.865
bonds (distance) P-C4' energy: -24.220
flat angles C4'-P-C4' energy: -31.569
flat angles P-C4'-P energy: -25.382
tors. eta vs tors. theta energy: -44.632
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 327
Temperature: 1.150000
Total energy: -515.046035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.046035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.391359 (E_RNA)
where:
Base-Base interactions energy: -364.429
where: short stacking energy: -144.661
Base-Backbone interact. energy: -0.010
local terms energy: -150.951972
where:
bonds (distance) C4'-P energy: -28.726
bonds (distance) P-C4' energy: -24.609
flat angles C4'-P-C4' energy: -30.146
flat angles P-C4'-P energy: -19.290
tors. eta vs tors. theta energy: -48.180
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: 7, replica: 4
=====================================
Write number: 327
Temperature: 1.200000
Total energy: -483.521165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.521165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.095000 (E_RNA)
where:
Base-Base interactions energy: -344.854
where: short stacking energy: -124.585
Base-Backbone interact. energy: -0.003
local terms energy: -141.595012
where:
bonds (distance) C4'-P energy: -26.539
bonds (distance) P-C4' energy: -23.394
flat angles C4'-P-C4' energy: -30.756
flat angles P-C4'-P energy: -19.365
tors. eta vs tors. theta energy: -41.541
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.357 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 327
Temperature: 1.250000
Total energy: -493.002505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.002505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.241494 (E_RNA)
where:
Base-Base interactions energy: -357.854
where: short stacking energy: -146.902
Base-Backbone interact. energy: -0.318
local terms energy: -135.069083
where:
bonds (distance) C4'-P energy: -23.879
bonds (distance) P-C4' energy: -23.224
flat angles C4'-P-C4' energy: -21.839
flat angles P-C4'-P energy: -20.550
tors. eta vs tors. theta energy: -45.578
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: 9, replica: 8
=====================================
Write number: 327
Temperature: 1.300000
Total energy: -486.585911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.585911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.122525 (E_RNA)
where:
Base-Base interactions energy: -364.541
where: short stacking energy: -144.451
Base-Backbone interact. energy: -0.164
local terms energy: -122.417576
where:
bonds (distance) C4'-P energy: -7.755
bonds (distance) P-C4' energy: -20.220
flat angles C4'-P-C4' energy: -30.719
flat angles P-C4'-P energy: -20.429
tors. eta vs tors. theta energy: -43.295
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 327
Temperature: 1.350000
Total energy: -420.103430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.103430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.980522 (E_RNA)
where:
Base-Base interactions energy: -305.363
where: short stacking energy: -105.567
Base-Backbone interact. energy: -0.162
local terms energy: -117.455529
where:
bonds (distance) C4'-P energy: -19.180
bonds (distance) P-C4' energy: -27.251
flat angles C4'-P-C4' energy: -29.755
flat angles P-C4'-P energy: -11.396
tors. eta vs tors. theta energy: -29.874
Dist. restrs. and SS energy: 2.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 328
Temperature: 0.900000
Total energy: -553.531461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.531461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.687261 (E_RNA)
where:
Base-Base interactions energy: -386.394
where: short stacking energy: -152.003
Base-Backbone interact. energy: -0.219
local terms energy: -167.074815
where:
bonds (distance) C4'-P energy: -24.229
bonds (distance) P-C4' energy: -33.978
flat angles C4'-P-C4' energy: -34.477
flat angles P-C4'-P energy: -26.596
tors. eta vs tors. theta energy: -47.795
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 328
Temperature: 0.950000
Total energy: -534.253828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.253828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.851720 (E_RNA)
where:
Base-Base interactions energy: -374.549
where: short stacking energy: -150.589
Base-Backbone interact. energy: -0.003
local terms energy: -160.299733
where:
bonds (distance) C4'-P energy: -24.864
bonds (distance) P-C4' energy: -26.867
flat angles C4'-P-C4' energy: -31.067
flat angles P-C4'-P energy: -29.126
tors. eta vs tors. theta energy: -48.375
Dist. restrs. and SS energy: 0.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 328
Temperature: 1.000000
Total energy: -529.437655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.437655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.094820 (E_RNA)
where:
Base-Base interactions energy: -368.383
where: short stacking energy: -146.254
Base-Backbone interact. energy: -0.002
local terms energy: -161.709266
where:
bonds (distance) C4'-P energy: -27.750
bonds (distance) P-C4' energy: -32.779
flat angles C4'-P-C4' energy: -32.961
flat angles P-C4'-P energy: -20.376
tors. eta vs tors. theta energy: -47.844
Dist. restrs. and SS energy: 0.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 328
Temperature: 1.050000
Total energy: -518.750909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.750909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.050780 (E_RNA)
where:
Base-Base interactions energy: -364.801
where: short stacking energy: -139.713
Base-Backbone interact. energy: -0.050
local terms energy: -154.199725
where:
bonds (distance) C4'-P energy: -26.866
bonds (distance) P-C4' energy: -27.504
flat angles C4'-P-C4' energy: -32.755
flat angles P-C4'-P energy: -21.908
tors. eta vs tors. theta energy: -45.167
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 328
Temperature: 1.100000
Total energy: -520.948800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.948800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.406113 (E_RNA)
where:
Base-Base interactions energy: -370.081
where: short stacking energy: -146.189
Base-Backbone interact. energy: -0.004
local terms energy: -151.320200
where:
bonds (distance) C4'-P energy: -27.490
bonds (distance) P-C4' energy: -25.201
flat angles C4'-P-C4' energy: -32.612
flat angles P-C4'-P energy: -20.199
tors. eta vs tors. theta energy: -45.819
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: 6, replica: 6
=====================================
Write number: 328
Temperature: 1.150000
Total energy: -510.339065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.339065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.924624 (E_RNA)
where:
Base-Base interactions energy: -357.909
where: short stacking energy: -139.437
Base-Backbone interact. energy: -0.004
local terms energy: -153.011386
where:
bonds (distance) C4'-P energy: -25.693
bonds (distance) P-C4' energy: -26.618
flat angles C4'-P-C4' energy: -31.449
flat angles P-C4'-P energy: -21.535
tors. eta vs tors. theta energy: -47.716
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: 3
=====================================
Write number: 328
Temperature: 1.200000
Total energy: -487.967405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.967405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.541657 (E_RNA)
where:
Base-Base interactions energy: -353.929
where: short stacking energy: -133.137
Base-Backbone interact. energy: -0.006
local terms energy: -134.606198
where:
bonds (distance) C4'-P energy: -21.015
bonds (distance) P-C4' energy: -28.979
flat angles C4'-P-C4' energy: -23.961
flat angles P-C4'-P energy: -16.968
tors. eta vs tors. theta energy: -43.683
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 328
Temperature: 1.250000
Total energy: -478.798143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.798143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.092586 (E_RNA)
where:
Base-Base interactions energy: -351.391
where: short stacking energy: -133.868
Base-Backbone interact. energy: -0.005
local terms energy: -127.696099
where:
bonds (distance) C4'-P energy: -24.920
bonds (distance) P-C4' energy: -22.335
flat angles C4'-P-C4' energy: -23.971
flat angles P-C4'-P energy: -14.890
tors. eta vs tors. theta energy: -41.581
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 328
Temperature: 1.300000
Total energy: -473.624761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.624761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.877675 (E_RNA)
where:
Base-Base interactions energy: -347.725
where: short stacking energy: -132.561
Base-Backbone interact. energy: -0.009
local terms energy: -127.144404
where:
bonds (distance) C4'-P energy: -19.094
bonds (distance) P-C4' energy: -17.199
flat angles C4'-P-C4' energy: -30.545
flat angles P-C4'-P energy: -17.180
tors. eta vs tors. theta energy: -43.126
Dist. restrs. and SS energy: 1.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 328
Temperature: 1.350000
Total energy: -413.695355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.695355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.043800 (E_RNA)
where:
Base-Base interactions energy: -298.377
where: short stacking energy: -116.998
Base-Backbone interact. energy: -0.036
local terms energy: -120.630261
where:
bonds (distance) C4'-P energy: -19.649
bonds (distance) P-C4' energy: -19.178
flat angles C4'-P-C4' energy: -27.967
flat angles P-C4'-P energy: -20.911
tors. eta vs tors. theta energy: -32.925
Dist. restrs. and SS energy: 5.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 329
Temperature: 0.900000
Total energy: -532.171402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.171402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.765674 (E_RNA)
where:
Base-Base interactions energy: -375.573
where: short stacking energy: -150.974
Base-Backbone interact. energy: -0.075
local terms energy: -157.117583
where:
bonds (distance) C4'-P energy: -28.249
bonds (distance) P-C4' energy: -25.937
flat angles C4'-P-C4' energy: -32.608
flat angles P-C4'-P energy: -22.389
tors. eta vs tors. theta energy: -47.934
Dist. restrs. and SS energy: 0.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 329
Temperature: 0.950000
Total energy: -538.605185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.605185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.949754 (E_RNA)
where:
Base-Base interactions energy: -376.824
where: short stacking energy: -146.372
Base-Backbone interact. energy: -0.002
local terms energy: -162.123588
where:
bonds (distance) C4'-P energy: -30.722
bonds (distance) P-C4' energy: -34.515
flat angles C4'-P-C4' energy: -30.458
flat angles P-C4'-P energy: -19.092
tors. eta vs tors. theta energy: -47.337
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 329
Temperature: 1.000000
Total energy: -530.629157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.629157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.340992 (E_RNA)
where:
Base-Base interactions energy: -380.030
where: short stacking energy: -153.950
Base-Backbone interact. energy: -0.002
local terms energy: -152.308254
where:
bonds (distance) C4'-P energy: -23.914
bonds (distance) P-C4' energy: -22.118
flat angles C4'-P-C4' energy: -32.364
flat angles P-C4'-P energy: -23.888
tors. eta vs tors. theta energy: -50.024
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: 4, replica: 10
=====================================
Write number: 329
Temperature: 1.050000
Total energy: -520.317549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.317549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.374773 (E_RNA)
where:
Base-Base interactions energy: -369.275
where: short stacking energy: -138.838
Base-Backbone interact. energy: -0.000
local terms energy: -152.219939
where:
bonds (distance) C4'-P energy: -27.352
bonds (distance) P-C4' energy: -25.794
flat angles C4'-P-C4' energy: -32.028
flat angles P-C4'-P energy: -22.572
tors. eta vs tors. theta energy: -44.474
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.120 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 329
Temperature: 1.100000
Total energy: -516.327742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.327742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.485642 (E_RNA)
where:
Base-Base interactions energy: -373.303
where: short stacking energy: -141.728
Base-Backbone interact. energy: -0.167
local terms energy: -143.015402
where:
bonds (distance) C4'-P energy: -27.903
bonds (distance) P-C4' energy: -22.961
flat angles C4'-P-C4' energy: -26.535
flat angles P-C4'-P energy: -20.725
tors. eta vs tors. theta energy: -44.892
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 329
Temperature: 1.150000
Total energy: -511.523616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.523616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.869469 (E_RNA)
where:
Base-Base interactions energy: -364.784
where: short stacking energy: -141.801
Base-Backbone interact. energy: -0.017
local terms energy: -150.596163
where:
bonds (distance) C4'-P energy: -22.091
bonds (distance) P-C4' energy: -30.405
flat angles C4'-P-C4' energy: -28.486
flat angles P-C4'-P energy: -22.754
tors. eta vs tors. theta energy: -46.861
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.528 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 329
Temperature: 1.200000
Total energy: -486.355787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.355787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.951880 (E_RNA)
where:
Base-Base interactions energy: -338.393
where: short stacking energy: -133.581
Base-Backbone interact. energy: -0.024
local terms energy: -149.847865
where:
bonds (distance) C4'-P energy: -20.084
bonds (distance) P-C4' energy: -25.037
flat angles C4'-P-C4' energy: -33.753
flat angles P-C4'-P energy: -23.853
tors. eta vs tors. theta energy: -47.122
Dist. restrs. and SS energy: 0.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.313 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 329
Temperature: 1.250000
Total energy: -495.028935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.028935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.370300 (E_RNA)
where:
Base-Base interactions energy: -359.876
where: short stacking energy: -132.500
Base-Backbone interact. energy: -0.026
local terms energy: -136.467821
where:
bonds (distance) C4'-P energy: -20.536
bonds (distance) P-C4' energy: -20.935
flat angles C4'-P-C4' energy: -28.879
flat angles P-C4'-P energy: -18.915
tors. eta vs tors. theta energy: -47.203
Dist. restrs. and SS energy: 1.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 329
Temperature: 1.300000
Total energy: -481.019060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.019060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.779105 (E_RNA)
where:
Base-Base interactions energy: -346.091
where: short stacking energy: -132.273
Base-Backbone interact. energy: -0.048
local terms energy: -135.639469
where:
bonds (distance) C4'-P energy: -29.323
bonds (distance) P-C4' energy: -28.570
flat angles C4'-P-C4' energy: -24.161
flat angles P-C4'-P energy: -15.130
tors. eta vs tors. theta energy: -38.456
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: 10, replica: 7
=====================================
Write number: 329
Temperature: 1.350000
Total energy: -394.793750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.793750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.068374 (E_RNA)
where:
Base-Base interactions energy: -285.437
where: short stacking energy: -100.605
Base-Backbone interact. energy: -0.218
local terms energy: -113.413544
where:
bonds (distance) C4'-P energy: -23.649
bonds (distance) P-C4' energy: -26.740
flat angles C4'-P-C4' energy: -22.519
flat angles P-C4'-P energy: -13.375
tors. eta vs tors. theta energy: -27.130
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: 1, replica: 1
=====================================
Write number: 330
Temperature: 0.900000
Total energy: -533.688921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.688921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.789672 (E_RNA)
where:
Base-Base interactions energy: -379.747
where: short stacking energy: -147.444
Base-Backbone interact. energy: -0.684
local terms energy: -153.359332
where:
bonds (distance) C4'-P energy: -23.607
bonds (distance) P-C4' energy: -21.304
flat angles C4'-P-C4' energy: -32.901
flat angles P-C4'-P energy: -25.627
tors. eta vs tors. theta energy: -49.920
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 330
Temperature: 0.950000
Total energy: -542.906736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.906736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.191046 (E_RNA)
where:
Base-Base interactions energy: -393.369
where: short stacking energy: -153.265
Base-Backbone interact. energy: -0.023
local terms energy: -149.798160
where:
bonds (distance) C4'-P energy: -22.129
bonds (distance) P-C4' energy: -32.222
flat angles C4'-P-C4' energy: -29.683
flat angles P-C4'-P energy: -19.475
tors. eta vs tors. theta energy: -46.290
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 330
Temperature: 1.000000
Total energy: -546.409121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.409121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.817133 (E_RNA)
where:
Base-Base interactions energy: -388.278
where: short stacking energy: -156.735
Base-Backbone interact. energy: -0.008
local terms energy: -158.530613
where:
bonds (distance) C4'-P energy: -24.206
bonds (distance) P-C4' energy: -30.478
flat angles C4'-P-C4' energy: -32.296
flat angles P-C4'-P energy: -22.218
tors. eta vs tors. theta energy: -49.333
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 330
Temperature: 1.050000
Total energy: -531.883236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.883236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.872472 (E_RNA)
where:
Base-Base interactions energy: -384.070
where: short stacking energy: -145.534
Base-Backbone interact. energy: -0.044
local terms energy: -148.758627
where:
bonds (distance) C4'-P energy: -25.489
bonds (distance) P-C4' energy: -25.456
flat angles C4'-P-C4' energy: -25.900
flat angles P-C4'-P energy: -24.250
tors. eta vs tors. theta energy: -47.665
Dist. restrs. and SS energy: 0.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 330
Temperature: 1.100000
Total energy: -511.100064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.100064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.271481 (E_RNA)
where:
Base-Base interactions energy: -358.499
where: short stacking energy: -139.338
Base-Backbone interact. energy: -0.007
local terms energy: -152.775242
where:
bonds (distance) C4'-P energy: -22.810
bonds (distance) P-C4' energy: -27.171
flat angles C4'-P-C4' energy: -29.990
flat angles P-C4'-P energy: -26.646
tors. eta vs tors. theta energy: -46.158
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 330
Temperature: 1.150000
Total energy: -503.448976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.448976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.836909 (E_RNA)
where:
Base-Base interactions energy: -364.129
where: short stacking energy: -135.323
Base-Backbone interact. energy: 0.533
local terms energy: -140.240823
where:
bonds (distance) C4'-P energy: -28.143
bonds (distance) P-C4' energy: -19.506
flat angles C4'-P-C4' energy: -33.422
flat angles P-C4'-P energy: -15.599
tors. eta vs tors. theta energy: -43.571
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 330
Temperature: 1.200000
Total energy: -508.688487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.688487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.907765 (E_RNA)
where:
Base-Base interactions energy: -361.715
where: short stacking energy: -142.382
Base-Backbone interact. energy: -0.006
local terms energy: -147.186651
where:
bonds (distance) C4'-P energy: -25.697
bonds (distance) P-C4' energy: -20.338
flat angles C4'-P-C4' energy: -28.682
flat angles P-C4'-P energy: -23.222
tors. eta vs tors. theta energy: -49.246
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 330
Temperature: 1.250000
Total energy: -488.127585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.127585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.903347 (E_RNA)
where:
Base-Base interactions energy: -354.932
where: short stacking energy: -141.504
Base-Backbone interact. energy: -0.009
local terms energy: -133.962309
where:
bonds (distance) C4'-P energy: -22.580
bonds (distance) P-C4' energy: -20.766
flat angles C4'-P-C4' energy: -26.171
flat angles P-C4'-P energy: -20.968
tors. eta vs tors. theta energy: -43.477
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: 9, replica: 4
=====================================
Write number: 330
Temperature: 1.300000
Total energy: -486.458590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.458590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.889598 (E_RNA)
where:
Base-Base interactions energy: -347.125
where: short stacking energy: -130.322
Base-Backbone interact. energy: -0.001
local terms energy: -139.763824
where:
bonds (distance) C4'-P energy: -28.742
bonds (distance) P-C4' energy: -25.422
flat angles C4'-P-C4' energy: -24.375
flat angles P-C4'-P energy: -15.750
tors. eta vs tors. theta energy: -45.475
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 330
Temperature: 1.350000
Total energy: -396.042186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.042186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.961460 (E_RNA)
where:
Base-Base interactions energy: -290.405
where: short stacking energy: -101.781
Base-Backbone interact. energy: 0.898
local terms energy: -110.455009
where:
bonds (distance) C4'-P energy: -16.109
bonds (distance) P-C4' energy: -26.655
flat angles C4'-P-C4' energy: -24.155
flat angles P-C4'-P energy: -16.247
tors. eta vs tors. theta energy: -27.289
Dist. restrs. and SS energy: 3.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 331
Temperature: 0.900000
Total energy: -545.544404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.544404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.867264 (E_RNA)
where:
Base-Base interactions energy: -385.705
where: short stacking energy: -155.431
Base-Backbone interact. energy: 0.055
local terms energy: -161.561167
where:
bonds (distance) C4'-P energy: -26.391
bonds (distance) P-C4' energy: -31.625
flat angles C4'-P-C4' energy: -31.913
flat angles P-C4'-P energy: -23.199
tors. eta vs tors. theta energy: -48.433
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.344 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 331
Temperature: 0.950000
Total energy: -541.795959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.795959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.889890 (E_RNA)
where:
Base-Base interactions energy: -381.438
where: short stacking energy: -153.361
Base-Backbone interact. energy: -0.284
local terms energy: -160.168568
where:
bonds (distance) C4'-P energy: -23.967
bonds (distance) P-C4' energy: -31.805
flat angles C4'-P-C4' energy: -33.081
flat angles P-C4'-P energy: -21.189
tors. eta vs tors. theta energy: -50.127
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 331
Temperature: 1.000000
Total energy: -535.498374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.498374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.672207 (E_RNA)
where:
Base-Base interactions energy: -378.307
where: short stacking energy: -148.084
Base-Backbone interact. energy: -0.001
local terms energy: -157.440173
where:
bonds (distance) C4'-P energy: -24.352
bonds (distance) P-C4' energy: -28.596
flat angles C4'-P-C4' energy: -30.857
flat angles P-C4'-P energy: -25.137
tors. eta vs tors. theta energy: -48.499
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 331
Temperature: 1.050000
Total energy: -520.264864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.264864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.884283 (E_RNA)
where:
Base-Base interactions energy: -378.789
where: short stacking energy: -150.956
Base-Backbone interact. energy: -0.001
local terms energy: -142.094388
where:
bonds (distance) C4'-P energy: -27.124
bonds (distance) P-C4' energy: -18.216
flat angles C4'-P-C4' energy: -26.329
flat angles P-C4'-P energy: -23.683
tors. eta vs tors. theta energy: -46.742
Dist. restrs. and SS energy: 0.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 331
Temperature: 1.100000
Total energy: -517.006452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.006452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.182687 (E_RNA)
where:
Base-Base interactions energy: -370.095
where: short stacking energy: -141.260
Base-Backbone interact. energy: -0.052
local terms energy: -147.035978
where:
bonds (distance) C4'-P energy: -25.600
bonds (distance) P-C4' energy: -24.715
flat angles C4'-P-C4' energy: -30.023
flat angles P-C4'-P energy: -24.975
tors. eta vs tors. theta energy: -41.724
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 331
Temperature: 1.150000
Total energy: -510.352207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.352207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.284433 (E_RNA)
where:
Base-Base interactions energy: -361.198
where: short stacking energy: -140.227
Base-Backbone interact. energy: -0.007
local terms energy: -150.080086
where:
bonds (distance) C4'-P energy: -23.985
bonds (distance) P-C4' energy: -26.423
flat angles C4'-P-C4' energy: -31.691
flat angles P-C4'-P energy: -19.189
tors. eta vs tors. theta energy: -48.792
Dist. restrs. and SS energy: 0.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 331
Temperature: 1.200000
Total energy: -495.662301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.662301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.799618 (E_RNA)
where:
Base-Base interactions energy: -353.944
where: short stacking energy: -131.437
Base-Backbone interact. energy: -0.029
local terms energy: -141.826768
where:
bonds (distance) C4'-P energy: -21.702
bonds (distance) P-C4' energy: -24.680
flat angles C4'-P-C4' energy: -31.358
flat angles P-C4'-P energy: -23.509
tors. eta vs tors. theta energy: -40.577
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: 8, replica: 4
=====================================
Write number: 331
Temperature: 1.250000
Total energy: -473.796478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.796478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.554011 (E_RNA)
where:
Base-Base interactions energy: -342.154
where: short stacking energy: -133.252
Base-Backbone interact. energy: -0.176
local terms energy: -132.773354
where:
bonds (distance) C4'-P energy: -19.639
bonds (distance) P-C4' energy: -20.678
flat angles C4'-P-C4' energy: -30.348
flat angles P-C4'-P energy: -21.734
tors. eta vs tors. theta energy: -40.374
Dist. restrs. and SS energy: 0.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 331
Temperature: 1.300000
Total energy: -484.131134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.131134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.537016 (E_RNA)
where:
Base-Base interactions energy: -354.650
where: short stacking energy: -138.256
Base-Backbone interact. energy: 0.788
local terms energy: -130.676004
where:
bonds (distance) C4'-P energy: -12.836
bonds (distance) P-C4' energy: -26.632
flat angles C4'-P-C4' energy: -28.629
flat angles P-C4'-P energy: -19.406
tors. eta vs tors. theta energy: -43.173
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 331
Temperature: 1.350000
Total energy: -353.194763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.194763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.092160 (E_RNA)
where:
Base-Base interactions energy: -263.114
where: short stacking energy: -99.481
Base-Backbone interact. energy: -1.358
local terms energy: -93.620004
where:
bonds (distance) C4'-P energy: -20.394
bonds (distance) P-C4' energy: -14.598
flat angles C4'-P-C4' energy: -27.615
flat angles P-C4'-P energy: -4.495
tors. eta vs tors. theta energy: -26.517
Dist. restrs. and SS energy: 4.897 (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: 5
=====================================
Write number: 332
Temperature: 0.900000
Total energy: -546.921852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.921852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.668751 (E_RNA)
where:
Base-Base interactions energy: -390.817
where: short stacking energy: -155.592
Base-Backbone interact. energy: -0.006
local terms energy: -156.845323
where:
bonds (distance) C4'-P energy: -26.289
bonds (distance) P-C4' energy: -29.737
flat angles C4'-P-C4' energy: -29.511
flat angles P-C4'-P energy: -23.081
tors. eta vs tors. theta energy: -48.228
Dist. restrs. and SS energy: 0.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 332
Temperature: 0.950000
Total energy: -536.699065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.699065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.168664 (E_RNA)
where:
Base-Base interactions energy: -376.386
where: short stacking energy: -153.789
Base-Backbone interact. energy: -0.005
local terms energy: -160.777683
where:
bonds (distance) C4'-P energy: -32.371
bonds (distance) P-C4' energy: -27.902
flat angles C4'-P-C4' energy: -33.392
flat angles P-C4'-P energy: -19.517
tors. eta vs tors. theta energy: -47.595
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 332
Temperature: 1.000000
Total energy: -546.945905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.945905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.211202 (E_RNA)
where:
Base-Base interactions energy: -381.082
where: short stacking energy: -156.327
Base-Backbone interact. energy: -0.010
local terms energy: -166.119499
where:
bonds (distance) C4'-P energy: -28.140
bonds (distance) P-C4' energy: -32.419
flat angles C4'-P-C4' energy: -33.927
flat angles P-C4'-P energy: -21.315
tors. eta vs tors. theta energy: -50.319
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 332
Temperature: 1.050000
Total energy: -523.000964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.000964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.775529 (E_RNA)
where:
Base-Base interactions energy: -373.686
where: short stacking energy: -142.626
Base-Backbone interact. energy: -0.002
local terms energy: -150.087154
where:
bonds (distance) C4'-P energy: -24.563
bonds (distance) P-C4' energy: -27.558
flat angles C4'-P-C4' energy: -30.289
flat angles P-C4'-P energy: -20.985
tors. eta vs tors. theta energy: -46.692
Dist. restrs. and SS energy: 0.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 332
Temperature: 1.100000
Total energy: -513.662320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.662320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.914694 (E_RNA)
where:
Base-Base interactions energy: -362.719
where: short stacking energy: -142.078
Base-Backbone interact. energy: -0.013
local terms energy: -151.182049
where:
bonds (distance) C4'-P energy: -28.463
bonds (distance) P-C4' energy: -31.908
flat angles C4'-P-C4' energy: -24.742
flat angles P-C4'-P energy: -19.515
tors. eta vs tors. theta energy: -46.554
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 332
Temperature: 1.150000
Total energy: -507.826494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.826494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.783323 (E_RNA)
where:
Base-Base interactions energy: -358.785
where: short stacking energy: -134.607
Base-Backbone interact. energy: -0.003
local terms energy: -151.273120
where:
bonds (distance) C4'-P energy: -24.865
bonds (distance) P-C4' energy: -28.373
flat angles C4'-P-C4' energy: -24.782
flat angles P-C4'-P energy: -26.472
tors. eta vs tors. theta energy: -46.782
Dist. restrs. and SS energy: 0.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.278 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 332
Temperature: 1.200000
Total energy: -480.903726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.903726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.200786 (E_RNA)
where:
Base-Base interactions energy: -356.590
where: short stacking energy: -126.404
Base-Backbone interact. energy: 0.614
local terms energy: -125.867096
where:
bonds (distance) C4'-P energy: -18.776
bonds (distance) P-C4' energy: -21.792
flat angles C4'-P-C4' energy: -29.722
flat angles P-C4'-P energy: -16.427
tors. eta vs tors. theta energy: -39.151
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 332
Temperature: 1.250000
Total energy: -467.266625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.266625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.752094 (E_RNA)
where:
Base-Base interactions energy: -342.256
where: short stacking energy: -125.534
Base-Backbone interact. energy: -0.104
local terms energy: -125.392319
where:
bonds (distance) C4'-P energy: -19.738
bonds (distance) P-C4' energy: -22.796
flat angles C4'-P-C4' energy: -25.767
flat angles P-C4'-P energy: -16.918
tors. eta vs tors. theta energy: -40.173
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 332
Temperature: 1.300000
Total energy: -475.378707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.378707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.163252 (E_RNA)
where:
Base-Base interactions energy: -334.336
where: short stacking energy: -132.553
Base-Backbone interact. energy: -1.221
local terms energy: -140.607069
where:
bonds (distance) C4'-P energy: -29.001
bonds (distance) P-C4' energy: -24.681
flat angles C4'-P-C4' energy: -22.877
flat angles P-C4'-P energy: -19.160
tors. eta vs tors. theta energy: -44.888
Dist. restrs. and SS energy: 0.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 332
Temperature: 1.350000
Total energy: -351.318652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.318652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.677329 (E_RNA)
where:
Base-Base interactions energy: -254.384
where: short stacking energy: -87.055
Base-Backbone interact. energy: -1.246
local terms energy: -101.047539
where:
bonds (distance) C4'-P energy: -20.625
bonds (distance) P-C4' energy: -22.435
flat angles C4'-P-C4' energy: -21.437
flat angles P-C4'-P energy: -10.154
tors. eta vs tors. theta energy: -26.395
Dist. restrs. and SS energy: 5.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 333
Temperature: 0.900000
Total energy: -541.362507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.362507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.976119 (E_RNA)
where:
Base-Base interactions energy: -379.864
where: short stacking energy: -162.598
Base-Backbone interact. energy: -0.017
local terms energy: -162.094908
where:
bonds (distance) C4'-P energy: -28.425
bonds (distance) P-C4' energy: -24.526
flat angles C4'-P-C4' energy: -33.542
flat angles P-C4'-P energy: -26.030
tors. eta vs tors. theta energy: -49.572
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: 2, replica: 10
=====================================
Write number: 333
Temperature: 0.950000
Total energy: -534.340970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.340970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.645464 (E_RNA)
where:
Base-Base interactions energy: -384.696
where: short stacking energy: -151.447
Base-Backbone interact. energy: -0.025
local terms energy: -149.924199
where:
bonds (distance) C4'-P energy: -27.030
bonds (distance) P-C4' energy: -23.041
flat angles C4'-P-C4' energy: -31.972
flat angles P-C4'-P energy: -22.515
tors. eta vs tors. theta energy: -45.366
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 333
Temperature: 1.000000
Total energy: -530.769720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.769720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.291951 (E_RNA)
where:
Base-Base interactions energy: -385.859
where: short stacking energy: -152.666
Base-Backbone interact. energy: -0.593
local terms energy: -145.302921
where:
bonds (distance) C4'-P energy: -16.832
bonds (distance) P-C4' energy: -24.251
flat angles C4'-P-C4' energy: -33.214
flat angles P-C4'-P energy: -21.817
tors. eta vs tors. theta energy: -49.188
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 333
Temperature: 1.050000
Total energy: -533.593150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.593150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.910387 (E_RNA)
where:
Base-Base interactions energy: -385.005
where: short stacking energy: -150.147
Base-Backbone interact. energy: -0.001
local terms energy: -148.904764
where:
bonds (distance) C4'-P energy: -19.528
bonds (distance) P-C4' energy: -25.592
flat angles C4'-P-C4' energy: -31.881
flat angles P-C4'-P energy: -24.526
tors. eta vs tors. theta energy: -47.377
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 333
Temperature: 1.100000
Total energy: -524.315786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.315786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.476541 (E_RNA)
where:
Base-Base interactions energy: -380.905
where: short stacking energy: -152.119
Base-Backbone interact. energy: -0.001
local terms energy: -143.571164
where:
bonds (distance) C4'-P energy: -22.742
bonds (distance) P-C4' energy: -29.220
flat angles C4'-P-C4' energy: -30.544
flat angles P-C4'-P energy: -17.151
tors. eta vs tors. theta energy: -43.915
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 333
Temperature: 1.150000
Total energy: -498.985997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.985997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.825253 (E_RNA)
where:
Base-Base interactions energy: -362.912
where: short stacking energy: -146.934
Base-Backbone interact. energy: -0.003
local terms energy: -136.910536
where:
bonds (distance) C4'-P energy: -19.841
bonds (distance) P-C4' energy: -23.542
flat angles C4'-P-C4' energy: -29.097
flat angles P-C4'-P energy: -19.083
tors. eta vs tors. theta energy: -45.348
Dist. restrs. and SS energy: 0.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 333
Temperature: 1.200000
Total energy: -511.187656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.187656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.334564 (E_RNA)
where:
Base-Base interactions energy: -363.865
where: short stacking energy: -135.909
Base-Backbone interact. energy: -0.240
local terms energy: -147.228950
where:
bonds (distance) C4'-P energy: -22.907
bonds (distance) P-C4' energy: -28.179
flat angles C4'-P-C4' energy: -27.737
flat angles P-C4'-P energy: -22.510
tors. eta vs tors. theta energy: -45.896
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 333
Temperature: 1.250000
Total energy: -477.772095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.772095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.980821 (E_RNA)
where:
Base-Base interactions energy: -355.051
where: short stacking energy: -134.608
Base-Backbone interact. energy: -0.201
local terms energy: -122.729238
where:
bonds (distance) C4'-P energy: -14.315
bonds (distance) P-C4' energy: -21.309
flat angles C4'-P-C4' energy: -20.883
flat angles P-C4'-P energy: -21.889
tors. eta vs tors. theta energy: -44.333
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 333
Temperature: 1.300000
Total energy: -468.076112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.076112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.993834 (E_RNA)
where:
Base-Base interactions energy: -346.582
where: short stacking energy: -139.053
Base-Backbone interact. energy: -0.110
local terms energy: -122.302175
where:
bonds (distance) C4'-P energy: -18.423
bonds (distance) P-C4' energy: -23.271
flat angles C4'-P-C4' energy: -19.973
flat angles P-C4'-P energy: -20.649
tors. eta vs tors. theta energy: -39.988
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: 10, replica: 7
=====================================
Write number: 333
Temperature: 1.350000
Total energy: -379.057814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.057814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.370268 (E_RNA)
where:
Base-Base interactions energy: -272.307
where: short stacking energy: -89.992
Base-Backbone interact. energy: -0.186
local terms energy: -109.876977
where:
bonds (distance) C4'-P energy: -26.614
bonds (distance) P-C4' energy: -23.171
flat angles C4'-P-C4' energy: -19.455
flat angles P-C4'-P energy: -19.222
tors. eta vs tors. theta energy: -21.415
Dist. restrs. and SS energy: 3.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 334
Temperature: 0.900000
Total energy: -541.087437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.087437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.181447 (E_RNA)
where:
Base-Base interactions energy: -387.372
where: short stacking energy: -153.582
Base-Backbone interact. energy: -0.036
local terms energy: -153.772915
where:
bonds (distance) C4'-P energy: -22.687
bonds (distance) P-C4' energy: -26.294
flat angles C4'-P-C4' energy: -32.893
flat angles P-C4'-P energy: -21.849
tors. eta vs tors. theta energy: -50.050
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 334
Temperature: 0.950000
Total energy: -545.991218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.991218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.163184 (E_RNA)
where:
Base-Base interactions energy: -383.955
where: short stacking energy: -147.673
Base-Backbone interact. energy: 1.130
local terms energy: -163.338441
where:
bonds (distance) C4'-P energy: -29.589
bonds (distance) P-C4' energy: -27.995
flat angles C4'-P-C4' energy: -35.247
flat angles P-C4'-P energy: -23.009
tors. eta vs tors. theta energy: -47.498
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 334
Temperature: 1.000000
Total energy: -542.236492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.236492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.468410 (E_RNA)
where:
Base-Base interactions energy: -380.935
where: short stacking energy: -155.862
Base-Backbone interact. energy: -0.005
local terms energy: -161.529054
where:
bonds (distance) C4'-P energy: -26.868
bonds (distance) P-C4' energy: -27.123
flat angles C4'-P-C4' energy: -32.247
flat angles P-C4'-P energy: -25.323
tors. eta vs tors. theta energy: -49.969
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 334
Temperature: 1.050000
Total energy: -542.961288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.961288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.426637 (E_RNA)
where:
Base-Base interactions energy: -381.030
where: short stacking energy: -151.438
Base-Backbone interact. energy: -0.001
local terms energy: -162.490070
where:
bonds (distance) C4'-P energy: -23.598
bonds (distance) P-C4' energy: -31.984
flat angles C4'-P-C4' energy: -33.758
flat angles P-C4'-P energy: -24.428
tors. eta vs tors. theta energy: -48.722
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 334
Temperature: 1.100000
Total energy: -507.059549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.059549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.663924 (E_RNA)
where:
Base-Base interactions energy: -361.044
where: short stacking energy: -139.969
Base-Backbone interact. energy: -0.002
local terms energy: -146.617952
where:
bonds (distance) C4'-P energy: -25.623
bonds (distance) P-C4' energy: -25.643
flat angles C4'-P-C4' energy: -25.931
flat angles P-C4'-P energy: -23.314
tors. eta vs tors. theta energy: -46.107
Dist. restrs. and SS energy: 0.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 334
Temperature: 1.150000
Total energy: -524.351365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.351365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.986289 (E_RNA)
where:
Base-Base interactions energy: -370.020
where: short stacking energy: -141.928
Base-Backbone interact. energy: -0.004
local terms energy: -155.026310
where:
bonds (distance) C4'-P energy: -24.438
bonds (distance) P-C4' energy: -31.839
flat angles C4'-P-C4' energy: -26.945
flat angles P-C4'-P energy: -27.574
tors. eta vs tors. theta energy: -44.230
Dist. restrs. and SS energy: 0.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 334
Temperature: 1.200000
Total energy: -492.255829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.255829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.746269 (E_RNA)
where:
Base-Base interactions energy: -358.804
where: short stacking energy: -129.453
Base-Backbone interact. energy: -0.001
local terms energy: -133.941630
where:
bonds (distance) C4'-P energy: -28.640
bonds (distance) P-C4' energy: -19.812
flat angles C4'-P-C4' energy: -24.894
flat angles P-C4'-P energy: -19.042
tors. eta vs tors. theta energy: -41.553
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: 8
=====================================
Write number: 334
Temperature: 1.250000
Total energy: -490.378017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.378017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.549940 (E_RNA)
where:
Base-Base interactions energy: -349.395
where: short stacking energy: -133.298
Base-Backbone interact. energy: -0.003
local terms energy: -141.840031
where:
bonds (distance) C4'-P energy: -18.932
bonds (distance) P-C4' energy: -25.475
flat angles C4'-P-C4' energy: -28.702
flat angles P-C4'-P energy: -23.066
tors. eta vs tors. theta energy: -45.665
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 334
Temperature: 1.300000
Total energy: -402.828006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.828006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.393081 (E_RNA)
where:
Base-Base interactions energy: -290.016
where: short stacking energy: -109.487
Base-Backbone interact. energy: 2.508
local terms energy: -120.938744
where:
bonds (distance) C4'-P energy: -26.161
bonds (distance) P-C4' energy: -17.030
flat angles C4'-P-C4' energy: -26.864
flat angles P-C4'-P energy: -17.015
tors. eta vs tors. theta energy: -33.868
Dist. restrs. and SS energy: 4.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.054 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 334
Temperature: 1.350000
Total energy: -477.834050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.834050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.855906 (E_RNA)
where:
Base-Base interactions energy: -341.304
where: short stacking energy: -135.179
Base-Backbone interact. energy: -0.011
local terms energy: -137.541140
where:
bonds (distance) C4'-P energy: -27.911
bonds (distance) P-C4' energy: -23.225
flat angles C4'-P-C4' energy: -25.407
flat angles P-C4'-P energy: -17.934
tors. eta vs tors. theta energy: -43.063
Dist. restrs. and SS energy: 1.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 335
Temperature: 0.900000
Total energy: -545.249341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.249341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.289247 (E_RNA)
where:
Base-Base interactions energy: -387.944
where: short stacking energy: -151.254
Base-Backbone interact. energy: -0.002
local terms energy: -157.342977
where:
bonds (distance) C4'-P energy: -31.663
bonds (distance) P-C4' energy: -27.598
flat angles C4'-P-C4' energy: -31.250
flat angles P-C4'-P energy: -19.805
tors. eta vs tors. theta energy: -47.027
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 335
Temperature: 0.950000
Total energy: -533.759628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.759628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.781522 (E_RNA)
where:
Base-Base interactions energy: -381.295
where: short stacking energy: -148.220
Base-Backbone interact. energy: -0.001
local terms energy: -152.485508
where:
bonds (distance) C4'-P energy: -26.041
bonds (distance) P-C4' energy: -30.368
flat angles C4'-P-C4' energy: -29.833
flat angles P-C4'-P energy: -18.870
tors. eta vs tors. theta energy: -47.373
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 335
Temperature: 1.000000
Total energy: -519.854660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.854660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.506832 (E_RNA)
where:
Base-Base interactions energy: -376.195
where: short stacking energy: -151.110
Base-Backbone interact. energy: -0.148
local terms energy: -144.163741
where:
bonds (distance) C4'-P energy: -26.625
bonds (distance) P-C4' energy: -21.906
flat angles C4'-P-C4' energy: -28.616
flat angles P-C4'-P energy: -21.479
tors. eta vs tors. theta energy: -45.538
Dist. restrs. and SS energy: 0.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 335
Temperature: 1.050000
Total energy: -524.064982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.064982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.298195 (E_RNA)
where:
Base-Base interactions energy: -379.917
where: short stacking energy: -151.603
Base-Backbone interact. energy: -0.177
local terms energy: -144.204536
where:
bonds (distance) C4'-P energy: -27.269
bonds (distance) P-C4' energy: -24.171
flat angles C4'-P-C4' energy: -26.412
flat angles P-C4'-P energy: -19.483
tors. eta vs tors. theta energy: -46.869
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 335
Temperature: 1.100000
Total energy: -495.653467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.653467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.097301 (E_RNA)
where:
Base-Base interactions energy: -358.516
where: short stacking energy: -136.548
Base-Backbone interact. energy: -0.037
local terms energy: -137.543945
where:
bonds (distance) C4'-P energy: -22.101
bonds (distance) P-C4' energy: -21.972
flat angles C4'-P-C4' energy: -25.207
flat angles P-C4'-P energy: -22.484
tors. eta vs tors. theta energy: -45.779
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 335
Temperature: 1.150000
Total energy: -516.934440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.934440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.101888 (E_RNA)
where:
Base-Base interactions energy: -365.689
where: short stacking energy: -144.646
Base-Backbone interact. energy: -0.052
local terms energy: -151.360867
where:
bonds (distance) C4'-P energy: -24.124
bonds (distance) P-C4' energy: -28.433
flat angles C4'-P-C4' energy: -33.678
flat angles P-C4'-P energy: -21.055
tors. eta vs tors. theta energy: -44.071
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 335
Temperature: 1.200000
Total energy: -498.213991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.213991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.551006 (E_RNA)
where:
Base-Base interactions energy: -352.199
where: short stacking energy: -131.162
Base-Backbone interact. energy: -0.003
local terms energy: -146.517749
where:
bonds (distance) C4'-P energy: -29.299
bonds (distance) P-C4' energy: -23.863
flat angles C4'-P-C4' energy: -31.965
flat angles P-C4'-P energy: -19.056
tors. eta vs tors. theta energy: -42.335
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 335
Temperature: 1.250000
Total energy: -478.574123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.574123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.919722 (E_RNA)
where:
Base-Base interactions energy: -354.132
where: short stacking energy: -141.134
Base-Backbone interact. energy: -0.205
local terms energy: -126.709902
where:
bonds (distance) C4'-P energy: -21.801
bonds (distance) P-C4' energy: -18.035
flat angles C4'-P-C4' energy: -22.689
flat angles P-C4'-P energy: -19.867
tors. eta vs tors. theta energy: -44.318
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.127 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 335
Temperature: 1.300000
Total energy: -410.237447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.237447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.496557 (E_RNA)
where:
Base-Base interactions energy: -297.698
where: short stacking energy: -105.094
Base-Backbone interact. energy: 1.627
local terms energy: -116.425950
where:
bonds (distance) C4'-P energy: -30.341
bonds (distance) P-C4' energy: -14.860
flat angles C4'-P-C4' energy: -28.574
flat angles P-C4'-P energy: -13.541
tors. eta vs tors. theta energy: -29.110
Dist. restrs. and SS energy: 2.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 335
Temperature: 1.350000
Total energy: -466.098125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.098125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.928052 (E_RNA)
where:
Base-Base interactions energy: -345.304
where: short stacking energy: -134.569
Base-Backbone interact. energy: -0.054
local terms energy: -121.569980
where:
bonds (distance) C4'-P energy: -28.110
bonds (distance) P-C4' energy: -12.604
flat angles C4'-P-C4' energy: -25.906
flat angles P-C4'-P energy: -15.779
tors. eta vs tors. theta energy: -39.171
Dist. restrs. and SS energy: 0.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 336
Temperature: 0.900000
Total energy: -547.354479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.354479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.516180 (E_RNA)
where:
Base-Base interactions energy: -385.921
where: short stacking energy: -149.939
Base-Backbone interact. energy: -0.001
local terms energy: -161.593856
where:
bonds (distance) C4'-P energy: -28.024
bonds (distance) P-C4' energy: -26.595
flat angles C4'-P-C4' energy: -34.126
flat angles P-C4'-P energy: -22.587
tors. eta vs tors. theta energy: -50.262
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 336
Temperature: 0.950000
Total energy: -525.368857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.368857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.767627 (E_RNA)
where:
Base-Base interactions energy: -364.675
where: short stacking energy: -144.096
Base-Backbone interact. energy: -0.496
local terms energy: -160.596090
where:
bonds (distance) C4'-P energy: -25.055
bonds (distance) P-C4' energy: -30.203
flat angles C4'-P-C4' energy: -34.528
flat angles P-C4'-P energy: -22.749
tors. eta vs tors. theta energy: -48.061
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 336
Temperature: 1.000000
Total energy: -545.030151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.030151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.298178 (E_RNA)
where:
Base-Base interactions energy: -389.443
where: short stacking energy: -153.085
Base-Backbone interact. energy: -0.000
local terms energy: -156.167749
where:
bonds (distance) C4'-P energy: -22.291
bonds (distance) P-C4' energy: -25.442
flat angles C4'-P-C4' energy: -33.750
flat angles P-C4'-P energy: -26.594
tors. eta vs tors. theta energy: -48.090
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 336
Temperature: 1.050000
Total energy: -522.132624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.132624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.326904 (E_RNA)
where:
Base-Base interactions energy: -369.818
where: short stacking energy: -150.381
Base-Backbone interact. energy: -0.004
local terms energy: -153.505343
where:
bonds (distance) C4'-P energy: -25.336
bonds (distance) P-C4' energy: -30.173
flat angles C4'-P-C4' energy: -28.855
flat angles P-C4'-P energy: -20.763
tors. eta vs tors. theta energy: -48.379
Dist. restrs. and SS energy: 1.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 336
Temperature: 1.100000
Total energy: -522.141133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.141133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.555994 (E_RNA)
where:
Base-Base interactions energy: -362.235
where: short stacking energy: -144.750
Base-Backbone interact. energy: -0.001
local terms energy: -160.319580
where:
bonds (distance) C4'-P energy: -27.343
bonds (distance) P-C4' energy: -26.896
flat angles C4'-P-C4' energy: -30.546
flat angles P-C4'-P energy: -26.454
tors. eta vs tors. theta energy: -49.080
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 336
Temperature: 1.150000
Total energy: -496.018377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.018377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.277274 (E_RNA)
where:
Base-Base interactions energy: -360.888
where: short stacking energy: -138.794
Base-Backbone interact. energy: -0.217
local terms energy: -135.172987
where:
bonds (distance) C4'-P energy: -17.982
bonds (distance) P-C4' energy: -24.063
flat angles C4'-P-C4' energy: -26.806
flat angles P-C4'-P energy: -19.368
tors. eta vs tors. theta energy: -46.954
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 336
Temperature: 1.200000
Total energy: -509.559367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.559367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.096269 (E_RNA)
where:
Base-Base interactions energy: -364.373
where: short stacking energy: -147.137
Base-Backbone interact. energy: -0.001
local terms energy: -145.830578
where:
bonds (distance) C4'-P energy: -19.445
bonds (distance) P-C4' energy: -23.086
flat angles C4'-P-C4' energy: -32.685
flat angles P-C4'-P energy: -26.810
tors. eta vs tors. theta energy: -43.804
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 336
Temperature: 1.250000
Total energy: -490.474192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.474192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.733112 (E_RNA)
where:
Base-Base interactions energy: -361.068
where: short stacking energy: -139.245
Base-Backbone interact. energy: -0.001
local terms energy: -130.993710
where:
bonds (distance) C4'-P energy: -25.473
bonds (distance) P-C4' energy: -12.234
flat angles C4'-P-C4' energy: -28.718
flat angles P-C4'-P energy: -16.699
tors. eta vs tors. theta energy: -47.870
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.330 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 336
Temperature: 1.300000
Total energy: -476.970138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.970138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.536274 (E_RNA)
where:
Base-Base interactions energy: -354.684
where: short stacking energy: -137.374
Base-Backbone interact. energy: -0.167
local terms energy: -122.684997
where:
bonds (distance) C4'-P energy: -17.868
bonds (distance) P-C4' energy: -20.232
flat angles C4'-P-C4' energy: -29.543
flat angles P-C4'-P energy: -12.721
tors. eta vs tors. theta energy: -42.321
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 336
Temperature: 1.350000
Total energy: -407.694322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.694322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.075033 (E_RNA)
where:
Base-Base interactions energy: -285.810
where: short stacking energy: -102.182
Base-Backbone interact. energy: -0.110
local terms energy: -126.155126
where:
bonds (distance) C4'-P energy: -19.415
bonds (distance) P-C4' energy: -32.536
flat angles C4'-P-C4' energy: -26.587
flat angles P-C4'-P energy: -15.186
tors. eta vs tors. theta energy: -32.431
Dist. restrs. and SS energy: 4.381 (S_DIST_RNA)
chem. 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: -556.586725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.586725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.990990 (E_RNA)
where:
Base-Base interactions energy: -390.329
where: short stacking energy: -150.323
Base-Backbone interact. energy: -0.006
local terms energy: -166.655965
where:
bonds (distance) C4'-P energy: -29.224
bonds (distance) P-C4' energy: -30.794
flat angles C4'-P-C4' energy: -32.444
flat angles P-C4'-P energy: -27.179
tors. eta vs tors. theta energy: -47.016
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 337
Temperature: 0.950000
Total energy: -530.865073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.865073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.319490 (E_RNA)
where:
Base-Base interactions energy: -378.036
where: short stacking energy: -153.661
Base-Backbone interact. energy: -0.240
local terms energy: -153.061343
where:
bonds (distance) C4'-P energy: -21.990
bonds (distance) P-C4' energy: -28.994
flat angles C4'-P-C4' energy: -28.631
flat angles P-C4'-P energy: -22.969
tors. eta vs tors. theta energy: -50.477
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 337
Temperature: 1.000000
Total energy: -524.141262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.141262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.512199 (E_RNA)
where:
Base-Base interactions energy: -370.766
where: short stacking energy: -142.356
Base-Backbone interact. energy: -0.002
local terms energy: -153.744270
where:
bonds (distance) C4'-P energy: -30.283
bonds (distance) P-C4' energy: -20.686
flat angles C4'-P-C4' energy: -29.849
flat angles P-C4'-P energy: -26.365
tors. eta vs tors. theta energy: -46.562
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 337
Temperature: 1.050000
Total energy: -523.894504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.894504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.369565 (E_RNA)
where:
Base-Base interactions energy: -370.976
where: short stacking energy: -145.436
Base-Backbone interact. energy: -0.156
local terms energy: -153.236903
where:
bonds (distance) C4'-P energy: -19.648
bonds (distance) P-C4' energy: -26.468
flat angles C4'-P-C4' energy: -34.903
flat angles P-C4'-P energy: -24.623
tors. eta vs tors. theta energy: -47.594
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: 10
=====================================
Write number: 337
Temperature: 1.100000
Total energy: -508.716194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.716194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.813365 (E_RNA)
where:
Base-Base interactions energy: -356.184
where: short stacking energy: -138.831
Base-Backbone interact. energy: -0.072
local terms energy: -152.557121
where:
bonds (distance) C4'-P energy: -27.137
bonds (distance) P-C4' energy: -31.953
flat angles C4'-P-C4' energy: -30.065
flat angles P-C4'-P energy: -17.917
tors. eta vs tors. theta energy: -45.485
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 337
Temperature: 1.150000
Total energy: -498.415996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.415996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.645390 (E_RNA)
where:
Base-Base interactions energy: -360.823
where: short stacking energy: -133.597
Base-Backbone interact. energy: -0.049
local terms energy: -137.773680
where:
bonds (distance) C4'-P energy: -24.098
bonds (distance) P-C4' energy: -20.254
flat angles C4'-P-C4' energy: -29.910
flat angles P-C4'-P energy: -18.647
tors. eta vs tors. theta energy: -44.865
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 337
Temperature: 1.200000
Total energy: -494.999022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.999022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.247075 (E_RNA)
where:
Base-Base interactions energy: -356.151
where: short stacking energy: -133.754
Base-Backbone interact. energy: -0.001
local terms energy: -139.094658
where:
bonds (distance) C4'-P energy: -25.137
bonds (distance) P-C4' energy: -21.907
flat angles C4'-P-C4' energy: -28.007
flat angles P-C4'-P energy: -18.644
tors. eta vs tors. theta energy: -45.399
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 337
Temperature: 1.250000
Total energy: -496.204417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.204417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.734216 (E_RNA)
where:
Base-Base interactions energy: -357.215
where: short stacking energy: -131.070
Base-Backbone interact. energy: -0.022
local terms energy: -141.397328
where:
bonds (distance) C4'-P energy: -27.138
bonds (distance) P-C4' energy: -16.099
flat angles C4'-P-C4' energy: -30.937
flat angles P-C4'-P energy: -18.781
tors. eta vs tors. theta energy: -48.442
Dist. restrs. and SS energy: 0.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.900 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 337
Temperature: 1.300000
Total energy: -486.810399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.810399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.151639 (E_RNA)
where:
Base-Base interactions energy: -349.172
where: short stacking energy: -135.392
Base-Backbone interact. energy: -0.032
local terms energy: -137.947517
where:
bonds (distance) C4'-P energy: -22.967
bonds (distance) P-C4' energy: -19.149
flat angles C4'-P-C4' energy: -27.692
flat angles P-C4'-P energy: -22.893
tors. eta vs tors. theta energy: -45.246
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 337
Temperature: 1.350000
Total energy: -407.127217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.127217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.204665 (E_RNA)
where:
Base-Base interactions energy: -303.396
where: short stacking energy: -110.893
Base-Backbone interact. energy: 0.354
local terms energy: -106.162226
where:
bonds (distance) C4'-P energy: -16.532
bonds (distance) P-C4' energy: -13.772
flat angles C4'-P-C4' energy: -30.200
flat angles P-C4'-P energy: -16.440
tors. eta vs tors. theta energy: -29.218
Dist. restrs. and SS energy: 2.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 338
Temperature: 0.900000
Total energy: -543.789284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.789284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.875825 (E_RNA)
where:
Base-Base interactions energy: -382.792
where: short stacking energy: -150.084
Base-Backbone interact. energy: -0.001
local terms energy: -161.275336
where:
bonds (distance) C4'-P energy: -25.194
bonds (distance) P-C4' energy: -29.432
flat angles C4'-P-C4' energy: -31.912
flat angles P-C4'-P energy: -27.319
tors. eta vs tors. theta energy: -47.418
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 338
Temperature: 0.950000
Total energy: -541.279116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.279116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.889044 (E_RNA)
where:
Base-Base interactions energy: -384.649
where: short stacking energy: -153.562
Base-Backbone interact. energy: -0.007
local terms energy: -157.232941
where:
bonds (distance) C4'-P energy: -26.951
bonds (distance) P-C4' energy: -26.907
flat angles C4'-P-C4' energy: -29.235
flat angles P-C4'-P energy: -24.575
tors. eta vs tors. theta energy: -49.564
Dist. restrs. and SS energy: 0.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 338
Temperature: 1.000000
Total energy: -528.995427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.995427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.675925 (E_RNA)
where:
Base-Base interactions energy: -372.174
where: short stacking energy: -137.871
Base-Backbone interact. energy: -0.001
local terms energy: -157.592894
where:
bonds (distance) C4'-P energy: -23.171
bonds (distance) P-C4' energy: -30.106
flat angles C4'-P-C4' energy: -31.741
flat angles P-C4'-P energy: -26.472
tors. eta vs tors. theta energy: -46.103
Dist. restrs. and SS energy: 0.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 338
Temperature: 1.050000
Total energy: -512.982543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.982543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.801591 (E_RNA)
where:
Base-Base interactions energy: -362.088
where: short stacking energy: -140.584
Base-Backbone interact. energy: -0.002
local terms energy: -151.711609
where:
bonds (distance) C4'-P energy: -29.072
bonds (distance) P-C4' energy: -28.275
flat angles C4'-P-C4' energy: -27.786
flat angles P-C4'-P energy: -18.876
tors. eta vs tors. theta energy: -47.703
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: 10
=====================================
Write number: 338
Temperature: 1.100000
Total energy: -507.349901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.349901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.536919 (E_RNA)
where:
Base-Base interactions energy: -356.462
where: short stacking energy: -140.408
Base-Backbone interact. energy: -0.073
local terms energy: -151.980357
where:
bonds (distance) C4'-P energy: -22.690
bonds (distance) P-C4' energy: -30.540
flat angles C4'-P-C4' energy: -30.172
flat angles P-C4'-P energy: -21.317
tors. eta vs tors. theta energy: -47.262
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.978 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 338
Temperature: 1.150000
Total energy: -504.927647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.927647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.042953 (E_RNA)
where:
Base-Base interactions energy: -364.443
where: short stacking energy: -136.053
Base-Backbone interact. energy: -0.008
local terms energy: -140.699811
where:
bonds (distance) C4'-P energy: -26.054
bonds (distance) P-C4' energy: -22.732
flat angles C4'-P-C4' energy: -30.480
flat angles P-C4'-P energy: -20.817
tors. eta vs tors. theta energy: -40.617
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 338
Temperature: 1.200000
Total energy: -505.148516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.148516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.522915 (E_RNA)
where:
Base-Base interactions energy: -356.918
where: short stacking energy: -142.288
Base-Backbone interact. energy: -0.006
local terms energy: -148.598441
where:
bonds (distance) C4'-P energy: -24.061
bonds (distance) P-C4' energy: -28.103
flat angles C4'-P-C4' energy: -35.371
flat angles P-C4'-P energy: -18.240
tors. eta vs tors. theta energy: -42.823
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 338
Temperature: 1.250000
Total energy: -489.689137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.689137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.317430 (E_RNA)
where:
Base-Base interactions energy: -343.418
where: short stacking energy: -128.061
Base-Backbone interact. energy: -0.074
local terms energy: -146.825513
where:
bonds (distance) C4'-P energy: -21.867
bonds (distance) P-C4' energy: -26.895
flat angles C4'-P-C4' energy: -32.421
flat angles P-C4'-P energy: -22.248
tors. eta vs tors. theta energy: -43.395
Dist. restrs. and SS energy: 0.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 338
Temperature: 1.300000
Total energy: -479.751355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.751355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.899155 (E_RNA)
where:
Base-Base interactions energy: -349.166
where: short stacking energy: -135.114
Base-Backbone interact. energy: -0.006
local terms energy: -130.726906
where:
bonds (distance) C4'-P energy: -20.712
bonds (distance) P-C4' energy: -27.306
flat angles C4'-P-C4' energy: -23.428
flat angles P-C4'-P energy: -18.256
tors. eta vs tors. theta energy: -41.024
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 338
Temperature: 1.350000
Total energy: -401.081150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.081150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.829744 (E_RNA)
where:
Base-Base interactions energy: -308.450
where: short stacking energy: -114.643
Base-Backbone interact. energy: 0.497
local terms energy: -96.876769
where:
bonds (distance) C4'-P energy: -11.349
bonds (distance) P-C4' energy: -28.014
flat angles C4'-P-C4' energy: -20.727
flat angles P-C4'-P energy: -7.173
tors. eta vs tors. theta energy: -29.614
Dist. restrs. and SS energy: 3.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 339
Temperature: 0.900000
Total energy: -546.098969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.098969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.603871 (E_RNA)
where:
Base-Base interactions energy: -381.010
where: short stacking energy: -149.322
Base-Backbone interact. energy: -0.002
local terms energy: -165.591808
where:
bonds (distance) C4'-P energy: -29.038
bonds (distance) P-C4' energy: -29.668
flat angles C4'-P-C4' energy: -34.367
flat angles P-C4'-P energy: -23.918
tors. eta vs tors. theta energy: -48.601
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 339
Temperature: 0.950000
Total energy: -540.657692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.657692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.855107 (E_RNA)
where:
Base-Base interactions energy: -382.225
where: short stacking energy: -152.637
Base-Backbone interact. energy: -0.023
local terms energy: -159.272703
where:
bonds (distance) C4'-P energy: -26.875
bonds (distance) P-C4' energy: -25.045
flat angles C4'-P-C4' energy: -32.789
flat angles P-C4'-P energy: -23.380
tors. eta vs tors. theta energy: -51.183
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 339
Temperature: 1.000000
Total energy: -532.141419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.141419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.730348 (E_RNA)
where:
Base-Base interactions energy: -375.639
where: short stacking energy: -147.865
Base-Backbone interact. energy: -0.008
local terms energy: -157.083921
where:
bonds (distance) C4'-P energy: -24.088
bonds (distance) P-C4' energy: -32.107
flat angles C4'-P-C4' energy: -26.518
flat angles P-C4'-P energy: -27.116
tors. eta vs tors. theta energy: -47.255
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: 4, replica: 10
=====================================
Write number: 339
Temperature: 1.050000
Total energy: -512.540717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.540717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.859428 (E_RNA)
where:
Base-Base interactions energy: -367.279
where: short stacking energy: -139.239
Base-Backbone interact. energy: -0.066
local terms energy: -145.514348
where:
bonds (distance) C4'-P energy: -21.398
bonds (distance) P-C4' energy: -23.554
flat angles C4'-P-C4' energy: -30.752
flat angles P-C4'-P energy: -23.588
tors. eta vs tors. theta energy: -46.222
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 339
Temperature: 1.100000
Total energy: -512.874149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.874149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.392014 (E_RNA)
where:
Base-Base interactions energy: -366.076
where: short stacking energy: -149.070
Base-Backbone interact. energy: -0.001
local terms energy: -150.038668
where:
bonds (distance) C4'-P energy: -22.972
bonds (distance) P-C4' energy: -24.755
flat angles C4'-P-C4' energy: -31.026
flat angles P-C4'-P energy: -25.739
tors. eta vs tors. theta energy: -45.546
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.724 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 339
Temperature: 1.150000
Total energy: -504.277162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.277162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.529348 (E_RNA)
where:
Base-Base interactions energy: -352.798
where: short stacking energy: -137.947
Base-Backbone interact. energy: -0.122
local terms energy: -153.140118
where:
bonds (distance) C4'-P energy: -24.131
bonds (distance) P-C4' energy: -31.177
flat angles C4'-P-C4' energy: -30.419
flat angles P-C4'-P energy: -23.050
tors. eta vs tors. theta energy: -44.362
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.530 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 339
Temperature: 1.200000
Total energy: -507.993434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.993434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.143878 (E_RNA)
where:
Base-Base interactions energy: -365.165
where: short stacking energy: -141.220
Base-Backbone interact. energy: -0.055
local terms energy: -142.923827
where:
bonds (distance) C4'-P energy: -19.019
bonds (distance) P-C4' energy: -30.224
flat angles C4'-P-C4' energy: -28.821
flat angles P-C4'-P energy: -19.968
tors. eta vs tors. theta energy: -44.892
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 339
Temperature: 1.250000
Total energy: -491.265815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.265815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.875887 (E_RNA)
where:
Base-Base interactions energy: -353.892
where: short stacking energy: -143.100
Base-Backbone interact. energy: -0.213
local terms energy: -137.771828
where:
bonds (distance) C4'-P energy: -19.716
bonds (distance) P-C4' energy: -20.666
flat angles C4'-P-C4' energy: -28.325
flat angles P-C4'-P energy: -23.597
tors. eta vs tors. theta energy: -45.467
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: 9, replica: 4
=====================================
Write number: 339
Temperature: 1.300000
Total energy: -474.999496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.999496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.530288 (E_RNA)
where:
Base-Base interactions energy: -348.548
where: short stacking energy: -127.809
Base-Backbone interact. energy: 0.011
local terms energy: -126.993748
where:
bonds (distance) C4'-P energy: -17.569
bonds (distance) P-C4' energy: -25.557
flat angles C4'-P-C4' energy: -25.846
flat angles P-C4'-P energy: -16.187
tors. eta vs tors. theta energy: -41.835
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: 10, replica: 7
=====================================
Write number: 339
Temperature: 1.350000
Total energy: -411.199946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.199946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.000837 (E_RNA)
where:
Base-Base interactions energy: -301.105
where: short stacking energy: -116.118
Base-Backbone interact. energy: -0.045
local terms energy: -113.850867
where:
bonds (distance) C4'-P energy: -19.459
bonds (distance) P-C4' energy: -17.886
flat angles C4'-P-C4' energy: -27.627
flat angles P-C4'-P energy: -20.148
tors. eta vs tors. theta energy: -28.731
Dist. restrs. and SS energy: 3.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 340
Temperature: 0.900000
Total energy: -542.976246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.976246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.771049 (E_RNA)
where:
Base-Base interactions energy: -381.862
where: short stacking energy: -149.948
Base-Backbone interact. energy: -0.002
local terms energy: -162.483049
where:
bonds (distance) C4'-P energy: -31.552
bonds (distance) P-C4' energy: -24.946
flat angles C4'-P-C4' energy: -34.407
flat angles P-C4'-P energy: -24.913
tors. eta vs tors. theta energy: -46.665
Dist. restrs. and SS energy: 0.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 340
Temperature: 0.950000
Total energy: -542.613053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.613053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.797647 (E_RNA)
where:
Base-Base interactions energy: -386.826
where: short stacking energy: -150.058
Base-Backbone interact. energy: -0.039
local terms energy: -155.932054
where:
bonds (distance) C4'-P energy: -22.563
bonds (distance) P-C4' energy: -26.050
flat angles C4'-P-C4' energy: -35.111
flat angles P-C4'-P energy: -22.582
tors. eta vs tors. theta energy: -49.627
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 340
Temperature: 1.000000
Total energy: -525.293647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.293647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.790721 (E_RNA)
where:
Base-Base interactions energy: -370.976
where: short stacking energy: -143.119
Base-Backbone interact. energy: -0.527
local terms energy: -154.287881
where:
bonds (distance) C4'-P energy: -26.570
bonds (distance) P-C4' energy: -28.767
flat angles C4'-P-C4' energy: -30.532
flat angles P-C4'-P energy: -22.626
tors. eta vs tors. theta energy: -45.792
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: 4, replica: 5
=====================================
Write number: 340
Temperature: 1.050000
Total energy: -524.097931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.097931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.156649 (E_RNA)
where:
Base-Base interactions energy: -374.001
where: short stacking energy: -146.738
Base-Backbone interact. energy: -0.317
local terms energy: -149.838007
where:
bonds (distance) C4'-P energy: -25.897
bonds (distance) P-C4' energy: -24.359
flat angles C4'-P-C4' energy: -29.080
flat angles P-C4'-P energy: -25.842
tors. eta vs tors. theta energy: -44.661
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 340
Temperature: 1.100000
Total energy: -524.203680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.203680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.466166 (E_RNA)
where:
Base-Base interactions energy: -365.545
where: short stacking energy: -147.022
Base-Backbone interact. energy: 1.160
local terms energy: -160.385471
where:
bonds (distance) C4'-P energy: -27.570
bonds (distance) P-C4' energy: -31.069
flat angles C4'-P-C4' energy: -30.996
flat angles P-C4'-P energy: -21.445
tors. eta vs tors. theta energy: -49.305
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 340
Temperature: 1.150000
Total energy: -518.145210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.145210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.450781 (E_RNA)
where:
Base-Base interactions energy: -372.477
where: short stacking energy: -141.483
Base-Backbone interact. energy: -0.008
local terms energy: -145.965732
where:
bonds (distance) C4'-P energy: -19.466
bonds (distance) P-C4' energy: -26.846
flat angles C4'-P-C4' energy: -29.290
flat angles P-C4'-P energy: -23.211
tors. eta vs tors. theta energy: -47.153
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: 8
=====================================
Write number: 340
Temperature: 1.200000
Total energy: -496.459095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.459095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.866587 (E_RNA)
where:
Base-Base interactions energy: -360.487
where: short stacking energy: -134.937
Base-Backbone interact. energy: -0.016
local terms energy: -136.364058
where:
bonds (distance) C4'-P energy: -28.019
bonds (distance) P-C4' energy: -19.593
flat angles C4'-P-C4' energy: -26.889
flat angles P-C4'-P energy: -18.245
tors. eta vs tors. theta energy: -43.618
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: 8, replica: 2
=====================================
Write number: 340
Temperature: 1.250000
Total energy: -486.256927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.256927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.849509 (E_RNA)
where:
Base-Base interactions energy: -351.701
where: short stacking energy: -135.065
Base-Backbone interact. energy: -0.090
local terms energy: -135.058891
where:
bonds (distance) C4'-P energy: -15.476
bonds (distance) P-C4' energy: -26.004
flat angles C4'-P-C4' energy: -25.815
flat angles P-C4'-P energy: -21.450
tors. eta vs tors. theta energy: -46.314
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 340
Temperature: 1.300000
Total energy: -471.622331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.622331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.109044 (E_RNA)
where:
Base-Base interactions energy: -342.286
where: short stacking energy: -123.782
Base-Backbone interact. energy: -0.140
local terms energy: -129.683084
where:
bonds (distance) C4'-P energy: -19.161
bonds (distance) P-C4' energy: -30.301
flat angles C4'-P-C4' energy: -25.380
flat angles P-C4'-P energy: -12.880
tors. eta vs tors. theta energy: -41.961
Dist. restrs. and SS energy: 0.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 340
Temperature: 1.350000
Total energy: -402.577743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.577743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.609959 (E_RNA)
where:
Base-Base interactions energy: -288.788
where: short stacking energy: -111.357
Base-Backbone interact. energy: 0.363
local terms energy: -118.184327
where:
bonds (distance) C4'-P energy: -26.535
bonds (distance) P-C4' energy: -22.768
flat angles C4'-P-C4' energy: -24.454
flat angles P-C4'-P energy: -11.753
tors. eta vs tors. theta energy: -32.675
Dist. restrs. and SS energy: 4.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 341
Temperature: 0.900000
Total energy: -544.454928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.454928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.828807 (E_RNA)
where:
Base-Base interactions energy: -381.145
where: short stacking energy: -146.998
Base-Backbone interact. energy: -0.002
local terms energy: -163.681826
where:
bonds (distance) C4'-P energy: -33.715
bonds (distance) P-C4' energy: -30.856
flat angles C4'-P-C4' energy: -31.585
flat angles P-C4'-P energy: -22.078
tors. eta vs tors. theta energy: -45.449
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 341
Temperature: 0.950000
Total energy: -539.513268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.513268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.065934 (E_RNA)
where:
Base-Base interactions energy: -383.183
where: short stacking energy: -146.904
Base-Backbone interact. energy: -0.001
local terms energy: -156.881868
where:
bonds (distance) C4'-P energy: -26.111
bonds (distance) P-C4' energy: -26.846
flat angles C4'-P-C4' energy: -33.531
flat angles P-C4'-P energy: -22.579
tors. eta vs tors. theta energy: -47.815
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 341
Temperature: 1.000000
Total energy: -534.407286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.407286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.974520 (E_RNA)
where:
Base-Base interactions energy: -368.442
where: short stacking energy: -142.070
Base-Backbone interact. energy: -0.097
local terms energy: -166.435943
where:
bonds (distance) C4'-P energy: -28.212
bonds (distance) P-C4' energy: -31.550
flat angles C4'-P-C4' energy: -33.420
flat angles P-C4'-P energy: -26.234
tors. eta vs tors. theta energy: -47.020
Dist. restrs. and SS energy: 0.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 341
Temperature: 1.050000
Total energy: -524.332856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.332856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.614703 (E_RNA)
where:
Base-Base interactions energy: -373.225
where: short stacking energy: -146.516
Base-Backbone interact. energy: 0.392
local terms energy: -151.781515
where:
bonds (distance) C4'-P energy: -26.664
bonds (distance) P-C4' energy: -30.210
flat angles C4'-P-C4' energy: -30.745
flat angles P-C4'-P energy: -16.800
tors. eta vs tors. theta energy: -47.362
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 341
Temperature: 1.100000
Total energy: -518.576444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.576444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.971423 (E_RNA)
where:
Base-Base interactions energy: -361.349
where: short stacking energy: -139.436
Base-Backbone interact. energy: -0.013
local terms energy: -157.609499
where:
bonds (distance) C4'-P energy: -26.206
bonds (distance) P-C4' energy: -29.129
flat angles C4'-P-C4' energy: -33.916
flat angles P-C4'-P energy: -23.081
tors. eta vs tors. theta energy: -45.278
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 341
Temperature: 1.150000
Total energy: -484.427268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.427268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.594305 (E_RNA)
where:
Base-Base interactions energy: -358.975
where: short stacking energy: -140.700
Base-Backbone interact. energy: -0.527
local terms energy: -125.091993
where:
bonds (distance) C4'-P energy: -23.335
bonds (distance) P-C4' energy: -17.821
flat angles C4'-P-C4' energy: -24.447
flat angles P-C4'-P energy: -15.284
tors. eta vs tors. theta energy: -44.205
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 341
Temperature: 1.200000
Total energy: -501.868392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.868392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.918530 (E_RNA)
where:
Base-Base interactions energy: -351.737
where: short stacking energy: -133.686
Base-Backbone interact. energy: -0.166
local terms energy: -150.015520
where:
bonds (distance) C4'-P energy: -27.263
bonds (distance) P-C4' energy: -27.275
flat angles C4'-P-C4' energy: -30.200
flat angles P-C4'-P energy: -17.207
tors. eta vs tors. theta energy: -48.070
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 341
Temperature: 1.250000
Total energy: -488.914958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.914958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.196576 (E_RNA)
where:
Base-Base interactions energy: -345.514
where: short stacking energy: -127.289
Base-Backbone interact. energy: -0.269
local terms energy: -143.413345
where:
bonds (distance) C4'-P energy: -24.021
bonds (distance) P-C4' energy: -29.246
flat angles C4'-P-C4' energy: -32.535
flat angles P-C4'-P energy: -15.224
tors. eta vs tors. theta energy: -42.387
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 341
Temperature: 1.300000
Total energy: -469.463300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.463300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.891841 (E_RNA)
where:
Base-Base interactions energy: -333.976
where: short stacking energy: -125.656
Base-Backbone interact. energy: -0.007
local terms energy: -135.908483
where:
bonds (distance) C4'-P energy: -17.114
bonds (distance) P-C4' energy: -25.047
flat angles C4'-P-C4' energy: -27.232
flat angles P-C4'-P energy: -21.192
tors. eta vs tors. theta energy: -45.324
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 341
Temperature: 1.350000
Total energy: -383.079962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.079962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.033492 (E_RNA)
where:
Base-Base interactions energy: -281.434
where: short stacking energy: -98.256
Base-Backbone interact. energy: 1.162
local terms energy: -106.761361
where:
bonds (distance) C4'-P energy: -19.049
bonds (distance) P-C4' energy: -21.586
flat angles C4'-P-C4' energy: -17.856
flat angles P-C4'-P energy: -19.405
tors. eta vs tors. theta energy: -28.866
Dist. restrs. and SS energy: 3.954 (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: 342
Temperature: 0.900000
Total energy: -543.405192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.405192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.807968 (E_RNA)
where:
Base-Base interactions energy: -383.821
where: short stacking energy: -153.447
Base-Backbone interact. energy: -0.004
local terms energy: -159.982831
where:
bonds (distance) C4'-P energy: -27.610
bonds (distance) P-C4' energy: -26.271
flat angles C4'-P-C4' energy: -32.519
flat angles P-C4'-P energy: -22.898
tors. eta vs tors. theta energy: -50.684
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: 2, replica: 10
=====================================
Write number: 342
Temperature: 0.950000
Total energy: -531.363488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.363488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.595996 (E_RNA)
where:
Base-Base interactions energy: -375.405
where: short stacking energy: -145.635
Base-Backbone interact. energy: -0.011
local terms energy: -156.180817
where:
bonds (distance) C4'-P energy: -26.263
bonds (distance) P-C4' energy: -32.039
flat angles C4'-P-C4' energy: -29.610
flat angles P-C4'-P energy: -21.122
tors. eta vs tors. theta energy: -47.147
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 342
Temperature: 1.000000
Total energy: -542.961405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.961405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.468046 (E_RNA)
where:
Base-Base interactions energy: -385.133
where: short stacking energy: -153.358
Base-Backbone interact. energy: 0.568
local terms energy: -158.903143
where:
bonds (distance) C4'-P energy: -24.375
bonds (distance) P-C4' energy: -30.572
flat angles C4'-P-C4' energy: -31.810
flat angles P-C4'-P energy: -23.809
tors. eta vs tors. theta energy: -48.337
Dist. restrs. and SS energy: 0.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 342
Temperature: 1.050000
Total energy: -521.721232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.721232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.352756 (E_RNA)
where:
Base-Base interactions energy: -377.547
where: short stacking energy: -146.543
Base-Backbone interact. energy: -0.030
local terms energy: -145.765547
where:
bonds (distance) C4'-P energy: -20.918
bonds (distance) P-C4' energy: -23.912
flat angles C4'-P-C4' energy: -29.063
flat angles P-C4'-P energy: -24.010
tors. eta vs tors. theta energy: -47.862
Dist. restrs. and SS energy: 0.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.990 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 342
Temperature: 1.100000
Total energy: -509.190112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.190112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.032745 (E_RNA)
where:
Base-Base interactions energy: -364.284
where: short stacking energy: -138.909
Base-Backbone interact. energy: -0.029
local terms energy: -145.720270
where:
bonds (distance) C4'-P energy: -25.236
bonds (distance) P-C4' energy: -20.673
flat angles C4'-P-C4' energy: -31.074
flat angles P-C4'-P energy: -22.827
tors. eta vs tors. theta energy: -45.910
Dist. restrs. and SS energy: 0.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 342
Temperature: 1.150000
Total energy: -515.559677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.559677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.862761 (E_RNA)
where:
Base-Base interactions energy: -363.677
where: short stacking energy: -140.621
Base-Backbone interact. energy: -0.001
local terms energy: -152.184427
where:
bonds (distance) C4'-P energy: -23.370
bonds (distance) P-C4' energy: -27.840
flat angles C4'-P-C4' energy: -31.036
flat angles P-C4'-P energy: -20.126
tors. eta vs tors. theta energy: -49.812
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 342
Temperature: 1.200000
Total energy: -503.197945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.197945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.777260 (E_RNA)
where:
Base-Base interactions energy: -367.788
where: short stacking energy: -146.825
Base-Backbone interact. energy: -0.004
local terms energy: -135.985867
where:
bonds (distance) C4'-P energy: -22.189
bonds (distance) P-C4' energy: -20.900
flat angles C4'-P-C4' energy: -25.160
flat angles P-C4'-P energy: -19.487
tors. eta vs tors. theta energy: -48.251
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: 8, replica: 9
=====================================
Write number: 342
Temperature: 1.250000
Total energy: -477.432690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.432690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.187880 (E_RNA)
where:
Base-Base interactions energy: -346.228
where: short stacking energy: -129.409
Base-Backbone interact. energy: -0.049
local terms energy: -133.910839
where:
bonds (distance) C4'-P energy: -22.454
bonds (distance) P-C4' energy: -25.147
flat angles C4'-P-C4' energy: -25.594
flat angles P-C4'-P energy: -16.793
tors. eta vs tors. theta energy: -43.923
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: 9, replica: 2
=====================================
Write number: 342
Temperature: 1.300000
Total energy: -473.241830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.241830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.642027 (E_RNA)
where:
Base-Base interactions energy: -336.897
where: short stacking energy: -128.741
Base-Backbone interact. energy: -0.009
local terms energy: -136.735150
where:
bonds (distance) C4'-P energy: -25.759
bonds (distance) P-C4' energy: -30.908
flat angles C4'-P-C4' energy: -21.276
flat angles P-C4'-P energy: -19.636
tors. eta vs tors. theta energy: -39.155
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: 10, replica: 7
=====================================
Write number: 342
Temperature: 1.350000
Total energy: -375.957455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.957455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.859668 (E_RNA)
where:
Base-Base interactions energy: -266.155
where: short stacking energy: -92.847
Base-Backbone interact. energy: -0.103
local terms energy: -114.602167
where:
bonds (distance) C4'-P energy: -26.745
bonds (distance) P-C4' energy: -23.708
flat angles C4'-P-C4' energy: -21.974
flat angles P-C4'-P energy: -15.252
tors. eta vs tors. theta energy: -26.923
Dist. restrs. and SS energy: 4.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 343
Temperature: 0.900000
Total energy: -558.054727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.054727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.450948 (E_RNA)
where:
Base-Base interactions energy: -388.293
where: short stacking energy: -153.940
Base-Backbone interact. energy: -0.001
local terms energy: -170.157007
where:
bonds (distance) C4'-P energy: -28.292
bonds (distance) P-C4' energy: -32.841
flat angles C4'-P-C4' energy: -33.730
flat angles P-C4'-P energy: -24.088
tors. eta vs tors. theta energy: -51.206
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 343
Temperature: 0.950000
Total energy: -545.933151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.933151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.568331 (E_RNA)
where:
Base-Base interactions energy: -388.526
where: short stacking energy: -154.261
Base-Backbone interact. energy: -0.214
local terms energy: -157.828446
where:
bonds (distance) C4'-P energy: -27.259
bonds (distance) P-C4' energy: -29.651
flat angles C4'-P-C4' energy: -32.204
flat angles P-C4'-P energy: -20.680
tors. eta vs tors. theta energy: -48.034
Dist. restrs. and SS energy: 0.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 343
Temperature: 1.000000
Total energy: -533.404122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.404122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.488440 (E_RNA)
where:
Base-Base interactions energy: -374.880
where: short stacking energy: -147.550
Base-Backbone interact. energy: -0.001
local terms energy: -158.607026
where:
bonds (distance) C4'-P energy: -29.185
bonds (distance) P-C4' energy: -27.642
flat angles C4'-P-C4' energy: -29.891
flat angles P-C4'-P energy: -22.412
tors. eta vs tors. theta energy: -49.478
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 343
Temperature: 1.050000
Total energy: -531.718868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.718868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.109601 (E_RNA)
where:
Base-Base interactions energy: -371.066
where: short stacking energy: -146.854
Base-Backbone interact. energy: -0.006
local terms energy: -161.037635
where:
bonds (distance) C4'-P energy: -31.182
bonds (distance) P-C4' energy: -32.293
flat angles C4'-P-C4' energy: -31.431
flat angles P-C4'-P energy: -20.313
tors. eta vs tors. theta energy: -45.819
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: 343
Temperature: 1.100000
Total energy: -517.842236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.842236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.368888 (E_RNA)
where:
Base-Base interactions energy: -365.034
where: short stacking energy: -141.288
Base-Backbone interact. energy: -0.002
local terms energy: -153.332766
where:
bonds (distance) C4'-P energy: -19.566
bonds (distance) P-C4' energy: -30.325
flat angles C4'-P-C4' energy: -32.683
flat angles P-C4'-P energy: -25.671
tors. eta vs tors. theta energy: -45.089
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: 6, replica: 4
=====================================
Write number: 343
Temperature: 1.150000
Total energy: -509.753459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.753459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.184361 (E_RNA)
where:
Base-Base interactions energy: -358.847
where: short stacking energy: -137.393
Base-Backbone interact. energy: -0.033
local terms energy: -151.304630
where:
bonds (distance) C4'-P energy: -29.176
bonds (distance) P-C4' energy: -32.898
flat angles C4'-P-C4' energy: -32.374
flat angles P-C4'-P energy: -16.818
tors. eta vs tors. theta energy: -40.039
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 343
Temperature: 1.200000
Total energy: -512.245978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.245978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.565886 (E_RNA)
where:
Base-Base interactions energy: -364.418
where: short stacking energy: -145.872
Base-Backbone interact. energy: -0.111
local terms energy: -148.621952
where:
bonds (distance) C4'-P energy: -25.240
bonds (distance) P-C4' energy: -26.591
flat angles C4'-P-C4' energy: -32.952
flat angles P-C4'-P energy: -19.385
tors. eta vs tors. theta energy: -44.453
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 343
Temperature: 1.250000
Total energy: -480.821041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.821041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.868323 (E_RNA)
where:
Base-Base interactions energy: -337.582
where: short stacking energy: -137.973
Base-Backbone interact. energy: -0.145
local terms energy: -144.141717
where:
bonds (distance) C4'-P energy: -26.781
bonds (distance) P-C4' energy: -27.198
flat angles C4'-P-C4' energy: -25.864
flat angles P-C4'-P energy: -18.653
tors. eta vs tors. theta energy: -45.645
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: 9, replica: 9
=====================================
Write number: 343
Temperature: 1.300000
Total energy: -468.939416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.939416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.411076 (E_RNA)
where:
Base-Base interactions energy: -346.590
where: short stacking energy: -132.894
Base-Backbone interact. energy: -0.024
local terms energy: -123.796895
where:
bonds (distance) C4'-P energy: -23.143
bonds (distance) P-C4' energy: -24.480
flat angles C4'-P-C4' energy: -22.089
flat angles P-C4'-P energy: -8.879
tors. eta vs tors. theta energy: -45.205
Dist. restrs. and SS energy: 1.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 343
Temperature: 1.350000
Total energy: -365.234560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.234560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.781375 (E_RNA)
where:
Base-Base interactions energy: -267.476
where: short stacking energy: -97.876
Base-Backbone interact. energy: 4.566
local terms energy: -106.871234
where:
bonds (distance) C4'-P energy: -21.964
bonds (distance) P-C4' energy: -21.369
flat angles C4'-P-C4' energy: -25.247
flat angles P-C4'-P energy: -13.909
tors. eta vs tors. theta energy: -24.383
Dist. restrs. and SS energy: 4.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 344
Temperature: 0.900000
Total energy: -552.487815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.487815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.909421 (E_RNA)
where:
Base-Base interactions energy: -382.408
where: short stacking energy: -153.987
Base-Backbone interact. energy: -0.001
local terms energy: -170.500399
where:
bonds (distance) C4'-P energy: -25.502
bonds (distance) P-C4' energy: -35.076
flat angles C4'-P-C4' energy: -33.351
flat angles P-C4'-P energy: -25.641
tors. eta vs tors. theta energy: -50.931
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 344
Temperature: 0.950000
Total energy: -548.532928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.532928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.174142 (E_RNA)
where:
Base-Base interactions energy: -396.868
where: short stacking energy: -150.581
Base-Backbone interact. energy: -0.007
local terms energy: -152.299063
where:
bonds (distance) C4'-P energy: -27.471
bonds (distance) P-C4' energy: -20.573
flat angles C4'-P-C4' energy: -33.471
flat angles P-C4'-P energy: -22.810
tors. eta vs tors. theta energy: -47.973
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: 3, replica: 6
=====================================
Write number: 344
Temperature: 1.000000
Total energy: -527.800794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.800794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.322625 (E_RNA)
where:
Base-Base interactions energy: -368.568
where: short stacking energy: -144.976
Base-Backbone interact. energy: -0.008
local terms energy: -159.746615
where:
bonds (distance) C4'-P energy: -30.548
bonds (distance) P-C4' energy: -27.516
flat angles C4'-P-C4' energy: -29.377
flat angles P-C4'-P energy: -25.172
tors. eta vs tors. theta energy: -47.133
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 344
Temperature: 1.050000
Total energy: -529.804270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.804270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.210948 (E_RNA)
where:
Base-Base interactions energy: -372.639
where: short stacking energy: -146.640
Base-Backbone interact. energy: -0.003
local terms energy: -157.569777
where:
bonds (distance) C4'-P energy: -26.600
bonds (distance) P-C4' energy: -29.747
flat angles C4'-P-C4' energy: -29.819
flat angles P-C4'-P energy: -22.118
tors. eta vs tors. theta energy: -49.286
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 344
Temperature: 1.100000
Total energy: -512.787973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.787973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.094624 (E_RNA)
where:
Base-Base interactions energy: -362.215
where: short stacking energy: -141.773
Base-Backbone interact. energy: -0.286
local terms energy: -150.593731
where:
bonds (distance) C4'-P energy: -22.280
bonds (distance) P-C4' energy: -26.632
flat angles C4'-P-C4' energy: -31.313
flat angles P-C4'-P energy: -22.778
tors. eta vs tors. theta energy: -47.591
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 344
Temperature: 1.150000
Total energy: -529.569972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.569972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.009363 (E_RNA)
where:
Base-Base interactions energy: -377.891
where: short stacking energy: -149.226
Base-Backbone interact. energy: 2.103
local terms energy: -154.221371
where:
bonds (distance) C4'-P energy: -23.844
bonds (distance) P-C4' energy: -31.113
flat angles C4'-P-C4' energy: -29.412
flat angles P-C4'-P energy: -23.682
tors. eta vs tors. theta energy: -46.170
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 344
Temperature: 1.200000
Total energy: -494.639655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.639655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.006129 (E_RNA)
where:
Base-Base interactions energy: -351.783
where: short stacking energy: -136.265
Base-Backbone interact. energy: -0.027
local terms energy: -143.195687
where:
bonds (distance) C4'-P energy: -21.465
bonds (distance) P-C4' energy: -31.463
flat angles C4'-P-C4' energy: -31.053
flat angles P-C4'-P energy: -16.617
tors. eta vs tors. theta energy: -42.597
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 344
Temperature: 1.250000
Total energy: -468.690617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.690617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.691700 (E_RNA)
where:
Base-Base interactions energy: -340.047
where: short stacking energy: -123.929
Base-Backbone interact. energy: -0.062
local terms energy: -129.582822
where:
bonds (distance) C4'-P energy: -14.659
bonds (distance) P-C4' energy: -28.606
flat angles C4'-P-C4' energy: -24.664
flat angles P-C4'-P energy: -22.432
tors. eta vs tors. theta energy: -39.222
Dist. restrs. and SS energy: 1.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 344
Temperature: 1.300000
Total energy: -480.638037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.638037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.247127 (E_RNA)
where:
Base-Base interactions energy: -348.486
where: short stacking energy: -129.386
Base-Backbone interact. energy: -0.003
local terms energy: -132.758601
where:
bonds (distance) C4'-P energy: -25.253
bonds (distance) P-C4' energy: -21.724
flat angles C4'-P-C4' energy: -20.588
flat angles P-C4'-P energy: -24.415
tors. eta vs tors. theta energy: -40.779
Dist. restrs. and SS energy: 0.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 344
Temperature: 1.350000
Total energy: -376.662858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.662858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.441198 (E_RNA)
where:
Base-Base interactions energy: -276.330
where: short stacking energy: -102.004
Base-Backbone interact. energy: -0.399
local terms energy: -103.711777
where:
bonds (distance) C4'-P energy: -21.039
bonds (distance) P-C4' energy: -26.278
flat angles C4'-P-C4' energy: -13.536
flat angles P-C4'-P energy: -15.584
tors. eta vs tors. theta energy: -27.275
Dist. restrs. and SS energy: 3.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 345
Temperature: 0.900000
Total energy: -552.299730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.299730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.649195 (E_RNA)
where:
Base-Base interactions energy: -387.085
where: short stacking energy: -154.813
Base-Backbone interact. energy: -0.001
local terms energy: -165.562661
where:
bonds (distance) C4'-P energy: -23.840
bonds (distance) P-C4' energy: -34.294
flat angles C4'-P-C4' energy: -33.159
flat angles P-C4'-P energy: -25.569
tors. eta vs tors. theta energy: -48.702
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: 2, replica: 1
=====================================
Write number: 345
Temperature: 0.950000
Total energy: -533.123453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.123453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.455621 (E_RNA)
where:
Base-Base interactions energy: -382.985
where: short stacking energy: -145.130
Base-Backbone interact. energy: -0.010
local terms energy: -150.460938
where:
bonds (distance) C4'-P energy: -23.673
bonds (distance) P-C4' energy: -24.809
flat angles C4'-P-C4' energy: -32.628
flat angles P-C4'-P energy: -21.840
tors. eta vs tors. theta energy: -47.510
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: 3, replica: 6
=====================================
Write number: 345
Temperature: 1.000000
Total energy: -529.567165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.567165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.055933 (E_RNA)
where:
Base-Base interactions energy: -375.371
where: short stacking energy: -144.445
Base-Backbone interact. energy: -0.001
local terms energy: -155.034957
where:
bonds (distance) C4'-P energy: -28.583
bonds (distance) P-C4' energy: -26.946
flat angles C4'-P-C4' energy: -28.187
flat angles P-C4'-P energy: -22.973
tors. eta vs tors. theta energy: -48.346
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 345
Temperature: 1.050000
Total energy: -522.944841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.944841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.128198 (E_RNA)
where:
Base-Base interactions energy: -364.781
where: short stacking energy: -146.738
Base-Backbone interact. energy: -0.124
local terms energy: -158.223915
where:
bonds (distance) C4'-P energy: -27.314
bonds (distance) P-C4' energy: -33.188
flat angles C4'-P-C4' energy: -27.284
flat angles P-C4'-P energy: -20.830
tors. eta vs tors. theta energy: -49.608
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 345
Temperature: 1.100000
Total energy: -518.750844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.750844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.961467 (E_RNA)
where:
Base-Base interactions energy: -374.024
where: short stacking energy: -149.830
Base-Backbone interact. energy: -0.019
local terms energy: -144.917661
where:
bonds (distance) C4'-P energy: -22.430
bonds (distance) P-C4' energy: -27.821
flat angles C4'-P-C4' energy: -28.749
flat angles P-C4'-P energy: -17.788
tors. eta vs tors. theta energy: -48.129
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 345
Temperature: 1.150000
Total energy: -503.650534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.650534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.247548 (E_RNA)
where:
Base-Base interactions energy: -364.118
where: short stacking energy: -139.901
Base-Backbone interact. energy: -0.004
local terms energy: -141.942205
where:
bonds (distance) C4'-P energy: -23.401
bonds (distance) P-C4' energy: -25.489
flat angles C4'-P-C4' energy: -25.945
flat angles P-C4'-P energy: -20.338
tors. eta vs tors. theta energy: -46.768
Dist. restrs. and SS energy: 0.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.817 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 345
Temperature: 1.200000
Total energy: -506.124036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.124036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.726428 (E_RNA)
where:
Base-Base interactions energy: -363.419
where: short stacking energy: -140.183
Base-Backbone interact. energy: -0.010
local terms energy: -143.297462
where:
bonds (distance) C4'-P energy: -23.315
bonds (distance) P-C4' energy: -20.480
flat angles C4'-P-C4' energy: -29.589
flat angles P-C4'-P energy: -21.789
tors. eta vs tors. theta energy: -48.125
Dist. restrs. and SS energy: 0.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 345
Temperature: 1.250000
Total energy: -454.074356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.074356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.517471 (E_RNA)
where:
Base-Base interactions energy: -336.533
where: short stacking energy: -119.580
Base-Backbone interact. energy: -0.328
local terms energy: -117.656877
where:
bonds (distance) C4'-P energy: -21.193
bonds (distance) P-C4' energy: -22.668
flat angles C4'-P-C4' energy: -20.972
flat angles P-C4'-P energy: -12.912
tors. eta vs tors. theta energy: -39.912
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: 9, replica: 9
=====================================
Write number: 345
Temperature: 1.300000
Total energy: -462.532913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.532913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.095617 (E_RNA)
where:
Base-Base interactions energy: -329.023
where: short stacking energy: -123.005
Base-Backbone interact. energy: -0.127
local terms energy: -133.946005
where:
bonds (distance) C4'-P energy: -21.340
bonds (distance) P-C4' energy: -23.406
flat angles C4'-P-C4' energy: -27.981
flat angles P-C4'-P energy: -22.973
tors. eta vs tors. theta energy: -38.246
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: 10, replica: 7
=====================================
Write number: 345
Temperature: 1.350000
Total energy: -420.384886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.384886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.432611 (E_RNA)
where:
Base-Base interactions energy: -306.146
where: short stacking energy: -109.764
Base-Backbone interact. energy: -1.346
local terms energy: -113.939792
where:
bonds (distance) C4'-P energy: -14.908
bonds (distance) P-C4' energy: -14.647
flat angles C4'-P-C4' energy: -28.425
flat angles P-C4'-P energy: -19.617
tors. eta vs tors. theta energy: -36.343
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: 1
=====================================
Write number: 346
Temperature: 0.900000
Total energy: -540.905909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.905909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.424514 (E_RNA)
where:
Base-Base interactions energy: -373.409
where: short stacking energy: -147.120
Base-Backbone interact. energy: 0.334
local terms energy: -168.349086
where:
bonds (distance) C4'-P energy: -27.897
bonds (distance) P-C4' energy: -31.736
flat angles C4'-P-C4' energy: -33.762
flat angles P-C4'-P energy: -25.439
tors. eta vs tors. theta energy: -49.514
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 346
Temperature: 0.950000
Total energy: -540.473519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.473519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.981232 (E_RNA)
where:
Base-Base interactions energy: -382.190
where: short stacking energy: -149.430
Base-Backbone interact. energy: -0.021
local terms energy: -160.096671
where:
bonds (distance) C4'-P energy: -29.419
bonds (distance) P-C4' energy: -30.335
flat angles C4'-P-C4' energy: -30.268
flat angles P-C4'-P energy: -24.987
tors. eta vs tors. theta energy: -45.088
Dist. restrs. and SS energy: 0.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.327 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 346
Temperature: 1.000000
Total energy: -532.545500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.545500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.964305 (E_RNA)
where:
Base-Base interactions energy: -381.563
where: short stacking energy: -153.395
Base-Backbone interact. energy: -0.072
local terms energy: -151.329218
where:
bonds (distance) C4'-P energy: -25.124
bonds (distance) P-C4' energy: -31.633
flat angles C4'-P-C4' energy: -29.991
flat angles P-C4'-P energy: -18.378
tors. eta vs tors. theta energy: -46.204
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 346
Temperature: 1.050000
Total energy: -523.029161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.029161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.742442 (E_RNA)
where:
Base-Base interactions energy: -380.022
where: short stacking energy: -154.545
Base-Backbone interact. energy: -0.003
local terms energy: -143.717104
where:
bonds (distance) C4'-P energy: -22.248
bonds (distance) P-C4' energy: -25.875
flat angles C4'-P-C4' energy: -27.477
flat angles P-C4'-P energy: -18.035
tors. eta vs tors. theta energy: -50.081
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: 8
=====================================
Write number: 346
Temperature: 1.100000
Total energy: -508.120027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.120027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.347960 (E_RNA)
where:
Base-Base interactions energy: -361.813
where: short stacking energy: -138.276
Base-Backbone interact. energy: -0.004
local terms energy: -147.037557
where:
bonds (distance) C4'-P energy: -24.185
bonds (distance) P-C4' energy: -23.696
flat angles C4'-P-C4' energy: -30.912
flat angles P-C4'-P energy: -22.713
tors. eta vs tors. theta energy: -45.531
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 346
Temperature: 1.150000
Total energy: -508.317373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.317373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.128112 (E_RNA)
where:
Base-Base interactions energy: -368.657
where: short stacking energy: -143.520
Base-Backbone interact. energy: -0.001
local terms energy: -140.469991
where:
bonds (distance) C4'-P energy: -21.681
bonds (distance) P-C4' energy: -19.957
flat angles C4'-P-C4' energy: -31.286
flat angles P-C4'-P energy: -17.000
tors. eta vs tors. theta energy: -50.546
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: 5
=====================================
Write number: 346
Temperature: 1.200000
Total energy: -508.541395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.541395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.710987 (E_RNA)
where:
Base-Base interactions energy: -363.929
where: short stacking energy: -140.824
Base-Backbone interact. energy: -0.126
local terms energy: -147.310930
where:
bonds (distance) C4'-P energy: -26.897
bonds (distance) P-C4' energy: -23.411
flat angles C4'-P-C4' energy: -33.500
flat angles P-C4'-P energy: -18.398
tors. eta vs tors. theta energy: -45.106
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.655 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 346
Temperature: 1.250000
Total energy: -484.334529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.334529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.864450 (E_RNA)
where:
Base-Base interactions energy: -343.809
where: short stacking energy: -127.771
Base-Backbone interact. energy: -0.336
local terms energy: -142.719671
where:
bonds (distance) C4'-P energy: -17.788
bonds (distance) P-C4' energy: -26.373
flat angles C4'-P-C4' energy: -32.553
flat angles P-C4'-P energy: -22.576
tors. eta vs tors. theta energy: -43.430
Dist. restrs. and SS energy: 2.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 346
Temperature: 1.300000
Total energy: -431.729924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.729924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.999837 (E_RNA)
where:
Base-Base interactions energy: -317.471
where: short stacking energy: -114.221
Base-Backbone interact. energy: 3.699
local terms energy: -120.227524
where:
bonds (distance) C4'-P energy: -23.088
bonds (distance) P-C4' energy: -18.342
flat angles C4'-P-C4' energy: -22.053
flat angles P-C4'-P energy: -18.555
tors. eta vs tors. theta energy: -38.189
Dist. restrs. and SS energy: 2.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 346
Temperature: 1.350000
Total energy: -460.458026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.458026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.874471 (E_RNA)
where:
Base-Base interactions energy: -345.140
where: short stacking energy: -132.190
Base-Backbone interact. energy: -0.008
local terms energy: -115.727323
where:
bonds (distance) C4'-P energy: -19.105
bonds (distance) P-C4' energy: -15.027
flat angles C4'-P-C4' energy: -20.727
flat angles P-C4'-P energy: -17.998
tors. eta vs tors. theta energy: -42.870
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: 1, replica: 1
=====================================
Write number: 347
Temperature: 0.900000
Total energy: -548.503765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.503765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.939191 (E_RNA)
where:
Base-Base interactions energy: -389.954
where: short stacking energy: -152.424
Base-Backbone interact. energy: -0.248
local terms energy: -158.736732
where:
bonds (distance) C4'-P energy: -27.207
bonds (distance) P-C4' energy: -27.001
flat angles C4'-P-C4' energy: -32.723
flat angles P-C4'-P energy: -24.052
tors. eta vs tors. theta energy: -47.754
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 347
Temperature: 0.950000
Total energy: -533.892697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.892697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.239493 (E_RNA)
where:
Base-Base interactions energy: -377.964
where: short stacking energy: -142.296
Base-Backbone interact. energy: -0.010
local terms energy: -156.265099
where:
bonds (distance) C4'-P energy: -21.487
bonds (distance) P-C4' energy: -25.852
flat angles C4'-P-C4' energy: -33.231
flat angles P-C4'-P energy: -28.946
tors. eta vs tors. theta energy: -46.749
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 347
Temperature: 1.000000
Total energy: -535.600719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.600719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.313770 (E_RNA)
where:
Base-Base interactions energy: -375.303
where: short stacking energy: -144.929
Base-Backbone interact. energy: -0.002
local terms energy: -161.027079
where:
bonds (distance) C4'-P energy: -31.298
bonds (distance) P-C4' energy: -29.783
flat angles C4'-P-C4' energy: -28.501
flat angles P-C4'-P energy: -25.781
tors. eta vs tors. theta energy: -45.664
Dist. restrs. and SS energy: 0.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 347
Temperature: 1.050000
Total energy: -530.697485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.697485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.053351 (E_RNA)
where:
Base-Base interactions energy: -381.735
where: short stacking energy: -146.626
Base-Backbone interact. energy: -0.011
local terms energy: -149.848960
where:
bonds (distance) C4'-P energy: -19.959
bonds (distance) P-C4' energy: -24.192
flat angles C4'-P-C4' energy: -32.249
flat angles P-C4'-P energy: -24.435
tors. eta vs tors. theta energy: -49.013
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 347
Temperature: 1.100000
Total energy: -520.594813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.594813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.860577 (E_RNA)
where:
Base-Base interactions energy: -371.196
where: short stacking energy: -144.533
Base-Backbone interact. energy: -0.157
local terms energy: -149.507534
where:
bonds (distance) C4'-P energy: -24.906
bonds (distance) P-C4' energy: -30.478
flat angles C4'-P-C4' energy: -28.747
flat angles P-C4'-P energy: -17.783
tors. eta vs tors. theta energy: -47.594
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 347
Temperature: 1.150000
Total energy: -521.705975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.705975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.153116 (E_RNA)
where:
Base-Base interactions energy: -368.473
where: short stacking energy: -145.415
Base-Backbone interact. energy: -0.002
local terms energy: -153.677968
where:
bonds (distance) C4'-P energy: -29.087
bonds (distance) P-C4' energy: -26.717
flat angles C4'-P-C4' energy: -29.368
flat angles P-C4'-P energy: -22.684
tors. eta vs tors. theta energy: -45.821
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 347
Temperature: 1.200000
Total energy: -503.807413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.807413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.161815 (E_RNA)
where:
Base-Base interactions energy: -360.927
where: short stacking energy: -140.115
Base-Backbone interact. energy: -0.185
local terms energy: -143.461116
where:
bonds (distance) C4'-P energy: -24.354
bonds (distance) P-C4' energy: -28.407
flat angles C4'-P-C4' energy: -29.819
flat angles P-C4'-P energy: -16.807
tors. eta vs tors. theta energy: -44.074
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 347
Temperature: 1.250000
Total energy: -481.797189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.797189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.540889 (E_RNA)
where:
Base-Base interactions energy: -340.142
where: short stacking energy: -127.204
Base-Backbone interact. energy: 0.125
local terms energy: -142.523487
where:
bonds (distance) C4'-P energy: -25.400
bonds (distance) P-C4' energy: -27.071
flat angles C4'-P-C4' energy: -28.097
flat angles P-C4'-P energy: -21.349
tors. eta vs tors. theta energy: -40.605
Dist. restrs. and SS energy: 0.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 347
Temperature: 1.300000
Total energy: -434.387866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.387866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.797041 (E_RNA)
where:
Base-Base interactions energy: -324.004
where: short stacking energy: -119.478
Base-Backbone interact. energy: 2.197
local terms energy: -112.989164
where:
bonds (distance) C4'-P energy: -20.804
bonds (distance) P-C4' energy: -23.158
flat angles C4'-P-C4' energy: -21.432
flat angles P-C4'-P energy: -14.834
tors. eta vs tors. theta energy: -32.762
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 347
Temperature: 1.350000
Total energy: -476.025136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.025136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.519661 (E_RNA)
where:
Base-Base interactions energy: -353.760
where: short stacking energy: -137.050
Base-Backbone interact. energy: -0.104
local terms energy: -122.656050
where:
bonds (distance) C4'-P energy: -18.490
bonds (distance) P-C4' energy: -21.243
flat angles C4'-P-C4' energy: -20.065
flat angles P-C4'-P energy: -21.072
tors. eta vs tors. theta energy: -41.786
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: 1, replica: 1
=====================================
Write number: 348
Temperature: 0.900000
Total energy: -549.217515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.217515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.823744 (E_RNA)
where:
Base-Base interactions energy: -376.496
where: short stacking energy: -149.441
Base-Backbone interact. energy: -0.008
local terms energy: -173.319129
where:
bonds (distance) C4'-P energy: -28.420
bonds (distance) P-C4' energy: -31.776
flat angles C4'-P-C4' energy: -33.965
flat angles P-C4'-P energy: -27.503
tors. eta vs tors. theta energy: -51.655
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: 2, replica: 4
=====================================
Write number: 348
Temperature: 0.950000
Total energy: -535.530011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.530011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.782218 (E_RNA)
where:
Base-Base interactions energy: -377.404
where: short stacking energy: -150.476
Base-Backbone interact. energy: -0.001
local terms energy: -158.377378
where:
bonds (distance) C4'-P energy: -27.642
bonds (distance) P-C4' energy: -23.859
flat angles C4'-P-C4' energy: -31.782
flat angles P-C4'-P energy: -27.999
tors. eta vs tors. theta energy: -47.095
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 348
Temperature: 1.000000
Total energy: -535.133878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.133878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.417703 (E_RNA)
where:
Base-Base interactions energy: -381.305
where: short stacking energy: -151.740
Base-Backbone interact. energy: -0.001
local terms energy: -154.111146
where:
bonds (distance) C4'-P energy: -26.810
bonds (distance) P-C4' energy: -27.774
flat angles C4'-P-C4' energy: -29.190
flat angles P-C4'-P energy: -20.465
tors. eta vs tors. theta energy: -49.873
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 348
Temperature: 1.050000
Total energy: -537.716461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.716461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.601213 (E_RNA)
where:
Base-Base interactions energy: -378.362
where: short stacking energy: -145.872
Base-Backbone interact. energy: -0.007
local terms energy: -161.166926
where:
bonds (distance) C4'-P energy: -27.179
bonds (distance) P-C4' energy: -32.582
flat angles C4'-P-C4' energy: -29.208
flat angles P-C4'-P energy: -22.852
tors. eta vs tors. theta energy: -49.347
Dist. restrs. and SS energy: 0.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 348
Temperature: 1.100000
Total energy: -517.009657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.009657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.569947 (E_RNA)
where:
Base-Base interactions energy: -362.898
where: short stacking energy: -144.343
Base-Backbone interact. energy: -0.013
local terms energy: -154.659168
where:
bonds (distance) C4'-P energy: -30.462
bonds (distance) P-C4' energy: -31.236
flat angles C4'-P-C4' energy: -26.798
flat angles P-C4'-P energy: -22.155
tors. eta vs tors. theta energy: -44.009
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 348
Temperature: 1.150000
Total energy: -505.002830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.002830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.377756 (E_RNA)
where:
Base-Base interactions energy: -366.631
where: short stacking energy: -144.125
Base-Backbone interact. energy: -0.016
local terms energy: -140.426974
where:
bonds (distance) C4'-P energy: -22.128
bonds (distance) P-C4' energy: -25.767
flat angles C4'-P-C4' energy: -28.331
flat angles P-C4'-P energy: -18.056
tors. eta vs tors. theta energy: -46.145
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.696 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 348
Temperature: 1.200000
Total energy: -508.325302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.325302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.768785 (E_RNA)
where:
Base-Base interactions energy: -360.924
where: short stacking energy: -145.821
Base-Backbone interact. energy: -0.001
local terms energy: -147.844148
where:
bonds (distance) C4'-P energy: -24.765
bonds (distance) P-C4' energy: -20.037
flat angles C4'-P-C4' energy: -30.761
flat angles P-C4'-P energy: -23.674
tors. eta vs tors. theta energy: -48.607
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 348
Temperature: 1.250000
Total energy: -468.439811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.439811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.931913 (E_RNA)
where:
Base-Base interactions energy: -347.886
where: short stacking energy: -128.341
Base-Backbone interact. energy: -0.256
local terms energy: -120.790414
where:
bonds (distance) C4'-P energy: -23.772
bonds (distance) P-C4' energy: -17.119
flat angles C4'-P-C4' energy: -22.779
flat angles P-C4'-P energy: -14.857
tors. eta vs tors. theta energy: -42.263
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 348
Temperature: 1.300000
Total energy: -430.376741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.376741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.232534 (E_RNA)
where:
Base-Base interactions energy: -321.318
where: short stacking energy: -117.494
Base-Backbone interact. energy: 1.236
local terms energy: -111.150543
where:
bonds (distance) C4'-P energy: -18.919
bonds (distance) P-C4' energy: -21.772
flat angles C4'-P-C4' energy: -25.104
flat angles P-C4'-P energy: -15.809
tors. eta vs tors. theta energy: -29.546
Dist. restrs. and SS energy: 0.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 348
Temperature: 1.350000
Total energy: -484.828516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.828516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.321524 (E_RNA)
where:
Base-Base interactions energy: -350.118
where: short stacking energy: -138.843
Base-Backbone interact. energy: -0.028
local terms energy: -136.175816
where:
bonds (distance) C4'-P energy: -23.622
bonds (distance) P-C4' energy: -24.847
flat angles C4'-P-C4' energy: -22.666
flat angles P-C4'-P energy: -19.802
tors. eta vs tors. theta energy: -45.239
Dist. restrs. and SS energy: 1.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 349
Temperature: 0.900000
Total energy: -550.051591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.051591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.143879 (E_RNA)
where:
Base-Base interactions energy: -383.103
where: short stacking energy: -149.820
Base-Backbone interact. energy: -0.002
local terms energy: -167.039326
where:
bonds (distance) C4'-P energy: -26.308
bonds (distance) P-C4' energy: -31.679
flat angles C4'-P-C4' energy: -34.361
flat angles P-C4'-P energy: -24.972
tors. eta vs tors. theta energy: -49.720
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 349
Temperature: 0.950000
Total energy: -545.804228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.804228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.330040 (E_RNA)
where:
Base-Base interactions energy: -378.514
where: short stacking energy: -147.250
Base-Backbone interact. energy: -0.157
local terms energy: -167.658945
where:
bonds (distance) C4'-P energy: -28.616
bonds (distance) P-C4' energy: -31.973
flat angles C4'-P-C4' energy: -33.328
flat angles P-C4'-P energy: -24.423
tors. eta vs tors. theta energy: -49.319
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: 3, replica: 4
=====================================
Write number: 349
Temperature: 1.000000
Total energy: -531.913155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.913155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.180201 (E_RNA)
where:
Base-Base interactions energy: -374.556
where: short stacking energy: -148.065
Base-Backbone interact. energy: -0.003
local terms energy: -157.621908
where:
bonds (distance) C4'-P energy: -27.095
bonds (distance) P-C4' energy: -28.116
flat angles C4'-P-C4' energy: -33.144
flat angles P-C4'-P energy: -25.471
tors. eta vs tors. theta energy: -43.795
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 349
Temperature: 1.050000
Total energy: -521.986944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.986944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.578125 (E_RNA)
where:
Base-Base interactions energy: -378.804
where: short stacking energy: -145.559
Base-Backbone interact. energy: -0.001
local terms energy: -144.303774
where:
bonds (distance) C4'-P energy: -22.765
bonds (distance) P-C4' energy: -23.405
flat angles C4'-P-C4' energy: -29.525
flat angles P-C4'-P energy: -21.494
tors. eta vs tors. theta energy: -47.114
Dist. restrs. and SS energy: 0.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 349
Temperature: 1.100000
Total energy: -522.902898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.902898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.205714 (E_RNA)
where:
Base-Base interactions energy: -370.673
where: short stacking energy: -145.060
Base-Backbone interact. energy: 0.085
local terms energy: -152.618550
where:
bonds (distance) C4'-P energy: -27.524
bonds (distance) P-C4' energy: -24.049
flat angles C4'-P-C4' energy: -30.038
flat angles P-C4'-P energy: -22.882
tors. eta vs tors. theta energy: -48.126
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 349
Temperature: 1.150000
Total energy: -519.115077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.115077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.674382 (E_RNA)
where:
Base-Base interactions energy: -370.343
where: short stacking energy: -152.904
Base-Backbone interact. energy: -0.001
local terms energy: -149.330272
where:
bonds (distance) C4'-P energy: -27.316
bonds (distance) P-C4' energy: -25.359
flat angles C4'-P-C4' energy: -28.716
flat angles P-C4'-P energy: -20.099
tors. eta vs tors. theta energy: -47.840
Dist. restrs. and SS energy: 0.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 349
Temperature: 1.200000
Total energy: -483.854794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.854794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.626918 (E_RNA)
where:
Base-Base interactions energy: -349.642
where: short stacking energy: -132.174
Base-Backbone interact. energy: -0.842
local terms energy: -135.142396
where:
bonds (distance) C4'-P energy: -19.874
bonds (distance) P-C4' energy: -23.674
flat angles C4'-P-C4' energy: -30.216
flat angles P-C4'-P energy: -18.636
tors. eta vs tors. theta energy: -42.743
Dist. restrs. and SS energy: 1.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 349
Temperature: 1.250000
Total energy: -426.090344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.090344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.285540 (E_RNA)
where:
Base-Base interactions energy: -305.878
where: short stacking energy: -106.075
Base-Backbone interact. energy: 1.130
local terms energy: -125.537469
where:
bonds (distance) C4'-P energy: -21.610
bonds (distance) P-C4' energy: -28.535
flat angles C4'-P-C4' energy: -22.604
flat angles P-C4'-P energy: -20.993
tors. eta vs tors. theta energy: -31.795
Dist. restrs. and SS energy: 4.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 349
Temperature: 1.300000
Total energy: -467.902533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.902533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.240693 (E_RNA)
where:
Base-Base interactions energy: -348.805
where: short stacking energy: -135.918
Base-Backbone interact. energy: -0.194
local terms energy: -119.240956
where:
bonds (distance) C4'-P energy: -23.861
bonds (distance) P-C4' energy: -21.796
flat angles C4'-P-C4' energy: -20.995
flat angles P-C4'-P energy: -12.721
tors. eta vs tors. theta energy: -39.868
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 349
Temperature: 1.350000
Total energy: -425.403041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.403041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.227108 (E_RNA)
where:
Base-Base interactions energy: -315.861
where: short stacking energy: -114.403
Base-Backbone interact. energy: -0.166
local terms energy: -110.199878
where:
bonds (distance) C4'-P energy: -18.242
bonds (distance) P-C4' energy: -17.361
flat angles C4'-P-C4' energy: -24.647
flat angles P-C4'-P energy: -15.545
tors. eta vs tors. theta energy: -34.405
Dist. restrs. and SS energy: 0.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 350
Temperature: 0.900000
Total energy: -553.611977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.611977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.049772 (E_RNA)
where:
Base-Base interactions energy: -391.005
where: short stacking energy: -161.378
Base-Backbone interact. energy: -0.015
local terms energy: -163.160246
where:
bonds (distance) C4'-P energy: -26.487
bonds (distance) P-C4' energy: -31.907
flat angles C4'-P-C4' energy: -31.542
flat angles P-C4'-P energy: -23.328
tors. eta vs tors. theta energy: -49.895
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 350
Temperature: 0.950000
Total energy: -530.582453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.582453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.017175 (E_RNA)
where:
Base-Base interactions energy: -382.469
where: short stacking energy: -152.466
Base-Backbone interact. energy: -0.578
local terms energy: -147.969575
where:
bonds (distance) C4'-P energy: -22.509
bonds (distance) P-C4' energy: -27.994
flat angles C4'-P-C4' energy: -26.380
flat angles P-C4'-P energy: -23.701
tors. eta vs tors. theta energy: -47.386
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 350
Temperature: 1.000000
Total energy: -525.297668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.297668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.029237 (E_RNA)
where:
Base-Base interactions energy: -376.816
where: short stacking energy: -146.294
Base-Backbone interact. energy: -0.005
local terms energy: -149.207509
where:
bonds (distance) C4'-P energy: -21.781
bonds (distance) P-C4' energy: -28.088
flat angles C4'-P-C4' energy: -28.241
flat angles P-C4'-P energy: -23.410
tors. eta vs tors. theta energy: -47.688
Dist. restrs. and SS energy: 0.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 350
Temperature: 1.050000
Total energy: -516.692323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.692323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.772726 (E_RNA)
where:
Base-Base interactions energy: -369.536
where: short stacking energy: -143.487
Base-Backbone interact. energy: -0.066
local terms energy: -147.170507
where:
bonds (distance) C4'-P energy: -21.357
bonds (distance) P-C4' energy: -27.957
flat angles C4'-P-C4' energy: -27.991
flat angles P-C4'-P energy: -23.119
tors. eta vs tors. theta energy: -46.745
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 350
Temperature: 1.100000
Total energy: -516.004422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.004422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.567290 (E_RNA)
where:
Base-Base interactions energy: -369.946
where: short stacking energy: -150.721
Base-Backbone interact. energy: -0.021
local terms energy: -146.600352
where:
bonds (distance) C4'-P energy: -24.250
bonds (distance) P-C4' energy: -25.706
flat angles C4'-P-C4' energy: -24.850
flat angles P-C4'-P energy: -22.713
tors. eta vs tors. theta energy: -49.081
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 350
Temperature: 1.150000
Total energy: -509.296187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.296187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.483616 (E_RNA)
where:
Base-Base interactions energy: -361.177
where: short stacking energy: -139.868
Base-Backbone interact. energy: 2.638
local terms energy: -150.944078
where:
bonds (distance) C4'-P energy: -29.732
bonds (distance) P-C4' energy: -27.338
flat angles C4'-P-C4' energy: -29.300
flat angles P-C4'-P energy: -17.784
tors. eta vs tors. theta energy: -46.789
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 350
Temperature: 1.200000
Total energy: -440.223508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.223508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.990747 (E_RNA)
where:
Base-Base interactions energy: -311.685
where: short stacking energy: -119.078
Base-Backbone interact. energy: 1.906
local terms energy: -133.211514
where:
bonds (distance) C4'-P energy: -24.165
bonds (distance) P-C4' energy: -25.291
flat angles C4'-P-C4' energy: -27.230
flat angles P-C4'-P energy: -16.127
tors. eta vs tors. theta energy: -40.398
Dist. restrs. and SS energy: 2.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 350
Temperature: 1.250000
Total energy: -488.047333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.047333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.680184 (E_RNA)
where:
Base-Base interactions energy: -348.033
where: short stacking energy: -132.682
Base-Backbone interact. energy: -0.690
local terms energy: -139.957989
where:
bonds (distance) C4'-P energy: -24.055
bonds (distance) P-C4' energy: -28.532
flat angles C4'-P-C4' energy: -28.206
flat angles P-C4'-P energy: -20.664
tors. eta vs tors. theta energy: -38.501
Dist. restrs. and SS energy: 0.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 350
Temperature: 1.300000
Total energy: -488.332630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.332630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.359208 (E_RNA)
where:
Base-Base interactions energy: -353.027
where: short stacking energy: -142.681
Base-Backbone interact. energy: -0.002
local terms energy: -137.422202
where:
bonds (distance) C4'-P energy: -19.994
bonds (distance) P-C4' energy: -21.572
flat angles C4'-P-C4' energy: -30.753
flat angles P-C4'-P energy: -20.007
tors. eta vs tors. theta energy: -45.097
Dist. restrs. and SS energy: 2.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 350
Temperature: 1.350000
Total energy: -446.825070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.825070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.365250 (E_RNA)
where:
Base-Base interactions energy: -312.127
where: short stacking energy: -112.738
Base-Backbone interact. energy: -0.006
local terms energy: -135.777509
where:
bonds (distance) C4'-P energy: -25.032
bonds (distance) P-C4' energy: -26.139
flat angles C4'-P-C4' energy: -30.669
flat angles P-C4'-P energy: -12.941
tors. eta vs tors. theta energy: -40.996
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 351
Temperature: 0.900000
Total energy: -547.622244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.622244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.412146 (E_RNA)
where:
Base-Base interactions energy: -390.848
where: short stacking energy: -152.081
Base-Backbone interact. energy: -0.016
local terms energy: -157.548531
where:
bonds (distance) C4'-P energy: -28.683
bonds (distance) P-C4' energy: -27.883
flat angles C4'-P-C4' energy: -28.870
flat angles P-C4'-P energy: -23.320
tors. eta vs tors. theta energy: -48.792
Dist. restrs. and SS energy: 0.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 351
Temperature: 0.950000
Total energy: -538.059640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.059640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.405436 (E_RNA)
where:
Base-Base interactions energy: -391.183
where: short stacking energy: -159.031
Base-Backbone interact. energy: -0.006
local terms energy: -147.216814
where:
bonds (distance) C4'-P energy: -21.767
bonds (distance) P-C4' energy: -24.154
flat angles C4'-P-C4' energy: -29.532
flat angles P-C4'-P energy: -21.354
tors. eta vs tors. theta energy: -50.410
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: 4
=====================================
Write number: 351
Temperature: 1.000000
Total energy: -529.349326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.349326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.717827 (E_RNA)
where:
Base-Base interactions energy: -374.303
where: short stacking energy: -146.490
Base-Backbone interact. energy: -0.243
local terms energy: -155.171402
where:
bonds (distance) C4'-P energy: -21.974
bonds (distance) P-C4' energy: -28.304
flat angles C4'-P-C4' energy: -32.426
flat angles P-C4'-P energy: -23.342
tors. eta vs tors. theta energy: -49.125
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: 4, replica: 5
=====================================
Write number: 351
Temperature: 1.050000
Total energy: -527.625366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.625366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.877885 (E_RNA)
where:
Base-Base interactions energy: -373.980
where: short stacking energy: -146.417
Base-Backbone interact. energy: -0.001
local terms energy: -156.509570
where:
bonds (distance) C4'-P energy: -22.820
bonds (distance) P-C4' energy: -30.582
flat angles C4'-P-C4' energy: -34.190
flat angles P-C4'-P energy: -20.241
tors. eta vs tors. theta energy: -48.676
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.612 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 351
Temperature: 1.100000
Total energy: -520.107031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.107031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.766237 (E_RNA)
where:
Base-Base interactions energy: -371.460
where: short stacking energy: -152.043
Base-Backbone interact. energy: -0.003
local terms energy: -149.304062
where:
bonds (distance) C4'-P energy: -26.632
bonds (distance) P-C4' energy: -20.489
flat angles C4'-P-C4' energy: -28.462
flat angles P-C4'-P energy: -24.470
tors. eta vs tors. theta energy: -49.251
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: 6, replica: 3
=====================================
Write number: 351
Temperature: 1.150000
Total energy: -509.850239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.850239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.088064 (E_RNA)
where:
Base-Base interactions energy: -373.974
where: short stacking energy: -147.515
Base-Backbone interact. energy: -0.275
local terms energy: -135.980600
where:
bonds (distance) C4'-P energy: -15.626
bonds (distance) P-C4' energy: -21.846
flat angles C4'-P-C4' energy: -32.254
flat angles P-C4'-P energy: -20.324
tors. eta vs tors. theta energy: -45.931
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 351
Temperature: 1.200000
Total energy: -428.583946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.583946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.841325 (E_RNA)
where:
Base-Base interactions energy: -308.875
where: short stacking energy: -108.059
Base-Backbone interact. energy: -0.085
local terms energy: -121.881197
where:
bonds (distance) C4'-P energy: -24.265
bonds (distance) P-C4' energy: -24.615
flat angles C4'-P-C4' energy: -25.284
flat angles P-C4'-P energy: -14.041
tors. eta vs tors. theta energy: -33.677
Dist. restrs. and SS energy: 2.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 351
Temperature: 1.250000
Total energy: -497.402268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.402268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.158198 (E_RNA)
where:
Base-Base interactions energy: -349.783
where: short stacking energy: -136.457
Base-Backbone interact. energy: -0.248
local terms energy: -148.126583
where:
bonds (distance) C4'-P energy: -26.330
bonds (distance) P-C4' energy: -24.431
flat angles C4'-P-C4' energy: -29.763
flat angles P-C4'-P energy: -24.099
tors. eta vs tors. theta energy: -43.504
Dist. restrs. and SS energy: 0.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 351
Temperature: 1.300000
Total energy: -481.918745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.918745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.429309 (E_RNA)
where:
Base-Base interactions energy: -346.025
where: short stacking energy: -133.903
Base-Backbone interact. energy: 1.669
local terms energy: -138.072780
where:
bonds (distance) C4'-P energy: -20.564
bonds (distance) P-C4' energy: -15.468
flat angles C4'-P-C4' energy: -33.061
flat angles P-C4'-P energy: -20.481
tors. eta vs tors. theta energy: -48.498
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: 10, replica: 9
=====================================
Write number: 351
Temperature: 1.350000
Total energy: -453.906498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.906498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.338657 (E_RNA)
where:
Base-Base interactions energy: -330.969
where: short stacking energy: -120.059
Base-Backbone interact. energy: -0.004
local terms energy: -124.366038
where:
bonds (distance) C4'-P energy: -25.932
bonds (distance) P-C4' energy: -16.768
flat angles C4'-P-C4' energy: -21.790
flat angles P-C4'-P energy: -18.867
tors. eta vs tors. theta energy: -41.008
Dist. restrs. and SS energy: 1.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 352
Temperature: 0.900000
Total energy: -546.750322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.750322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.488092 (E_RNA)
where:
Base-Base interactions energy: -382.493
where: short stacking energy: -149.601
Base-Backbone interact. energy: -0.010
local terms energy: -165.989822
where:
bonds (distance) C4'-P energy: -29.730
bonds (distance) P-C4' energy: -33.423
flat angles C4'-P-C4' energy: -30.808
flat angles P-C4'-P energy: -22.983
tors. eta vs tors. theta energy: -49.046
Dist. restrs. and SS energy: 0.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 352
Temperature: 0.950000
Total energy: -541.566923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.566923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.971034 (E_RNA)
where:
Base-Base interactions energy: -378.831
where: short stacking energy: -149.943
Base-Backbone interact. energy: -0.165
local terms energy: -162.974675
where:
bonds (distance) C4'-P energy: -28.011
bonds (distance) P-C4' energy: -26.937
flat angles C4'-P-C4' energy: -33.527
flat angles P-C4'-P energy: -25.456
tors. eta vs tors. theta energy: -49.044
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 352
Temperature: 1.000000
Total energy: -529.916655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.916655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.179485 (E_RNA)
where:
Base-Base interactions energy: -378.614
where: short stacking energy: -155.640
Base-Backbone interact. energy: -0.013
local terms energy: -152.538364
where:
bonds (distance) C4'-P energy: -23.733
bonds (distance) P-C4' energy: -25.486
flat angles C4'-P-C4' energy: -31.641
flat angles P-C4'-P energy: -22.479
tors. eta vs tors. theta energy: -49.200
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 352
Temperature: 1.050000
Total energy: -524.120373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.120373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.262781 (E_RNA)
where:
Base-Base interactions energy: -367.128
where: short stacking energy: -147.379
Base-Backbone interact. energy: -0.049
local terms energy: -157.086094
where:
bonds (distance) C4'-P energy: -25.940
bonds (distance) P-C4' energy: -28.238
flat angles C4'-P-C4' energy: -31.492
flat angles P-C4'-P energy: -24.053
tors. eta vs tors. theta energy: -47.363
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: 5, replica: 10
=====================================
Write number: 352
Temperature: 1.100000
Total energy: -520.422118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.422118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.517375 (E_RNA)
where:
Base-Base interactions energy: -363.033
where: short stacking energy: -145.153
Base-Backbone interact. energy: -0.017
local terms energy: -157.466901
where:
bonds (distance) C4'-P energy: -22.786
bonds (distance) P-C4' energy: -29.655
flat angles C4'-P-C4' energy: -33.490
flat angles P-C4'-P energy: -24.319
tors. eta vs tors. theta energy: -47.217
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 352
Temperature: 1.150000
Total energy: -525.974875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.974875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.288763 (E_RNA)
where:
Base-Base interactions energy: -372.975
where: short stacking energy: -153.692
Base-Backbone interact. energy: -0.100
local terms energy: -153.213680
where:
bonds (distance) C4'-P energy: -24.481
bonds (distance) P-C4' energy: -24.998
flat angles C4'-P-C4' energy: -30.761
flat angles P-C4'-P energy: -24.694
tors. eta vs tors. theta energy: -48.280
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 352
Temperature: 1.200000
Total energy: -492.524095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.524095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.755384 (E_RNA)
where:
Base-Base interactions energy: -346.904
where: short stacking energy: -132.120
Base-Backbone interact. energy: -0.701
local terms energy: -146.149506
where:
bonds (distance) C4'-P energy: -25.362
bonds (distance) P-C4' energy: -32.075
flat angles C4'-P-C4' energy: -25.928
flat angles P-C4'-P energy: -18.324
tors. eta vs tors. theta energy: -44.460
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: 7
=====================================
Write number: 352
Temperature: 1.250000
Total energy: -421.378537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.378537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.282616 (E_RNA)
where:
Base-Base interactions energy: -306.882
where: short stacking energy: -108.634
Base-Backbone interact. energy: 1.969
local terms energy: -118.370429
where:
bonds (distance) C4'-P energy: -24.024
bonds (distance) P-C4' energy: -22.581
flat angles C4'-P-C4' energy: -22.750
flat angles P-C4'-P energy: -14.898
tors. eta vs tors. theta energy: -34.118
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: 9, replica: 6
=====================================
Write number: 352
Temperature: 1.300000
Total energy: -493.497770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.497770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.002877 (E_RNA)
where:
Base-Base interactions energy: -361.120
where: short stacking energy: -136.766
Base-Backbone interact. energy: -0.003
local terms energy: -132.880402
where:
bonds (distance) C4'-P energy: -19.193
bonds (distance) P-C4' energy: -20.545
flat angles C4'-P-C4' energy: -27.299
flat angles P-C4'-P energy: -22.424
tors. eta vs tors. theta energy: -43.419
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 352
Temperature: 1.350000
Total energy: -464.038187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.038187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.999188 (E_RNA)
where:
Base-Base interactions energy: -332.955
where: short stacking energy: -125.858
Base-Backbone interact. energy: -0.001
local terms energy: -132.043621
where:
bonds (distance) C4'-P energy: -26.756
bonds (distance) P-C4' energy: -23.886
flat angles C4'-P-C4' energy: -24.940
flat angles P-C4'-P energy: -17.764
tors. eta vs tors. theta energy: -38.697
Dist. restrs. and SS energy: 0.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 353
Temperature: 0.900000
Total energy: -545.846564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.846564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.566021 (E_RNA)
where:
Base-Base interactions energy: -389.573
where: short stacking energy: -155.364
Base-Backbone interact. energy: 0.394
local terms energy: -157.387036
where:
bonds (distance) C4'-P energy: -26.831
bonds (distance) P-C4' energy: -32.029
flat angles C4'-P-C4' energy: -29.880
flat angles P-C4'-P energy: -20.120
tors. eta vs tors. theta energy: -48.528
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: 2, replica: 5
=====================================
Write number: 353
Temperature: 0.950000
Total energy: -530.182292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.182292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.360163 (E_RNA)
where:
Base-Base interactions energy: -376.763
where: short stacking energy: -147.433
Base-Backbone interact. energy: -0.001
local terms energy: -157.415246
where:
bonds (distance) C4'-P energy: -21.561
bonds (distance) P-C4' energy: -29.119
flat angles C4'-P-C4' energy: -30.502
flat angles P-C4'-P energy: -27.712
tors. eta vs tors. theta energy: -48.520
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.819 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 353
Temperature: 1.000000
Total energy: -540.006257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.006257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.386665 (E_RNA)
where:
Base-Base interactions energy: -384.677
where: short stacking energy: -156.213
Base-Backbone interact. energy: -0.002
local terms energy: -155.707559
where:
bonds (distance) C4'-P energy: -29.037
bonds (distance) P-C4' energy: -24.511
flat angles C4'-P-C4' energy: -32.067
flat angles P-C4'-P energy: -21.106
tors. eta vs tors. theta energy: -48.986
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 353
Temperature: 1.050000
Total energy: -521.776101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.776101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.371097 (E_RNA)
where:
Base-Base interactions energy: -375.969
where: short stacking energy: -145.409
Base-Backbone interact. energy: -0.002
local terms energy: -146.400703
where:
bonds (distance) C4'-P energy: -24.466
bonds (distance) P-C4' energy: -23.904
flat angles C4'-P-C4' energy: -28.861
flat angles P-C4'-P energy: -23.339
tors. eta vs tors. theta energy: -45.830
Dist. restrs. and SS energy: 0.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 353
Temperature: 1.100000
Total energy: -525.963899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.963899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.454483 (E_RNA)
where:
Base-Base interactions energy: -372.743
where: short stacking energy: -140.044
Base-Backbone interact. energy: -0.007
local terms energy: -153.866665
where:
bonds (distance) C4'-P energy: -27.986
bonds (distance) P-C4' energy: -23.377
flat angles C4'-P-C4' energy: -30.391
flat angles P-C4'-P energy: -23.135
tors. eta vs tors. theta energy: -48.978
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 353
Temperature: 1.150000
Total energy: -512.181014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.181014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.533820 (E_RNA)
where:
Base-Base interactions energy: -360.805
where: short stacking energy: -140.615
Base-Backbone interact. energy: -0.002
local terms energy: -151.727122
where:
bonds (distance) C4'-P energy: -21.472
bonds (distance) P-C4' energy: -26.009
flat angles C4'-P-C4' energy: -31.517
flat angles P-C4'-P energy: -22.562
tors. eta vs tors. theta energy: -50.168
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 353
Temperature: 1.200000
Total energy: -498.926375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.926375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.430055 (E_RNA)
where:
Base-Base interactions energy: -350.916
where: short stacking energy: -135.774
Base-Backbone interact. energy: -0.001
local terms energy: -148.995360
where:
bonds (distance) C4'-P energy: -26.037
bonds (distance) P-C4' energy: -25.091
flat angles C4'-P-C4' energy: -27.900
flat angles P-C4'-P energy: -23.437
tors. eta vs tors. theta energy: -46.531
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 353
Temperature: 1.250000
Total energy: -488.320853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.320853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.107651 (E_RNA)
where:
Base-Base interactions energy: -355.236
where: short stacking energy: -139.748
Base-Backbone interact. energy: -0.130
local terms energy: -134.817795
where:
bonds (distance) C4'-P energy: -16.062
bonds (distance) P-C4' energy: -27.756
flat angles C4'-P-C4' energy: -30.856
flat angles P-C4'-P energy: -14.764
tors. eta vs tors. theta energy: -45.380
Dist. restrs. and SS energy: 0.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.076 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 353
Temperature: 1.300000
Total energy: -419.829185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.829185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.523213 (E_RNA)
where:
Base-Base interactions energy: -314.629
where: short stacking energy: -113.293
Base-Backbone interact. energy: 7.602
local terms energy: -115.495960
where:
bonds (distance) C4'-P energy: -22.000
bonds (distance) P-C4' energy: -21.646
flat angles C4'-P-C4' energy: -17.119
flat angles P-C4'-P energy: -19.880
tors. eta vs tors. theta energy: -34.851
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: 10, replica: 9
=====================================
Write number: 353
Temperature: 1.350000
Total energy: -463.063903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.063903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.165403 (E_RNA)
where:
Base-Base interactions energy: -335.553
where: short stacking energy: -132.917
Base-Backbone interact. energy: -0.005
local terms energy: -128.607780
where:
bonds (distance) C4'-P energy: -21.499
bonds (distance) P-C4' energy: -25.341
flat angles C4'-P-C4' energy: -24.842
flat angles P-C4'-P energy: -14.919
tors. eta vs tors. theta energy: -42.007
Dist. restrs. and SS energy: 1.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 354
Temperature: 0.900000
Total energy: -549.398894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.398894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.824697 (E_RNA)
where:
Base-Base interactions energy: -389.271
where: short stacking energy: -154.174
Base-Backbone interact. energy: -0.001
local terms energy: -160.553387
where:
bonds (distance) C4'-P energy: -27.221
bonds (distance) P-C4' energy: -27.415
flat angles C4'-P-C4' energy: -32.608
flat angles P-C4'-P energy: -25.981
tors. eta vs tors. theta energy: -47.327
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 354
Temperature: 0.950000
Total energy: -539.846757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.846757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.949635 (E_RNA)
where:
Base-Base interactions energy: -386.999
where: short stacking energy: -150.704
Base-Backbone interact. energy: -0.239
local terms energy: -153.116390
where:
bonds (distance) C4'-P energy: -22.508
bonds (distance) P-C4' energy: -26.339
flat angles C4'-P-C4' energy: -32.067
flat angles P-C4'-P energy: -23.086
tors. eta vs tors. theta energy: -49.116
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 354
Temperature: 1.000000
Total energy: -532.037768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.037768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.351431 (E_RNA)
where:
Base-Base interactions energy: -376.737
where: short stacking energy: -149.410
Base-Backbone interact. energy: -0.123
local terms energy: -155.624692
where:
bonds (distance) C4'-P energy: -27.532
bonds (distance) P-C4' energy: -29.936
flat angles C4'-P-C4' energy: -30.167
flat angles P-C4'-P energy: -20.524
tors. eta vs tors. theta energy: -47.465
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 354
Temperature: 1.050000
Total energy: -523.181735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.181735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.638445 (E_RNA)
where:
Base-Base interactions energy: -373.444
where: short stacking energy: -148.466
Base-Backbone interact. energy: -0.002
local terms energy: -150.192185
where:
bonds (distance) C4'-P energy: -22.075
bonds (distance) P-C4' energy: -29.505
flat angles C4'-P-C4' energy: -28.789
flat angles P-C4'-P energy: -21.249
tors. eta vs tors. theta energy: -48.575
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 354
Temperature: 1.100000
Total energy: -524.623071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.623071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.000466 (E_RNA)
where:
Base-Base interactions energy: -368.633
where: short stacking energy: -141.162
Base-Backbone interact. energy: -0.016
local terms energy: -156.352070
where:
bonds (distance) C4'-P energy: -29.928
bonds (distance) P-C4' energy: -23.927
flat angles C4'-P-C4' energy: -33.019
flat angles P-C4'-P energy: -23.254
tors. eta vs tors. theta energy: -46.224
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: 2
=====================================
Write number: 354
Temperature: 1.150000
Total energy: -507.106824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.106824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.728589 (E_RNA)
where:
Base-Base interactions energy: -366.144
where: short stacking energy: -135.858
Base-Backbone interact. energy: -0.415
local terms energy: -141.169523
where:
bonds (distance) C4'-P energy: -21.002
bonds (distance) P-C4' energy: -27.335
flat angles C4'-P-C4' energy: -26.411
flat angles P-C4'-P energy: -21.323
tors. eta vs tors. theta energy: -45.099
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: 3
=====================================
Write number: 354
Temperature: 1.200000
Total energy: -485.226043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.226043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.265584 (E_RNA)
where:
Base-Base interactions energy: -332.506
where: short stacking energy: -132.550
Base-Backbone interact. energy: -0.060
local terms energy: -153.700336
where:
bonds (distance) C4'-P energy: -26.329
bonds (distance) P-C4' energy: -27.770
flat angles C4'-P-C4' energy: -30.597
flat angles P-C4'-P energy: -22.845
tors. eta vs tors. theta energy: -46.159
Dist. restrs. and SS energy: 1.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 354
Temperature: 1.250000
Total energy: -489.277015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.277015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.784782 (E_RNA)
where:
Base-Base interactions energy: -350.801
where: short stacking energy: -134.725
Base-Backbone interact. energy: -0.007
local terms energy: -138.976938
where:
bonds (distance) C4'-P energy: -20.038
bonds (distance) P-C4' energy: -25.723
flat angles C4'-P-C4' energy: -28.967
flat angles P-C4'-P energy: -19.336
tors. eta vs tors. theta energy: -44.913
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: 9, replica: 9
=====================================
Write number: 354
Temperature: 1.300000
Total energy: -465.607803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.607803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.841478 (E_RNA)
where:
Base-Base interactions energy: -340.623
where: short stacking energy: -130.012
Base-Backbone interact. energy: -0.005
local terms energy: -126.844002
where:
bonds (distance) C4'-P energy: -22.880
bonds (distance) P-C4' energy: -17.852
flat angles C4'-P-C4' energy: -26.685
flat angles P-C4'-P energy: -18.260
tors. eta vs tors. theta energy: -41.167
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.630 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 354
Temperature: 1.350000
Total energy: -420.756747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.756747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.991621 (E_RNA)
where:
Base-Base interactions energy: -312.188
where: short stacking energy: -122.084
Base-Backbone interact. energy: -0.158
local terms energy: -112.645058
where:
bonds (distance) C4'-P energy: -14.158
bonds (distance) P-C4' energy: -23.002
flat angles C4'-P-C4' energy: -24.783
flat angles P-C4'-P energy: -15.586
tors. eta vs tors. theta energy: -35.115
Dist. restrs. and SS energy: 4.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 355
Temperature: 0.900000
Total energy: -552.973393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.973393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.301388 (E_RNA)
where:
Base-Base interactions energy: -385.308
where: short stacking energy: -148.570
Base-Backbone interact. energy: -0.130
local terms energy: -168.205856
where:
bonds (distance) C4'-P energy: -28.901
bonds (distance) P-C4' energy: -32.729
flat angles C4'-P-C4' energy: -34.421
flat angles P-C4'-P energy: -24.055
tors. eta vs tors. theta energy: -48.100
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 355
Temperature: 0.950000
Total energy: -556.475461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.475461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.793501 (E_RNA)
where:
Base-Base interactions energy: -390.941
where: short stacking energy: -141.196
Base-Backbone interact. energy: -0.055
local terms energy: -165.798082
where:
bonds (distance) C4'-P energy: -28.605
bonds (distance) P-C4' energy: -30.170
flat angles C4'-P-C4' energy: -33.340
flat angles P-C4'-P energy: -22.079
tors. eta vs tors. theta energy: -51.603
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 355
Temperature: 1.000000
Total energy: -533.790185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.790185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.701527 (E_RNA)
where:
Base-Base interactions energy: -370.994
where: short stacking energy: -148.538
Base-Backbone interact. energy: -0.005
local terms energy: -164.371343
where:
bonds (distance) C4'-P energy: -32.716
bonds (distance) P-C4' energy: -27.460
flat angles C4'-P-C4' energy: -34.399
flat angles P-C4'-P energy: -21.063
tors. eta vs tors. theta energy: -48.733
Dist. restrs. and SS energy: 0.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 355
Temperature: 1.050000
Total energy: -529.058956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.058956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.387191 (E_RNA)
where:
Base-Base interactions energy: -371.562
where: short stacking energy: -155.126
Base-Backbone interact. energy: -0.003
local terms energy: -157.821506
where:
bonds (distance) C4'-P energy: -28.652
bonds (distance) P-C4' energy: -26.003
flat angles C4'-P-C4' energy: -30.640
flat angles P-C4'-P energy: -22.572
tors. eta vs tors. theta energy: -49.954
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 355
Temperature: 1.100000
Total energy: -504.481060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.481060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.852899 (E_RNA)
where:
Base-Base interactions energy: -366.686
where: short stacking energy: -139.653
Base-Backbone interact. energy: -0.045
local terms energy: -139.121815
where:
bonds (distance) C4'-P energy: -19.503
bonds (distance) P-C4' energy: -23.283
flat angles C4'-P-C4' energy: -28.032
flat angles P-C4'-P energy: -22.685
tors. eta vs tors. theta energy: -45.619
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: 6, replica: 2
=====================================
Write number: 355
Temperature: 1.150000
Total energy: -496.624391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.624391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.745586 (E_RNA)
where:
Base-Base interactions energy: -352.347
where: short stacking energy: -139.336
Base-Backbone interact. energy: 0.128
local terms energy: -144.525972
where:
bonds (distance) C4'-P energy: -29.152
bonds (distance) P-C4' energy: -26.969
flat angles C4'-P-C4' energy: -24.292
flat angles P-C4'-P energy: -21.263
tors. eta vs tors. theta energy: -42.850
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 355
Temperature: 1.200000
Total energy: -479.109181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.109181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.658828 (E_RNA)
where:
Base-Base interactions energy: -347.293
where: short stacking energy: -131.482
Base-Backbone interact. energy: 0.541
local terms energy: -133.906510
where:
bonds (distance) C4'-P energy: -24.107
bonds (distance) P-C4' energy: -23.976
flat angles C4'-P-C4' energy: -29.532
flat angles P-C4'-P energy: -11.157
tors. eta vs tors. theta energy: -45.134
Dist. restrs. and SS energy: 1.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 355
Temperature: 1.250000
Total energy: -467.523139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.523139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.918085 (E_RNA)
where:
Base-Base interactions energy: -339.743
where: short stacking energy: -127.408
Base-Backbone interact. energy: -0.003
local terms energy: -128.384563
where:
bonds (distance) C4'-P energy: -16.146
bonds (distance) P-C4' energy: -23.036
flat angles C4'-P-C4' energy: -27.310
flat angles P-C4'-P energy: -18.557
tors. eta vs tors. theta energy: -43.336
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 355
Temperature: 1.300000
Total energy: -473.017236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.017236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.181451 (E_RNA)
where:
Base-Base interactions energy: -339.899
where: short stacking energy: -128.316
Base-Backbone interact. energy: -0.305
local terms energy: -132.977091
where:
bonds (distance) C4'-P energy: -18.522
bonds (distance) P-C4' energy: -22.747
flat angles C4'-P-C4' energy: -29.587
flat angles P-C4'-P energy: -21.157
tors. eta vs tors. theta energy: -40.964
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: 10, replica: 7
=====================================
Write number: 355
Temperature: 1.350000
Total energy: -418.064504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.064504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.629143 (E_RNA)
where:
Base-Base interactions energy: -300.563
where: short stacking energy: -108.641
Base-Backbone interact. energy: 2.423
local terms energy: -121.489365
where:
bonds (distance) C4'-P energy: -25.021
bonds (distance) P-C4' energy: -20.239
flat angles C4'-P-C4' energy: -24.435
flat angles P-C4'-P energy: -21.012
tors. eta vs tors. theta energy: -30.782
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: 1, replica: 5
=====================================
Write number: 356
Temperature: 0.900000
Total energy: -544.859162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.859162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.347759 (E_RNA)
where:
Base-Base interactions energy: -385.840
where: short stacking energy: -150.691
Base-Backbone interact. energy: -0.012
local terms energy: -159.732076
where:
bonds (distance) C4'-P energy: -26.229
bonds (distance) P-C4' energy: -29.038
flat angles C4'-P-C4' energy: -33.643
flat angles P-C4'-P energy: -19.874
tors. eta vs tors. theta energy: -50.946
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 356
Temperature: 0.950000
Total energy: -544.726714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.726714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.975505 (E_RNA)
where:
Base-Base interactions energy: -391.779
where: short stacking energy: -153.343
Base-Backbone interact. energy: -0.004
local terms energy: -153.361004
where:
bonds (distance) C4'-P energy: -22.684
bonds (distance) P-C4' energy: -29.522
flat angles C4'-P-C4' energy: -31.151
flat angles P-C4'-P energy: -21.274
tors. eta vs tors. theta energy: -48.731
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 356
Temperature: 1.000000
Total energy: -534.059262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.059262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.179634 (E_RNA)
where:
Base-Base interactions energy: -377.338
where: short stacking energy: -145.692
Base-Backbone interact. energy: -0.001
local terms energy: -157.077194
where:
bonds (distance) C4'-P energy: -25.478
bonds (distance) P-C4' energy: -29.293
flat angles C4'-P-C4' energy: -28.927
flat angles P-C4'-P energy: -23.461
tors. eta vs tors. theta energy: -49.919
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 356
Temperature: 1.050000
Total energy: -529.444646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.444646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.629927 (E_RNA)
where:
Base-Base interactions energy: -373.392
where: short stacking energy: -150.191
Base-Backbone interact. energy: -0.100
local terms energy: -156.744064
where:
bonds (distance) C4'-P energy: -27.369
bonds (distance) P-C4' energy: -26.391
flat angles C4'-P-C4' energy: -28.833
flat angles P-C4'-P energy: -28.169
tors. eta vs tors. theta energy: -45.982
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 356
Temperature: 1.100000
Total energy: -503.816603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.816603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.326597 (E_RNA)
where:
Base-Base interactions energy: -364.669
where: short stacking energy: -137.017
Base-Backbone interact. energy: -0.030
local terms energy: -139.628059
where:
bonds (distance) C4'-P energy: -19.469
bonds (distance) P-C4' energy: -29.568
flat angles C4'-P-C4' energy: -28.819
flat angles P-C4'-P energy: -14.202
tors. eta vs tors. theta energy: -47.570
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 356
Temperature: 1.150000
Total energy: -514.396151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.396151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.737844 (E_RNA)
where:
Base-Base interactions energy: -371.057
where: short stacking energy: -146.744
Base-Backbone interact. energy: -0.008
local terms energy: -143.673420
where:
bonds (distance) C4'-P energy: -20.636
bonds (distance) P-C4' energy: -24.282
flat angles C4'-P-C4' energy: -25.987
flat angles P-C4'-P energy: -23.287
tors. eta vs tors. theta energy: -49.481
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 356
Temperature: 1.200000
Total energy: -478.492939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.492939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.768570 (E_RNA)
where:
Base-Base interactions energy: -340.572
where: short stacking energy: -127.894
Base-Backbone interact. energy: -0.167
local terms energy: -140.120590
where:
bonds (distance) C4'-P energy: -25.845
bonds (distance) P-C4' energy: -22.861
flat angles C4'-P-C4' energy: -28.413
flat angles P-C4'-P energy: -19.499
tors. eta vs tors. theta energy: -43.503
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.091 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 356
Temperature: 1.250000
Total energy: -473.110261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.110261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.144990 (E_RNA)
where:
Base-Base interactions energy: -336.591
where: short stacking energy: -129.939
Base-Backbone interact. energy: 0.021
local terms energy: -137.574662
where:
bonds (distance) C4'-P energy: -23.563
bonds (distance) P-C4' energy: -28.230
flat angles C4'-P-C4' energy: -24.982
flat angles P-C4'-P energy: -18.751
tors. eta vs tors. theta energy: -42.048
Dist. restrs. and SS energy: 1.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 356
Temperature: 1.300000
Total energy: -493.688212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.688212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.061326 (E_RNA)
where:
Base-Base interactions energy: -350.153
where: short stacking energy: -135.059
Base-Backbone interact. energy: -0.002
local terms energy: -144.612394
where:
bonds (distance) C4'-P energy: -30.725
bonds (distance) P-C4' energy: -22.178
flat angles C4'-P-C4' energy: -28.351
flat angles P-C4'-P energy: -15.863
tors. eta vs tors. theta energy: -47.494
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 356
Temperature: 1.350000
Total energy: -396.924916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.924916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.419368 (E_RNA)
where:
Base-Base interactions energy: -279.361
where: short stacking energy: -102.522
Base-Backbone interact. energy: 0.520
local terms energy: -122.578914
where:
bonds (distance) C4'-P energy: -25.026
bonds (distance) P-C4' energy: -30.886
flat angles C4'-P-C4' energy: -27.755
flat angles P-C4'-P energy: -12.827
tors. eta vs tors. theta energy: -26.085
Dist. restrs. and SS energy: 4.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 357
Temperature: 0.900000
Total energy: -545.092650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.092650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.519050 (E_RNA)
where:
Base-Base interactions energy: -386.259
where: short stacking energy: -149.278
Base-Backbone interact. energy: -0.000
local terms energy: -161.751918
where:
bonds (distance) C4'-P energy: -27.836
bonds (distance) P-C4' energy: -25.762
flat angles C4'-P-C4' energy: -32.414
flat angles P-C4'-P energy: -27.541
tors. eta vs tors. theta energy: -48.200
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.492 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 357
Temperature: 0.950000
Total energy: -538.453159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.453159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.625596 (E_RNA)
where:
Base-Base interactions energy: -387.518
where: short stacking energy: -148.890
Base-Backbone interact. energy: -0.008
local terms energy: -151.099719
where:
bonds (distance) C4'-P energy: -23.141
bonds (distance) P-C4' energy: -25.256
flat angles C4'-P-C4' energy: -31.410
flat angles P-C4'-P energy: -23.958
tors. eta vs tors. theta energy: -47.335
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 357
Temperature: 1.000000
Total energy: -543.652195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.652195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.899327 (E_RNA)
where:
Base-Base interactions energy: -375.753
where: short stacking energy: -149.239
Base-Backbone interact. energy: -0.089
local terms energy: -168.057547
where:
bonds (distance) C4'-P energy: -32.661
bonds (distance) P-C4' energy: -31.568
flat angles C4'-P-C4' energy: -31.506
flat angles P-C4'-P energy: -23.737
tors. eta vs tors. theta energy: -48.585
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 357
Temperature: 1.050000
Total energy: -517.376768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.376768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.623829 (E_RNA)
where:
Base-Base interactions energy: -366.286
where: short stacking energy: -140.923
Base-Backbone interact. energy: -0.180
local terms energy: -151.341379
where:
bonds (distance) C4'-P energy: -23.606
bonds (distance) P-C4' energy: -26.416
flat angles C4'-P-C4' energy: -35.097
flat angles P-C4'-P energy: -23.126
tors. eta vs tors. theta energy: -43.097
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 357
Temperature: 1.100000
Total energy: -513.992311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.992311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.293046 (E_RNA)
where:
Base-Base interactions energy: -370.491
where: short stacking energy: -143.631
Base-Backbone interact. energy: -0.005
local terms energy: -145.885820
where:
bonds (distance) C4'-P energy: -26.179
bonds (distance) P-C4' energy: -26.495
flat angles C4'-P-C4' energy: -27.745
flat angles P-C4'-P energy: -20.936
tors. eta vs tors. theta energy: -44.530
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.090 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 357
Temperature: 1.150000
Total energy: -508.590124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.590124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.060313 (E_RNA)
where:
Base-Base interactions energy: -366.346
where: short stacking energy: -142.102
Base-Backbone interact. energy: -0.069
local terms energy: -142.645345
where:
bonds (distance) C4'-P energy: -18.376
bonds (distance) P-C4' energy: -26.789
flat angles C4'-P-C4' energy: -26.388
flat angles P-C4'-P energy: -24.143
tors. eta vs tors. theta energy: -46.948
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: 7, replica: 9
=====================================
Write number: 357
Temperature: 1.200000
Total energy: -479.149029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.149029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.744518 (E_RNA)
where:
Base-Base interactions energy: -336.599
where: short stacking energy: -129.200
Base-Backbone interact. energy: -0.111
local terms energy: -143.034838
where:
bonds (distance) C4'-P energy: -22.775
bonds (distance) P-C4' energy: -26.759
flat angles C4'-P-C4' energy: -31.340
flat angles P-C4'-P energy: -18.590
tors. eta vs tors. theta energy: -43.571
Dist. restrs. and SS energy: 0.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 357
Temperature: 1.250000
Total energy: -488.625940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.625940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.052289 (E_RNA)
where:
Base-Base interactions energy: -345.906
where: short stacking energy: -134.828
Base-Backbone interact. energy: 1.511
local terms energy: -144.657575
where:
bonds (distance) C4'-P energy: -19.634
bonds (distance) P-C4' energy: -29.790
flat angles C4'-P-C4' energy: -30.324
flat angles P-C4'-P energy: -17.908
tors. eta vs tors. theta energy: -47.001
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 357
Temperature: 1.300000
Total energy: -489.155176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.155176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.317626 (E_RNA)
where:
Base-Base interactions energy: -354.693
where: short stacking energy: -132.588
Base-Backbone interact. energy: -0.002
local terms energy: -134.622672
where:
bonds (distance) C4'-P energy: -25.121
bonds (distance) P-C4' energy: -19.431
flat angles C4'-P-C4' energy: -28.936
flat angles P-C4'-P energy: -18.147
tors. eta vs tors. theta energy: -42.988
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 357
Temperature: 1.350000
Total energy: -394.764348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.764348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.156310 (E_RNA)
where:
Base-Base interactions energy: -281.439
where: short stacking energy: -103.781
Base-Backbone interact. energy: -0.395
local terms energy: -115.321771
where:
bonds (distance) C4'-P energy: -22.691
bonds (distance) P-C4' energy: -25.057
flat angles C4'-P-C4' energy: -17.778
flat angles P-C4'-P energy: -20.109
tors. eta vs tors. theta energy: -29.686
Dist. restrs. and SS energy: 2.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 358
Temperature: 0.900000
Total energy: -556.840415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.840415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.345365 (E_RNA)
where:
Base-Base interactions energy: -394.068
where: short stacking energy: -157.396
Base-Backbone interact. energy: -0.001
local terms energy: -166.739914
where:
bonds (distance) C4'-P energy: -25.498
bonds (distance) P-C4' energy: -34.501
flat angles C4'-P-C4' energy: -34.123
flat angles P-C4'-P energy: -23.639
tors. eta vs tors. theta energy: -48.978
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.463 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 358
Temperature: 0.950000
Total energy: -535.600608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.600608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.105796 (E_RNA)
where:
Base-Base interactions energy: -383.050
where: short stacking energy: -146.839
Base-Backbone interact. energy: -0.003
local terms energy: -153.052591
where:
bonds (distance) C4'-P energy: -23.836
bonds (distance) P-C4' energy: -26.525
flat angles C4'-P-C4' energy: -30.927
flat angles P-C4'-P energy: -23.214
tors. eta vs tors. theta energy: -48.551
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 358
Temperature: 1.000000
Total energy: -533.303022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.303022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.036129 (E_RNA)
where:
Base-Base interactions energy: -382.168
where: short stacking energy: -147.628
Base-Backbone interact. energy: 0.263
local terms energy: -152.131549
where:
bonds (distance) C4'-P energy: -29.877
bonds (distance) P-C4' energy: -26.707
flat angles C4'-P-C4' energy: -29.918
flat angles P-C4'-P energy: -18.447
tors. eta vs tors. theta energy: -47.182
Dist. restrs. and SS energy: 0.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 358
Temperature: 1.050000
Total energy: -525.774151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.774151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.059397 (E_RNA)
where:
Base-Base interactions energy: -373.472
where: short stacking energy: -147.616
Base-Backbone interact. energy: -0.003
local terms energy: -152.584368
where:
bonds (distance) C4'-P energy: -26.980
bonds (distance) P-C4' energy: -26.896
flat angles C4'-P-C4' energy: -33.320
flat angles P-C4'-P energy: -19.070
tors. eta vs tors. theta energy: -46.319
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 358
Temperature: 1.100000
Total energy: -510.696175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.696175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.894432 (E_RNA)
where:
Base-Base interactions energy: -358.759
where: short stacking energy: -140.727
Base-Backbone interact. energy: -0.074
local terms energy: -152.061734
where:
bonds (distance) C4'-P energy: -27.143
bonds (distance) P-C4' energy: -19.797
flat angles C4'-P-C4' energy: -31.302
flat angles P-C4'-P energy: -27.397
tors. eta vs tors. theta energy: -46.423
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: 2
=====================================
Write number: 358
Temperature: 1.150000
Total energy: -505.016050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.016050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.648913 (E_RNA)
where:
Base-Base interactions energy: -365.154
where: short stacking energy: -141.643
Base-Backbone interact. energy: -0.102
local terms energy: -140.392193
where:
bonds (distance) C4'-P energy: -24.218
bonds (distance) P-C4' energy: -21.693
flat angles C4'-P-C4' energy: -28.682
flat angles P-C4'-P energy: -20.904
tors. eta vs tors. theta energy: -44.895
Dist. restrs. and SS energy: 0.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 358
Temperature: 1.200000
Total energy: -496.851627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.851627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.289571 (E_RNA)
where:
Base-Base interactions energy: -353.816
where: short stacking energy: -131.959
Base-Backbone interact. energy: -0.028
local terms energy: -143.445235
where:
bonds (distance) C4'-P energy: -20.024
bonds (distance) P-C4' energy: -31.229
flat angles C4'-P-C4' energy: -29.605
flat angles P-C4'-P energy: -20.654
tors. eta vs tors. theta energy: -41.934
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: 8, replica: 9
=====================================
Write number: 358
Temperature: 1.250000
Total energy: -480.974166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.974166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.975036 (E_RNA)
where:
Base-Base interactions energy: -347.783
where: short stacking energy: -133.824
Base-Backbone interact. energy: -0.040
local terms energy: -135.530286
where:
bonds (distance) C4'-P energy: -25.341
bonds (distance) P-C4' energy: -18.474
flat angles C4'-P-C4' energy: -27.637
flat angles P-C4'-P energy: -19.544
tors. eta vs tors. theta energy: -44.534
Dist. restrs. and SS energy: 2.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 358
Temperature: 1.300000
Total energy: -484.215442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.215442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.063707 (E_RNA)
where:
Base-Base interactions energy: -343.170
where: short stacking energy: -127.905
Base-Backbone interact. energy: -0.123
local terms energy: -143.083074
where:
bonds (distance) C4'-P energy: -29.003
bonds (distance) P-C4' energy: -21.134
flat angles C4'-P-C4' energy: -29.557
flat angles P-C4'-P energy: -18.572
tors. eta vs tors. theta energy: -44.817
Dist. restrs. and SS energy: 0.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.313 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 358
Temperature: 1.350000
Total energy: -387.777646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.777646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.880202 (E_RNA)
where:
Base-Base interactions energy: -296.250
where: short stacking energy: -105.033
Base-Backbone interact. energy: 1.713
local terms energy: -95.342653
where:
bonds (distance) C4'-P energy: -15.728
bonds (distance) P-C4' energy: -11.604
flat angles C4'-P-C4' energy: -27.221
flat angles P-C4'-P energy: -12.444
tors. eta vs tors. theta energy: -28.346
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: 5
=====================================
Write number: 359
Temperature: 0.900000
Total energy: -549.541613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.541613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.866767 (E_RNA)
where:
Base-Base interactions energy: -386.498
where: short stacking energy: -155.204
Base-Backbone interact. energy: -0.000
local terms energy: -163.368029
where:
bonds (distance) C4'-P energy: -25.749
bonds (distance) P-C4' energy: -31.046
flat angles C4'-P-C4' energy: -32.160
flat angles P-C4'-P energy: -23.563
tors. eta vs tors. theta energy: -50.850
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: 2, replica: 4
=====================================
Write number: 359
Temperature: 0.950000
Total energy: -534.765305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.765305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.190903 (E_RNA)
where:
Base-Base interactions energy: -380.092
where: short stacking energy: -151.669
Base-Backbone interact. energy: -0.008
local terms energy: -156.295437
where:
bonds (distance) C4'-P energy: -26.893
bonds (distance) P-C4' energy: -25.460
flat angles C4'-P-C4' energy: -29.397
flat angles P-C4'-P energy: -27.597
tors. eta vs tors. theta energy: -46.948
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.205 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 359
Temperature: 1.000000
Total energy: -537.379041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.379041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.593232 (E_RNA)
where:
Base-Base interactions energy: -376.679
where: short stacking energy: -149.232
Base-Backbone interact. energy: -0.157
local terms energy: -160.757511
where:
bonds (distance) C4'-P energy: -32.135
bonds (distance) P-C4' energy: -28.710
flat angles C4'-P-C4' energy: -24.466
flat angles P-C4'-P energy: -25.899
tors. eta vs tors. theta energy: -49.547
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 359
Temperature: 1.050000
Total energy: -524.270101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.270101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.512245 (E_RNA)
where:
Base-Base interactions energy: -375.269
where: short stacking energy: -144.326
Base-Backbone interact. energy: -0.042
local terms energy: -149.426920
where:
bonds (distance) C4'-P energy: -27.625
bonds (distance) P-C4' energy: -27.720
flat angles C4'-P-C4' energy: -29.070
flat angles P-C4'-P energy: -20.380
tors. eta vs tors. theta energy: -44.632
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 359
Temperature: 1.100000
Total energy: -507.763095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.763095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.996460 (E_RNA)
where:
Base-Base interactions energy: -364.424
where: short stacking energy: -142.615
Base-Backbone interact. energy: -0.004
local terms energy: -145.075966
where:
bonds (distance) C4'-P energy: -23.817
bonds (distance) P-C4' energy: -28.076
flat angles C4'-P-C4' energy: -30.961
flat angles P-C4'-P energy: -17.179
tors. eta vs tors. theta energy: -45.043
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.507 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 359
Temperature: 1.150000
Total energy: -509.224890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.224890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.393466 (E_RNA)
where:
Base-Base interactions energy: -364.899
where: short stacking energy: -136.182
Base-Backbone interact. energy: -0.007
local terms energy: -146.768564
where:
bonds (distance) C4'-P energy: -28.175
bonds (distance) P-C4' energy: -25.801
flat angles C4'-P-C4' energy: -28.067
flat angles P-C4'-P energy: -19.875
tors. eta vs tors. theta energy: -44.851
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.281 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 359
Temperature: 1.200000
Total energy: -488.818221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.818221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.371976 (E_RNA)
where:
Base-Base interactions energy: -358.581
where: short stacking energy: -140.241
Base-Backbone interact. energy: -0.013
local terms energy: -130.777581
where:
bonds (distance) C4'-P energy: -20.647
bonds (distance) P-C4' energy: -10.413
flat angles C4'-P-C4' energy: -33.788
flat angles P-C4'-P energy: -20.678
tors. eta vs tors. theta energy: -45.252
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: 9
=====================================
Write number: 359
Temperature: 1.250000
Total energy: -480.390008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.390008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.857193 (E_RNA)
where:
Base-Base interactions energy: -346.490
where: short stacking energy: -134.275
Base-Backbone interact. energy: -0.043
local terms energy: -134.323915
where:
bonds (distance) C4'-P energy: -17.724
bonds (distance) P-C4' energy: -21.260
flat angles C4'-P-C4' energy: -27.965
flat angles P-C4'-P energy: -22.909
tors. eta vs tors. theta energy: -44.466
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 359
Temperature: 1.300000
Total energy: -485.119250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.119250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.394355 (E_RNA)
where:
Base-Base interactions energy: -359.910
where: short stacking energy: -132.121
Base-Backbone interact. energy: -0.019
local terms energy: -125.465643
where:
bonds (distance) C4'-P energy: -12.328
bonds (distance) P-C4' energy: -16.002
flat angles C4'-P-C4' energy: -31.986
flat angles P-C4'-P energy: -22.860
tors. eta vs tors. theta energy: -42.289
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 359
Temperature: 1.350000
Total energy: -408.944009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.944009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.239583 (E_RNA)
where:
Base-Base interactions energy: -294.193
where: short stacking energy: -104.186
Base-Backbone interact. energy: -0.774
local terms energy: -115.272883
where:
bonds (distance) C4'-P energy: -21.020
bonds (distance) P-C4' energy: -24.365
flat angles C4'-P-C4' energy: -28.480
flat angles P-C4'-P energy: -11.313
tors. eta vs tors. theta energy: -30.094
Dist. restrs. and SS energy: 1.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 360
Temperature: 0.900000
Total energy: -549.675698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.675698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.718225 (E_RNA)
where:
Base-Base interactions energy: -387.740
where: short stacking energy: -156.228
Base-Backbone interact. energy: -0.159
local terms energy: -162.819396
where:
bonds (distance) C4'-P energy: -26.445
bonds (distance) P-C4' energy: -25.936
flat angles C4'-P-C4' energy: -34.513
flat angles P-C4'-P energy: -24.450
tors. eta vs tors. theta energy: -51.476
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: 5
=====================================
Write number: 360
Temperature: 0.950000
Total energy: -539.234540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.234540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.858855 (E_RNA)
where:
Base-Base interactions energy: -384.676
where: short stacking energy: -148.047
Base-Backbone interact. energy: -0.394
local terms energy: -154.788148
where:
bonds (distance) C4'-P energy: -25.825
bonds (distance) P-C4' energy: -30.098
flat angles C4'-P-C4' energy: -28.118
flat angles P-C4'-P energy: -22.433
tors. eta vs tors. theta energy: -48.315
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: 3, replica: 10
=====================================
Write number: 360
Temperature: 1.000000
Total energy: -530.407125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.407125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.533657 (E_RNA)
where:
Base-Base interactions energy: -379.138
where: short stacking energy: -148.128
Base-Backbone interact. energy: -0.003
local terms energy: -151.392048
where:
bonds (distance) C4'-P energy: -25.286
bonds (distance) P-C4' energy: -25.707
flat angles C4'-P-C4' energy: -30.635
flat angles P-C4'-P energy: -21.880
tors. eta vs tors. theta energy: -47.884
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 360
Temperature: 1.050000
Total energy: -530.388177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.388177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.803087 (E_RNA)
where:
Base-Base interactions energy: -378.956
where: short stacking energy: -150.030
Base-Backbone interact. energy: -0.005
local terms energy: -151.842143
where:
bonds (distance) C4'-P energy: -24.806
bonds (distance) P-C4' energy: -23.060
flat angles C4'-P-C4' energy: -32.799
flat angles P-C4'-P energy: -23.717
tors. eta vs tors. theta energy: -47.459
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 360
Temperature: 1.100000
Total energy: -509.639889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.639889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.367381 (E_RNA)
where:
Base-Base interactions energy: -364.462
where: short stacking energy: -142.083
Base-Backbone interact. energy: -0.036
local terms energy: -145.870088
where:
bonds (distance) C4'-P energy: -25.960
bonds (distance) P-C4' energy: -27.849
flat angles C4'-P-C4' energy: -28.439
flat angles P-C4'-P energy: -19.264
tors. eta vs tors. theta energy: -44.358
Dist. restrs. and SS energy: 0.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 360
Temperature: 1.150000
Total energy: -507.570451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.570451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.994928 (E_RNA)
where:
Base-Base interactions energy: -372.563
where: short stacking energy: -143.211
Base-Backbone interact. energy: -0.011
local terms energy: -136.420273
where:
bonds (distance) C4'-P energy: -24.756
bonds (distance) P-C4' energy: -25.715
flat angles C4'-P-C4' energy: -22.063
flat angles P-C4'-P energy: -21.590
tors. eta vs tors. theta energy: -42.296
Dist. restrs. and SS energy: 1.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 360
Temperature: 1.200000
Total energy: -499.682011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.682011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.171589 (E_RNA)
where:
Base-Base interactions energy: -364.323
where: short stacking energy: -130.777
Base-Backbone interact. energy: -0.179
local terms energy: -135.669507
where:
bonds (distance) C4'-P energy: -25.318
bonds (distance) P-C4' energy: -19.550
flat angles C4'-P-C4' energy: -28.693
flat angles P-C4'-P energy: -19.710
tors. eta vs tors. theta energy: -42.398
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: 2
=====================================
Write number: 360
Temperature: 1.250000
Total energy: -488.755323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.755323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.368314 (E_RNA)
where:
Base-Base interactions energy: -346.864
where: short stacking energy: -130.156
Base-Backbone interact. energy: -0.855
local terms energy: -142.611469
where:
bonds (distance) C4'-P energy: -25.114
bonds (distance) P-C4' energy: -22.197
flat angles C4'-P-C4' energy: -30.981
flat angles P-C4'-P energy: -19.612
tors. eta vs tors. theta energy: -44.707
Dist. restrs. and SS energy: 0.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 360
Temperature: 1.300000
Total energy: -471.455676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.455676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.050497 (E_RNA)
where:
Base-Base interactions energy: -339.756
where: short stacking energy: -129.413
Base-Backbone interact. energy: -0.073
local terms energy: -132.661908
where:
bonds (distance) C4'-P energy: -21.213
bonds (distance) P-C4' energy: -27.538
flat angles C4'-P-C4' energy: -26.168
flat angles P-C4'-P energy: -14.580
tors. eta vs tors. theta energy: -43.162
Dist. restrs. and SS energy: 0.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 360
Temperature: 1.350000
Total energy: -412.340002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.340002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.713623 (E_RNA)
where:
Base-Base interactions energy: -312.478
where: short stacking energy: -119.002
Base-Backbone interact. energy: 0.562
local terms energy: -105.797131
where:
bonds (distance) C4'-P energy: -13.552
bonds (distance) P-C4' energy: -16.463
flat angles C4'-P-C4' energy: -23.370
flat angles P-C4'-P energy: -19.287
tors. eta vs tors. theta energy: -33.125
Dist. restrs. and SS energy: 5.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 361
Temperature: 0.900000
Total energy: -554.837136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.837136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.124782 (E_RNA)
where:
Base-Base interactions energy: -391.860
where: short stacking energy: -154.054
Base-Backbone interact. energy: -0.020
local terms energy: -163.244651
where:
bonds (distance) C4'-P energy: -27.904
bonds (distance) P-C4' energy: -29.055
flat angles C4'-P-C4' energy: -31.948
flat angles P-C4'-P energy: -24.621
tors. eta vs tors. theta energy: -49.717
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 361
Temperature: 0.950000
Total energy: -542.119997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.119997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.226925 (E_RNA)
where:
Base-Base interactions energy: -384.471
where: short stacking energy: -154.196
Base-Backbone interact. energy: -0.001
local terms energy: -157.754720
where:
bonds (distance) C4'-P energy: -26.994
bonds (distance) P-C4' energy: -28.880
flat angles C4'-P-C4' energy: -27.636
flat angles P-C4'-P energy: -24.469
tors. eta vs tors. theta energy: -49.775
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 361
Temperature: 1.000000
Total energy: -536.155427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.155427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.590857 (E_RNA)
where:
Base-Base interactions energy: -370.498
where: short stacking energy: -143.515
Base-Backbone interact. energy: -0.004
local terms energy: -166.089221
where:
bonds (distance) C4'-P energy: -33.281
bonds (distance) P-C4' energy: -33.011
flat angles C4'-P-C4' energy: -28.338
flat angles P-C4'-P energy: -25.462
tors. eta vs tors. theta energy: -45.998
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 361
Temperature: 1.050000
Total energy: -522.071361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.071361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.095361 (E_RNA)
where:
Base-Base interactions energy: -376.502
where: short stacking energy: -142.922
Base-Backbone interact. energy: -0.002
local terms energy: -146.591842
where:
bonds (distance) C4'-P energy: -21.388
bonds (distance) P-C4' energy: -27.120
flat angles C4'-P-C4' energy: -28.436
flat angles P-C4'-P energy: -19.870
tors. eta vs tors. theta energy: -49.778
Dist. restrs. and SS energy: 1.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 361
Temperature: 1.100000
Total energy: -523.712315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.712315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.081542 (E_RNA)
where:
Base-Base interactions energy: -370.848
where: short stacking energy: -147.643
Base-Backbone interact. energy: -0.825
local terms energy: -152.408066
where:
bonds (distance) C4'-P energy: -26.756
bonds (distance) P-C4' energy: -28.223
flat angles C4'-P-C4' energy: -30.578
flat angles P-C4'-P energy: -23.179
tors. eta vs tors. theta energy: -43.673
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 361
Temperature: 1.150000
Total energy: -500.356423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.356423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.185749 (E_RNA)
where:
Base-Base interactions energy: -370.352
where: short stacking energy: -141.843
Base-Backbone interact. energy: -0.005
local terms energy: -131.793577
where:
bonds (distance) C4'-P energy: -17.960
bonds (distance) P-C4' energy: -27.771
flat angles C4'-P-C4' energy: -19.211
flat angles P-C4'-P energy: -19.036
tors. eta vs tors. theta energy: -47.816
Dist. restrs. and SS energy: 0.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 361
Temperature: 1.200000
Total energy: -504.051181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.051181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.197877 (E_RNA)
where:
Base-Base interactions energy: -375.679
where: short stacking energy: -144.731
Base-Backbone interact. energy: -0.006
local terms energy: -129.292436
where:
bonds (distance) C4'-P energy: -16.740
bonds (distance) P-C4' energy: -19.601
flat angles C4'-P-C4' energy: -29.266
flat angles P-C4'-P energy: -20.111
tors. eta vs tors. theta energy: -43.575
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 361
Temperature: 1.250000
Total energy: -504.608724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.608724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.113966 (E_RNA)
where:
Base-Base interactions energy: -355.174
where: short stacking energy: -136.281
Base-Backbone interact. energy: -0.035
local terms energy: -149.904504
where:
bonds (distance) C4'-P energy: -27.150
bonds (distance) P-C4' energy: -28.445
flat angles C4'-P-C4' energy: -30.432
flat angles P-C4'-P energy: -18.066
tors. eta vs tors. theta energy: -45.811
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 361
Temperature: 1.300000
Total energy: -482.332896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.332896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.887833 (E_RNA)
where:
Base-Base interactions energy: -354.714
where: short stacking energy: -141.564
Base-Backbone interact. energy: -0.472
local terms energy: -127.701084
where:
bonds (distance) C4'-P energy: -19.940
bonds (distance) P-C4' energy: -18.968
flat angles C4'-P-C4' energy: -27.275
flat angles P-C4'-P energy: -17.057
tors. eta vs tors. theta energy: -44.461
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: 10, replica: 7
=====================================
Write number: 361
Temperature: 1.350000
Total energy: -411.020070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.020070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.775367 (E_RNA)
where:
Base-Base interactions energy: -293.177
where: short stacking energy: -110.918
Base-Backbone interact. energy: 0.716
local terms energy: -126.314496
where:
bonds (distance) C4'-P energy: -22.682
bonds (distance) P-C4' energy: -25.092
flat angles C4'-P-C4' energy: -30.112
flat angles P-C4'-P energy: -20.461
tors. eta vs tors. theta energy: -27.967
Dist. restrs. and SS energy: 7.755 (S_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: -550.759641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.759641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.046911 (E_RNA)
where:
Base-Base interactions energy: -393.177
where: short stacking energy: -153.189
Base-Backbone interact. energy: -0.292
local terms energy: -157.578735
where:
bonds (distance) C4'-P energy: -28.488
bonds (distance) P-C4' energy: -22.557
flat angles C4'-P-C4' energy: -33.441
flat angles P-C4'-P energy: -21.322
tors. eta vs tors. theta energy: -51.770
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 362
Temperature: 0.950000
Total energy: -540.868824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.868824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.982724 (E_RNA)
where:
Base-Base interactions energy: -385.240
where: short stacking energy: -151.159
Base-Backbone interact. energy: -0.004
local terms energy: -156.032280
where:
bonds (distance) C4'-P energy: -21.744
bonds (distance) P-C4' energy: -29.161
flat angles C4'-P-C4' energy: -32.144
flat angles P-C4'-P energy: -22.242
tors. eta vs tors. theta energy: -50.742
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 362
Temperature: 1.000000
Total energy: -536.675409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.675409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.844603 (E_RNA)
where:
Base-Base interactions energy: -382.474
where: short stacking energy: -145.907
Base-Backbone interact. energy: -0.002
local terms energy: -154.368609
where:
bonds (distance) C4'-P energy: -25.349
bonds (distance) P-C4' energy: -26.956
flat angles C4'-P-C4' energy: -30.107
flat angles P-C4'-P energy: -23.807
tors. eta vs tors. theta energy: -48.149
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 362
Temperature: 1.050000
Total energy: -532.257887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.257887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.597777 (E_RNA)
where:
Base-Base interactions energy: -380.932
where: short stacking energy: -151.737
Base-Backbone interact. energy: -0.608
local terms energy: -151.058076
where:
bonds (distance) C4'-P energy: -24.797
bonds (distance) P-C4' energy: -27.345
flat angles C4'-P-C4' energy: -28.539
flat angles P-C4'-P energy: -21.783
tors. eta vs tors. theta energy: -48.593
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 362
Temperature: 1.100000
Total energy: -512.965215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.965215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.159263 (E_RNA)
where:
Base-Base interactions energy: -367.731
where: short stacking energy: -142.106
Base-Backbone interact. energy: -0.004
local terms energy: -147.017121
where:
bonds (distance) C4'-P energy: -24.252
bonds (distance) P-C4' energy: -20.683
flat angles C4'-P-C4' energy: -33.780
flat angles P-C4'-P energy: -19.246
tors. eta vs tors. theta energy: -49.056
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.593 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 362
Temperature: 1.150000
Total energy: -492.424128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.424128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.751631 (E_RNA)
where:
Base-Base interactions energy: -355.442
where: short stacking energy: -137.854
Base-Backbone interact. energy: -0.034
local terms energy: -137.275744
where:
bonds (distance) C4'-P energy: -14.092
bonds (distance) P-C4' energy: -31.425
flat angles C4'-P-C4' energy: -26.879
flat angles P-C4'-P energy: -21.724
tors. eta vs tors. theta energy: -43.156
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 362
Temperature: 1.200000
Total energy: -496.154067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.154067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.517751 (E_RNA)
where:
Base-Base interactions energy: -359.894
where: short stacking energy: -133.195
Base-Backbone interact. energy: -0.093
local terms energy: -136.530450
where:
bonds (distance) C4'-P energy: -11.807
bonds (distance) P-C4' energy: -25.226
flat angles C4'-P-C4' energy: -29.256
flat angles P-C4'-P energy: -22.767
tors. eta vs tors. theta energy: -47.475
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: 8, replica: 1
=====================================
Write number: 362
Temperature: 1.250000
Total energy: -506.989627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.989627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.571405 (E_RNA)
where:
Base-Base interactions energy: -367.730
where: short stacking energy: -138.828
Base-Backbone interact. energy: -0.053
local terms energy: -139.788620
where:
bonds (distance) C4'-P energy: -21.012
bonds (distance) P-C4' energy: -26.367
flat angles C4'-P-C4' energy: -30.014
flat angles P-C4'-P energy: -15.188
tors. eta vs tors. theta energy: -47.208
Dist. restrs. and SS energy: 0.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 362
Temperature: 1.300000
Total energy: -481.330406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.330406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.656556 (E_RNA)
where:
Base-Base interactions energy: -356.949
where: short stacking energy: -136.061
Base-Backbone interact. energy: -0.033
local terms energy: -124.674362
where:
bonds (distance) C4'-P energy: -11.157
bonds (distance) P-C4' energy: -24.733
flat angles C4'-P-C4' energy: -26.810
flat angles P-C4'-P energy: -19.838
tors. eta vs tors. theta energy: -42.136
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 362
Temperature: 1.350000
Total energy: -415.548300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.548300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.916119 (E_RNA)
where:
Base-Base interactions energy: -295.662
where: short stacking energy: -103.561
Base-Backbone interact. energy: -1.579
local terms energy: -121.675572
where:
bonds (distance) C4'-P energy: -28.251
bonds (distance) P-C4' energy: -18.743
flat angles C4'-P-C4' energy: -25.847
flat angles P-C4'-P energy: -21.235
tors. eta vs tors. theta energy: -27.600
Dist. restrs. and SS energy: 3.368 (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: 4
=====================================
Write number: 363
Temperature: 0.900000
Total energy: -548.521152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.521152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.883093 (E_RNA)
where:
Base-Base interactions energy: -385.483
where: short stacking energy: -154.977
Base-Backbone interact. energy: -0.003
local terms energy: -163.396336
where:
bonds (distance) C4'-P energy: -26.554
bonds (distance) P-C4' energy: -28.066
flat angles C4'-P-C4' energy: -34.957
flat angles P-C4'-P energy: -22.777
tors. eta vs tors. theta energy: -51.041
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 363
Temperature: 0.950000
Total energy: -541.901788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.901788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.867828 (E_RNA)
where:
Base-Base interactions energy: -391.594
where: short stacking energy: -153.040
Base-Backbone interact. energy: -0.000
local terms energy: -152.504926
where:
bonds (distance) C4'-P energy: -20.083
bonds (distance) P-C4' energy: -29.091
flat angles C4'-P-C4' energy: -32.702
flat angles P-C4'-P energy: -19.508
tors. eta vs tors. theta energy: -51.121
Dist. restrs. and SS energy: 1.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 363
Temperature: 1.000000
Total energy: -538.329615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.329615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.510889 (E_RNA)
where:
Base-Base interactions energy: -381.551
where: short stacking energy: -150.504
Base-Backbone interact. energy: -0.001
local terms energy: -156.958798
where:
bonds (distance) C4'-P energy: -23.569
bonds (distance) P-C4' energy: -28.204
flat angles C4'-P-C4' energy: -31.484
flat angles P-C4'-P energy: -24.359
tors. eta vs tors. theta energy: -49.344
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 363
Temperature: 1.050000
Total energy: -530.488104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.488104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.279504 (E_RNA)
where:
Base-Base interactions energy: -375.958
where: short stacking energy: -149.182
Base-Backbone interact. energy: -0.007
local terms energy: -155.314577
where:
bonds (distance) C4'-P energy: -24.219
bonds (distance) P-C4' energy: -21.829
flat angles C4'-P-C4' energy: -31.755
flat angles P-C4'-P energy: -25.585
tors. eta vs tors. theta energy: -51.927
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: 10
=====================================
Write number: 363
Temperature: 1.100000
Total energy: -498.023737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.023737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.271114 (E_RNA)
where:
Base-Base interactions energy: -356.244
where: short stacking energy: -134.017
Base-Backbone interact. energy: -0.167
local terms energy: -141.859711
where:
bonds (distance) C4'-P energy: -24.968
bonds (distance) P-C4' energy: -19.837
flat angles C4'-P-C4' energy: -32.503
flat angles P-C4'-P energy: -20.963
tors. eta vs tors. theta energy: -43.588
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 363
Temperature: 1.150000
Total energy: -497.687375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.687375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.195297 (E_RNA)
where:
Base-Base interactions energy: -354.737
where: short stacking energy: -133.275
Base-Backbone interact. energy: -0.003
local terms energy: -143.455148
where:
bonds (distance) C4'-P energy: -22.747
bonds (distance) P-C4' energy: -24.613
flat angles C4'-P-C4' energy: -29.673
flat angles P-C4'-P energy: -20.828
tors. eta vs tors. theta energy: -45.594
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: 2
=====================================
Write number: 363
Temperature: 1.200000
Total energy: -489.325652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.325652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.681790 (E_RNA)
where:
Base-Base interactions energy: -362.013
where: short stacking energy: -141.886
Base-Backbone interact. energy: -0.001
local terms energy: -127.667824
where:
bonds (distance) C4'-P energy: -18.104
bonds (distance) P-C4' energy: -18.164
flat angles C4'-P-C4' energy: -32.900
flat angles P-C4'-P energy: -14.684
tors. eta vs tors. theta energy: -43.815
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: 8, replica: 6
=====================================
Write number: 363
Temperature: 1.250000
Total energy: -484.404317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.404317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.188932 (E_RNA)
where:
Base-Base interactions energy: -338.211
where: short stacking energy: -132.433
Base-Backbone interact. energy: -0.011
local terms energy: -146.966591
where:
bonds (distance) C4'-P energy: -25.861
bonds (distance) P-C4' energy: -31.285
flat angles C4'-P-C4' energy: -29.744
flat angles P-C4'-P energy: -15.578
tors. eta vs tors. theta energy: -44.498
Dist. restrs. and SS energy: 0.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 363
Temperature: 1.300000
Total energy: -499.708328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.708328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.003667 (E_RNA)
where:
Base-Base interactions energy: -346.482
where: short stacking energy: -132.249
Base-Backbone interact. energy: -0.019
local terms energy: -153.503024
where:
bonds (distance) C4'-P energy: -27.509
bonds (distance) P-C4' energy: -25.744
flat angles C4'-P-C4' energy: -31.239
flat angles P-C4'-P energy: -23.443
tors. eta vs tors. theta energy: -45.568
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 363
Temperature: 1.350000
Total energy: -404.926840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.926840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.830689 (E_RNA)
where:
Base-Base interactions energy: -294.010
where: short stacking energy: -102.984
Base-Backbone interact. energy: -0.827
local terms energy: -111.993665
where:
bonds (distance) C4'-P energy: -17.693
bonds (distance) P-C4' energy: -22.250
flat angles C4'-P-C4' energy: -25.495
flat angles P-C4'-P energy: -14.904
tors. eta vs tors. theta energy: -31.651
Dist. restrs. and SS energy: 1.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 364
Temperature: 0.900000
Total energy: -540.567682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.567682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.165162 (E_RNA)
where:
Base-Base interactions energy: -380.676
where: short stacking energy: -150.597
Base-Backbone interact. energy: -0.004
local terms energy: -160.485151
where:
bonds (distance) C4'-P energy: -26.495
bonds (distance) P-C4' energy: -27.277
flat angles C4'-P-C4' energy: -32.445
flat angles P-C4'-P energy: -25.225
tors. eta vs tors. theta energy: -49.044
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: 2, replica: 4
=====================================
Write number: 364
Temperature: 0.950000
Total energy: -540.929645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.929645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.120305 (E_RNA)
where:
Base-Base interactions energy: -381.265
where: short stacking energy: -149.354
Base-Backbone interact. energy: -0.001
local terms energy: -159.854520
where:
bonds (distance) C4'-P energy: -31.769
bonds (distance) P-C4' energy: -27.209
flat angles C4'-P-C4' energy: -28.729
flat angles P-C4'-P energy: -24.227
tors. eta vs tors. theta energy: -47.920
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 364
Temperature: 1.000000
Total energy: -526.098926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.098926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.297443 (E_RNA)
where:
Base-Base interactions energy: -370.481
where: short stacking energy: -142.119
Base-Backbone interact. energy: -0.002
local terms energy: -155.814798
where:
bonds (distance) C4'-P energy: -27.227
bonds (distance) P-C4' energy: -31.906
flat angles C4'-P-C4' energy: -29.568
flat angles P-C4'-P energy: -23.111
tors. eta vs tors. theta energy: -44.003
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: 4, replica: 8
=====================================
Write number: 364
Temperature: 1.050000
Total energy: -529.499054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.499054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.026606 (E_RNA)
where:
Base-Base interactions energy: -373.637
where: short stacking energy: -140.503
Base-Backbone interact. energy: 0.256
local terms energy: -156.645085
where:
bonds (distance) C4'-P energy: -30.013
bonds (distance) P-C4' energy: -28.687
flat angles C4'-P-C4' energy: -30.973
flat angles P-C4'-P energy: -21.963
tors. eta vs tors. theta energy: -45.010
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 364
Temperature: 1.100000
Total energy: -514.967461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.967461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.033180 (E_RNA)
where:
Base-Base interactions energy: -366.637
where: short stacking energy: -142.973
Base-Backbone interact. energy: -1.258
local terms energy: -147.137833
where:
bonds (distance) C4'-P energy: -21.375
bonds (distance) P-C4' energy: -28.862
flat angles C4'-P-C4' energy: -24.806
flat angles P-C4'-P energy: -27.080
tors. eta vs tors. theta energy: -45.014
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 364
Temperature: 1.150000
Total energy: -509.242590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.242590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.409597 (E_RNA)
where:
Base-Base interactions energy: -364.089
where: short stacking energy: -138.031
Base-Backbone interact. energy: -0.002
local terms energy: -145.318952
where:
bonds (distance) C4'-P energy: -24.682
bonds (distance) P-C4' energy: -24.504
flat angles C4'-P-C4' energy: -29.959
flat angles P-C4'-P energy: -20.131
tors. eta vs tors. theta energy: -46.042
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 364
Temperature: 1.200000
Total energy: -486.657536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.657536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.125090 (E_RNA)
where:
Base-Base interactions energy: -354.959
where: short stacking energy: -131.242
Base-Backbone interact. energy: -0.161
local terms energy: -132.005180
where:
bonds (distance) C4'-P energy: -23.413
bonds (distance) P-C4' energy: -23.718
flat angles C4'-P-C4' energy: -25.393
flat angles P-C4'-P energy: -16.058
tors. eta vs tors. theta energy: -43.424
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 364
Temperature: 1.250000
Total energy: -487.838136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.838136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.079618 (E_RNA)
where:
Base-Base interactions energy: -356.180
where: short stacking energy: -135.973
Base-Backbone interact. energy: -0.038
local terms energy: -131.861255
where:
bonds (distance) C4'-P energy: -23.037
bonds (distance) P-C4' energy: -20.392
flat angles C4'-P-C4' energy: -22.045
flat angles P-C4'-P energy: -22.009
tors. eta vs tors. theta energy: -44.378
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 364
Temperature: 1.300000
Total energy: -430.845396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.845396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.868513 (E_RNA)
where:
Base-Base interactions energy: -306.512
where: short stacking energy: -118.832
Base-Backbone interact. energy: -0.518
local terms energy: -125.838756
where:
bonds (distance) C4'-P energy: -22.440
bonds (distance) P-C4' energy: -21.226
flat angles C4'-P-C4' energy: -30.444
flat angles P-C4'-P energy: -14.588
tors. eta vs tors. theta energy: -37.140
Dist. restrs. and SS energy: 2.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 364
Temperature: 1.350000
Total energy: -471.180255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.180255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.642761 (E_RNA)
where:
Base-Base interactions energy: -339.508
where: short stacking energy: -127.395
Base-Backbone interact. energy: 0.182
local terms energy: -132.317211
where:
bonds (distance) C4'-P energy: -19.077
bonds (distance) P-C4' energy: -23.028
flat angles C4'-P-C4' energy: -25.909
flat angles P-C4'-P energy: -21.295
tors. eta vs tors. theta energy: -43.009
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: 1, replica: 5
=====================================
Write number: 365
Temperature: 0.900000
Total energy: -548.298484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.298484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.330907 (E_RNA)
where:
Base-Base interactions energy: -388.141
where: short stacking energy: -153.006
Base-Backbone interact. energy: -0.123
local terms energy: -160.067678
where:
bonds (distance) C4'-P energy: -25.258
bonds (distance) P-C4' energy: -30.289
flat angles C4'-P-C4' energy: -30.565
flat angles P-C4'-P energy: -25.358
tors. eta vs tors. theta energy: -48.598
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 365
Temperature: 0.950000
Total energy: -542.132105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.132105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.287103 (E_RNA)
where:
Base-Base interactions energy: -385.109
where: short stacking energy: -151.730
Base-Backbone interact. energy: -0.006
local terms energy: -157.266657
where:
bonds (distance) C4'-P energy: -24.516
bonds (distance) P-C4' energy: -29.037
flat angles C4'-P-C4' energy: -34.642
flat angles P-C4'-P energy: -19.325
tors. eta vs tors. theta energy: -49.747
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 365
Temperature: 1.000000
Total energy: -530.638110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.638110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.324032 (E_RNA)
where:
Base-Base interactions energy: -369.993
where: short stacking energy: -148.837
Base-Backbone interact. energy: -0.192
local terms energy: -161.139287
where:
bonds (distance) C4'-P energy: -28.590
bonds (distance) P-C4' energy: -26.931
flat angles C4'-P-C4' energy: -30.618
flat angles P-C4'-P energy: -26.539
tors. eta vs tors. theta energy: -48.461
Dist. restrs. and SS energy: 0.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 365
Temperature: 1.050000
Total energy: -519.520095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.520095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.109530 (E_RNA)
where:
Base-Base interactions energy: -366.804
where: short stacking energy: -142.229
Base-Backbone interact. energy: -0.248
local terms energy: -153.057607
where:
bonds (distance) C4'-P energy: -26.647
bonds (distance) P-C4' energy: -28.110
flat angles C4'-P-C4' energy: -29.370
flat angles P-C4'-P energy: -21.031
tors. eta vs tors. theta energy: -47.900
Dist. restrs. and SS energy: 0.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 365
Temperature: 1.100000
Total energy: -523.728345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.728345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.805528 (E_RNA)
where:
Base-Base interactions energy: -371.052
where: short stacking energy: -141.316
Base-Backbone interact. energy: -0.004
local terms energy: -153.749281
where:
bonds (distance) C4'-P energy: -22.130
bonds (distance) P-C4' energy: -29.491
flat angles C4'-P-C4' energy: -33.042
flat angles P-C4'-P energy: -23.045
tors. eta vs tors. theta energy: -46.042
Dist. restrs. and SS energy: 1.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 365
Temperature: 1.150000
Total energy: -513.807207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.807207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.683054 (E_RNA)
where:
Base-Base interactions energy: -374.252
where: short stacking energy: -139.636
Base-Backbone interact. energy: -0.001
local terms energy: -141.429622
where:
bonds (distance) C4'-P energy: -22.374
bonds (distance) P-C4' energy: -23.194
flat angles C4'-P-C4' energy: -29.186
flat angles P-C4'-P energy: -17.643
tors. eta vs tors. theta energy: -49.033
Dist. restrs. and SS energy: 1.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 365
Temperature: 1.200000
Total energy: -501.425159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.425159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.013311 (E_RNA)
where:
Base-Base interactions energy: -364.871
where: short stacking energy: -137.380
Base-Backbone interact. energy: -0.214
local terms energy: -136.928450
where:
bonds (distance) C4'-P energy: -18.296
bonds (distance) P-C4' energy: -28.359
flat angles C4'-P-C4' energy: -21.858
flat angles P-C4'-P energy: -18.446
tors. eta vs tors. theta energy: -49.969
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 365
Temperature: 1.250000
Total energy: -505.347269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.347269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.863255 (E_RNA)
where:
Base-Base interactions energy: -363.245
where: short stacking energy: -141.866
Base-Backbone interact. energy: -0.014
local terms energy: -142.604733
where:
bonds (distance) C4'-P energy: -22.197
bonds (distance) P-C4' energy: -25.504
flat angles C4'-P-C4' energy: -25.947
flat angles P-C4'-P energy: -19.184
tors. eta vs tors. theta energy: -49.773
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: 9, replica: 7
=====================================
Write number: 365
Temperature: 1.300000
Total energy: -434.702385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.702385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.573944 (E_RNA)
where:
Base-Base interactions energy: -316.550
where: short stacking energy: -121.134
Base-Backbone interact. energy: 0.631
local terms energy: -119.654565
where:
bonds (distance) C4'-P energy: -27.398
bonds (distance) P-C4' energy: -15.518
flat angles C4'-P-C4' energy: -20.696
flat angles P-C4'-P energy: -22.995
tors. eta vs tors. theta energy: -33.047
Dist. restrs. and SS energy: 0.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 365
Temperature: 1.350000
Total energy: -483.712480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.712480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.500726 (E_RNA)
where:
Base-Base interactions energy: -345.637
where: short stacking energy: -133.422
Base-Backbone interact. energy: -0.161
local terms energy: -138.702591
where:
bonds (distance) C4'-P energy: -25.929
bonds (distance) P-C4' energy: -25.421
flat angles C4'-P-C4' energy: -31.143
flat angles P-C4'-P energy: -13.844
tors. eta vs tors. theta energy: -42.366
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: 1, replica: 5
=====================================
Write number: 366
Temperature: 0.900000
Total energy: -548.699236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.699236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.182119 (E_RNA)
where:
Base-Base interactions energy: -386.453
where: short stacking energy: -157.403
Base-Backbone interact. energy: -0.011
local terms energy: -162.718160
where:
bonds (distance) C4'-P energy: -27.217
bonds (distance) P-C4' energy: -26.045
flat angles C4'-P-C4' energy: -35.103
flat angles P-C4'-P energy: -24.619
tors. eta vs tors. theta energy: -49.734
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 366
Temperature: 0.950000
Total energy: -530.648506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.648506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.803492 (E_RNA)
where:
Base-Base interactions energy: -377.402
where: short stacking energy: -146.355
Base-Backbone interact. energy: 1.243
local terms energy: -154.644068
where:
bonds (distance) C4'-P energy: -28.399
bonds (distance) P-C4' energy: -30.731
flat angles C4'-P-C4' energy: -29.873
flat angles P-C4'-P energy: -17.456
tors. eta vs tors. theta energy: -48.185
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 366
Temperature: 1.000000
Total energy: -543.904217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.904217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.036979 (E_RNA)
where:
Base-Base interactions energy: -386.169
where: short stacking energy: -155.978
Base-Backbone interact. energy: -0.003
local terms energy: -157.865175
where:
bonds (distance) C4'-P energy: -27.563
bonds (distance) P-C4' energy: -28.745
flat angles C4'-P-C4' energy: -32.065
flat angles P-C4'-P energy: -17.610
tors. eta vs tors. theta energy: -51.882
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 366
Temperature: 1.050000
Total energy: -528.646490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.646490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.706596 (E_RNA)
where:
Base-Base interactions energy: -376.755
where: short stacking energy: -140.596
Base-Backbone interact. energy: -0.002
local terms energy: -152.949203
where:
bonds (distance) C4'-P energy: -30.599
bonds (distance) P-C4' energy: -23.726
flat angles C4'-P-C4' energy: -24.305
flat angles P-C4'-P energy: -25.342
tors. eta vs tors. theta energy: -48.976
Dist. restrs. and SS energy: 1.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 366
Temperature: 1.100000
Total energy: -513.367928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.367928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.894007 (E_RNA)
where:
Base-Base interactions energy: -367.675
where: short stacking energy: -140.251
Base-Backbone interact. energy: -0.064
local terms energy: -146.155544
where:
bonds (distance) C4'-P energy: -23.502
bonds (distance) P-C4' energy: -26.079
flat angles C4'-P-C4' energy: -26.162
flat angles P-C4'-P energy: -21.978
tors. eta vs tors. theta energy: -48.435
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 366
Temperature: 1.150000
Total energy: -511.597022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.597022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.949643 (E_RNA)
where:
Base-Base interactions energy: -362.351
where: short stacking energy: -140.822
Base-Backbone interact. energy: 0.629
local terms energy: -150.227624
where:
bonds (distance) C4'-P energy: -22.351
bonds (distance) P-C4' energy: -26.253
flat angles C4'-P-C4' energy: -30.023
flat angles P-C4'-P energy: -23.025
tors. eta vs tors. theta energy: -48.576
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 366
Temperature: 1.200000
Total energy: -499.324544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.324544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.689885 (E_RNA)
where:
Base-Base interactions energy: -344.516
where: short stacking energy: -128.150
Base-Backbone interact. energy: -0.064
local terms energy: -155.109684
where:
bonds (distance) C4'-P energy: -28.756
bonds (distance) P-C4' energy: -26.683
flat angles C4'-P-C4' energy: -34.160
flat angles P-C4'-P energy: -21.736
tors. eta vs tors. theta energy: -43.774
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 366
Temperature: 1.250000
Total energy: -495.242990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.242990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.808914 (E_RNA)
where:
Base-Base interactions energy: -351.680
where: short stacking energy: -138.512
Base-Backbone interact. energy: -0.005
local terms energy: -145.013787
where:
bonds (distance) C4'-P energy: -19.686
bonds (distance) P-C4' energy: -28.457
flat angles C4'-P-C4' energy: -27.654
flat angles P-C4'-P energy: -20.068
tors. eta vs tors. theta energy: -49.148
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.890 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 366
Temperature: 1.300000
Total energy: -480.669787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.669787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.379465 (E_RNA)
where:
Base-Base interactions energy: -344.408
where: short stacking energy: -127.920
Base-Backbone interact. energy: -0.003
local terms energy: -137.121029
where:
bonds (distance) C4'-P energy: -20.861
bonds (distance) P-C4' energy: -24.498
flat angles C4'-P-C4' energy: -27.367
flat angles P-C4'-P energy: -22.236
tors. eta vs tors. theta energy: -42.158
Dist. restrs. and SS energy: 0.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 366
Temperature: 1.350000
Total energy: -420.242077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.242077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.152993 (E_RNA)
where:
Base-Base interactions energy: -299.969
where: short stacking energy: -104.141
Base-Backbone interact. energy: 0.650
local terms energy: -123.833561
where:
bonds (distance) C4'-P energy: -27.099
bonds (distance) P-C4' energy: -19.539
flat angles C4'-P-C4' energy: -26.486
flat angles P-C4'-P energy: -16.989
tors. eta vs tors. theta energy: -33.720
Dist. restrs. and SS energy: 2.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 367
Temperature: 0.900000
Total energy: -557.477544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.477544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.332094 (E_RNA)
where:
Base-Base interactions energy: -396.461
where: short stacking energy: -151.452
Base-Backbone interact. energy: -0.008
local terms energy: -161.863319
where:
bonds (distance) C4'-P energy: -21.810
bonds (distance) P-C4' energy: -31.366
flat angles C4'-P-C4' energy: -33.984
flat angles P-C4'-P energy: -23.218
tors. eta vs tors. theta energy: -51.485
Dist. restrs. and SS energy: 0.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 367
Temperature: 0.950000
Total energy: -549.342462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.342462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.746419 (E_RNA)
where:
Base-Base interactions energy: -378.246
where: short stacking energy: -154.923
Base-Backbone interact. energy: -0.124
local terms energy: -171.376374
where:
bonds (distance) C4'-P energy: -29.443
bonds (distance) P-C4' energy: -32.232
flat angles C4'-P-C4' energy: -31.143
flat angles P-C4'-P energy: -29.438
tors. eta vs tors. theta energy: -49.120
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 367
Temperature: 1.000000
Total energy: -528.572735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.572735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.929229 (E_RNA)
where:
Base-Base interactions energy: -371.318
where: short stacking energy: -146.571
Base-Backbone interact. energy: -0.048
local terms energy: -157.669481
where:
bonds (distance) C4'-P energy: -22.835
bonds (distance) P-C4' energy: -32.940
flat angles C4'-P-C4' energy: -32.506
flat angles P-C4'-P energy: -24.660
tors. eta vs tors. theta energy: -44.728
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 367
Temperature: 1.050000
Total energy: -512.177835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.177835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.477974 (E_RNA)
where:
Base-Base interactions energy: -357.777
where: short stacking energy: -141.962
Base-Backbone interact. energy: -0.002
local terms energy: -155.699519
where:
bonds (distance) C4'-P energy: -24.642
bonds (distance) P-C4' energy: -30.363
flat angles C4'-P-C4' energy: -31.405
flat angles P-C4'-P energy: -23.542
tors. eta vs tors. theta energy: -45.748
Dist. restrs. and SS energy: 1.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 367
Temperature: 1.100000
Total energy: -515.375633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.375633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.420697 (E_RNA)
where:
Base-Base interactions energy: -366.705
where: short stacking energy: -144.071
Base-Backbone interact. energy: -0.639
local terms energy: -148.076440
where:
bonds (distance) C4'-P energy: -20.225
bonds (distance) P-C4' energy: -30.600
flat angles C4'-P-C4' energy: -29.304
flat angles P-C4'-P energy: -24.293
tors. eta vs tors. theta energy: -43.654
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 367
Temperature: 1.150000
Total energy: -501.287003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.287003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.832470 (E_RNA)
where:
Base-Base interactions energy: -357.886
where: short stacking energy: -132.801
Base-Backbone interact. energy: 0.207
local terms energy: -144.153949
where:
bonds (distance) C4'-P energy: -24.102
bonds (distance) P-C4' energy: -23.294
flat angles C4'-P-C4' energy: -31.099
flat angles P-C4'-P energy: -20.026
tors. eta vs tors. theta energy: -45.634
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: 7, replica: 8
=====================================
Write number: 367
Temperature: 1.200000
Total energy: -494.213748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.213748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.708566 (E_RNA)
where:
Base-Base interactions energy: -343.935
where: short stacking energy: -131.288
Base-Backbone interact. energy: -0.620
local terms energy: -150.153767
where:
bonds (distance) C4'-P energy: -26.121
bonds (distance) P-C4' energy: -27.116
flat angles C4'-P-C4' energy: -29.743
flat angles P-C4'-P energy: -22.530
tors. eta vs tors. theta energy: -44.644
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 367
Temperature: 1.250000
Total energy: -479.240029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.240029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.948233 (E_RNA)
where:
Base-Base interactions energy: -344.690
where: short stacking energy: -126.530
Base-Backbone interact. energy: -0.133
local terms energy: -135.125717
where:
bonds (distance) C4'-P energy: -23.950
bonds (distance) P-C4' energy: -22.224
flat angles C4'-P-C4' energy: -27.321
flat angles P-C4'-P energy: -19.038
tors. eta vs tors. theta energy: -42.593
Dist. restrs. and SS energy: 0.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 367
Temperature: 1.300000
Total energy: -502.025942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.025942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.429373 (E_RNA)
where:
Base-Base interactions energy: -364.389
where: short stacking energy: -142.907
Base-Backbone interact. energy: -0.015
local terms energy: -138.025150
where:
bonds (distance) C4'-P energy: -18.117
bonds (distance) P-C4' energy: -23.766
flat angles C4'-P-C4' energy: -30.359
flat angles P-C4'-P energy: -16.199
tors. eta vs tors. theta energy: -49.585
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: 10, replica: 7
=====================================
Write number: 367
Temperature: 1.350000
Total energy: -422.388935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.388935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.944191 (E_RNA)
where:
Base-Base interactions energy: -306.214
where: short stacking energy: -112.839
Base-Backbone interact. energy: 2.253
local terms energy: -123.983779
where:
bonds (distance) C4'-P energy: -23.101
bonds (distance) P-C4' energy: -16.782
flat angles C4'-P-C4' energy: -27.184
flat angles P-C4'-P energy: -22.629
tors. eta vs tors. theta energy: -34.288
Dist. restrs. and SS energy: 5.555 (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: 10
=====================================
Write number: 368
Temperature: 0.900000
Total energy: -540.329663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.329663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.518528 (E_RNA)
where:
Base-Base interactions energy: -379.776
where: short stacking energy: -151.485
Base-Backbone interact. energy: -0.057
local terms energy: -160.685297
where:
bonds (distance) C4'-P energy: -31.394
bonds (distance) P-C4' energy: -29.915
flat angles C4'-P-C4' energy: -30.824
flat angles P-C4'-P energy: -23.203
tors. eta vs tors. theta energy: -45.349
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 368
Temperature: 0.950000
Total energy: -542.775530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.775530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.099844 (E_RNA)
where:
Base-Base interactions energy: -387.948
where: short stacking energy: -153.666
Base-Backbone interact. energy: -0.020
local terms energy: -156.132062
where:
bonds (distance) C4'-P energy: -27.437
bonds (distance) P-C4' energy: -22.430
flat angles C4'-P-C4' energy: -31.415
flat angles P-C4'-P energy: -23.438
tors. eta vs tors. theta energy: -51.412
Dist. restrs. and SS energy: 1.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 368
Temperature: 1.000000
Total energy: -538.144983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.144983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.702399 (E_RNA)
where:
Base-Base interactions energy: -387.926
where: short stacking energy: -156.351
Base-Backbone interact. energy: -0.015
local terms energy: -150.896169
where:
bonds (distance) C4'-P energy: -24.009
bonds (distance) P-C4' energy: -24.866
flat angles C4'-P-C4' energy: -29.622
flat angles P-C4'-P energy: -23.033
tors. eta vs tors. theta energy: -49.366
Dist. restrs. and SS energy: 0.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 368
Temperature: 1.050000
Total energy: -517.083118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.083118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.557992 (E_RNA)
where:
Base-Base interactions energy: -382.963
where: short stacking energy: -149.882
Base-Backbone interact. energy: -0.007
local terms energy: -134.588107
where:
bonds (distance) C4'-P energy: -16.249
bonds (distance) P-C4' energy: -26.381
flat angles C4'-P-C4' energy: -23.588
flat angles P-C4'-P energy: -19.411
tors. eta vs tors. theta energy: -48.959
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 368
Temperature: 1.100000
Total energy: -520.262898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.262898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.795295 (E_RNA)
where:
Base-Base interactions energy: -368.778
where: short stacking energy: -146.586
Base-Backbone interact. energy: -0.001
local terms energy: -152.016579
where:
bonds (distance) C4'-P energy: -23.386
bonds (distance) P-C4' energy: -28.978
flat angles C4'-P-C4' energy: -34.680
flat angles P-C4'-P energy: -20.835
tors. eta vs tors. theta energy: -44.138
Dist. restrs. and SS energy: 0.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 368
Temperature: 1.150000
Total energy: -519.653874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.653874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.718264 (E_RNA)
where:
Base-Base interactions energy: -366.210
where: short stacking energy: -140.705
Base-Backbone interact. energy: 0.237
local terms energy: -154.745154
where:
bonds (distance) C4'-P energy: -30.287
bonds (distance) P-C4' energy: -23.016
flat angles C4'-P-C4' energy: -29.524
flat angles P-C4'-P energy: -26.640
tors. eta vs tors. theta energy: -45.277
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: 7, replica: 1
=====================================
Write number: 368
Temperature: 1.200000
Total energy: -486.139805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.139805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.956406 (E_RNA)
where:
Base-Base interactions energy: -347.170
where: short stacking energy: -135.494
Base-Backbone interact. energy: -0.240
local terms energy: -139.546412
where:
bonds (distance) C4'-P energy: -25.697
bonds (distance) P-C4' energy: -23.628
flat angles C4'-P-C4' energy: -26.367
flat angles P-C4'-P energy: -19.282
tors. eta vs tors. theta energy: -44.572
Dist. restrs. and SS energy: 0.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 368
Temperature: 1.250000
Total energy: -485.496374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.496374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.797088 (E_RNA)
where:
Base-Base interactions energy: -347.559
where: short stacking energy: -130.257
Base-Backbone interact. energy: -0.297
local terms energy: -138.020376
where:
bonds (distance) C4'-P energy: -16.011
bonds (distance) P-C4' energy: -23.972
flat angles C4'-P-C4' energy: -29.352
flat angles P-C4'-P energy: -24.262
tors. eta vs tors. theta energy: -44.423
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 368
Temperature: 1.300000
Total energy: -429.935616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.935616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.002871 (E_RNA)
where:
Base-Base interactions energy: -319.725
where: short stacking energy: -121.160
Base-Backbone interact. energy: -0.248
local terms energy: -117.030189
where:
bonds (distance) C4'-P energy: -24.675
bonds (distance) P-C4' energy: -23.327
flat angles C4'-P-C4' energy: -22.914
flat angles P-C4'-P energy: -14.222
tors. eta vs tors. theta energy: -31.893
Dist. restrs. and SS energy: 7.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 368
Temperature: 1.350000
Total energy: -477.058937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.058937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.272264 (E_RNA)
where:
Base-Base interactions energy: -351.845
where: short stacking energy: -135.172
Base-Backbone interact. energy: -0.011
local terms energy: -125.415873
where:
bonds (distance) C4'-P energy: -22.957
bonds (distance) P-C4' energy: -23.219
flat angles C4'-P-C4' energy: -22.492
flat angles P-C4'-P energy: -20.345
tors. eta vs tors. theta energy: -36.403
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 369
Temperature: 0.900000
Total energy: -540.544442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.544442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.726213 (E_RNA)
where:
Base-Base interactions energy: -384.296
where: short stacking energy: -155.422
Base-Backbone interact. energy: 2.218
local terms energy: -158.901853
where:
bonds (distance) C4'-P energy: -25.153
bonds (distance) P-C4' energy: -29.181
flat angles C4'-P-C4' energy: -29.974
flat angles P-C4'-P energy: -26.665
tors. eta vs tors. theta energy: -47.929
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 369
Temperature: 0.950000
Total energy: -530.283370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.283370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.414212 (E_RNA)
where:
Base-Base interactions energy: -374.415
where: short stacking energy: -145.825
Base-Backbone interact. energy: -0.001
local terms energy: -155.998825
where:
bonds (distance) C4'-P energy: -25.966
bonds (distance) P-C4' energy: -28.375
flat angles C4'-P-C4' energy: -31.022
flat angles P-C4'-P energy: -26.196
tors. eta vs tors. theta energy: -44.440
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 369
Temperature: 1.000000
Total energy: -528.348966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.348966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.743899 (E_RNA)
where:
Base-Base interactions energy: -367.968
where: short stacking energy: -143.396
Base-Backbone interact. energy: -0.142
local terms energy: -160.664344
where:
bonds (distance) C4'-P energy: -30.498
bonds (distance) P-C4' energy: -28.325
flat angles C4'-P-C4' energy: -33.019
flat angles P-C4'-P energy: -25.999
tors. eta vs tors. theta energy: -42.823
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 369
Temperature: 1.050000
Total energy: -521.967902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.967902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.444768 (E_RNA)
where:
Base-Base interactions energy: -374.392
where: short stacking energy: -153.527
Base-Backbone interact. energy: -0.007
local terms energy: -148.045814
where:
bonds (distance) C4'-P energy: -26.901
bonds (distance) P-C4' energy: -27.697
flat angles C4'-P-C4' energy: -29.485
flat angles P-C4'-P energy: -16.436
tors. eta vs tors. theta energy: -47.527
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 369
Temperature: 1.100000
Total energy: -511.525524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.525524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.959917 (E_RNA)
where:
Base-Base interactions energy: -364.115
where: short stacking energy: -142.055
Base-Backbone interact. energy: -0.153
local terms energy: -147.692131
where:
bonds (distance) C4'-P energy: -28.490
bonds (distance) P-C4' energy: -26.230
flat angles C4'-P-C4' energy: -30.595
flat angles P-C4'-P energy: -16.223
tors. eta vs tors. theta energy: -46.153
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 369
Temperature: 1.150000
Total energy: -506.360188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.360188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.484248 (E_RNA)
where:
Base-Base interactions energy: -359.543
where: short stacking energy: -135.100
Base-Backbone interact. energy: -0.978
local terms energy: -145.962692
where:
bonds (distance) C4'-P energy: -21.040
bonds (distance) P-C4' energy: -26.394
flat angles C4'-P-C4' energy: -31.441
flat angles P-C4'-P energy: -20.422
tors. eta vs tors. theta energy: -46.666
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 369
Temperature: 1.200000
Total energy: -494.498886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.498886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.268387 (E_RNA)
where:
Base-Base interactions energy: -360.872
where: short stacking energy: -142.819
Base-Backbone interact. energy: 0.121
local terms energy: -134.516853
where:
bonds (distance) C4'-P energy: -19.313
bonds (distance) P-C4' energy: -22.099
flat angles C4'-P-C4' energy: -25.715
flat angles P-C4'-P energy: -20.403
tors. eta vs tors. theta energy: -46.987
Dist. restrs. and SS energy: 0.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 369
Temperature: 1.250000
Total energy: -485.399139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.399139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.751597 (E_RNA)
where:
Base-Base interactions energy: -355.375
where: short stacking energy: -131.979
Base-Backbone interact. energy: 1.372
local terms energy: -131.748671
where:
bonds (distance) C4'-P energy: -23.367
bonds (distance) P-C4' energy: -18.468
flat angles C4'-P-C4' energy: -26.678
flat angles P-C4'-P energy: -21.082
tors. eta vs tors. theta energy: -42.153
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 369
Temperature: 1.300000
Total energy: -423.207039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.207039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.376834 (E_RNA)
where:
Base-Base interactions energy: -306.595
where: short stacking energy: -114.683
Base-Backbone interact. energy: 1.112
local terms energy: -118.893659
where:
bonds (distance) C4'-P energy: -17.270
bonds (distance) P-C4' energy: -22.629
flat angles C4'-P-C4' energy: -28.030
flat angles P-C4'-P energy: -14.492
tors. eta vs tors. theta energy: -36.472
Dist. restrs. and SS energy: 1.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 369
Temperature: 1.350000
Total energy: -482.311775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.311775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.684481 (E_RNA)
where:
Base-Base interactions energy: -348.844
where: short stacking energy: -135.948
Base-Backbone interact. energy: -0.004
local terms energy: -133.836398
where:
bonds (distance) C4'-P energy: -21.380
bonds (distance) P-C4' energy: -27.481
flat angles C4'-P-C4' energy: -26.890
flat angles P-C4'-P energy: -15.592
tors. eta vs tors. theta energy: -42.495
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: 1, replica: 5
=====================================
Write number: 370
Temperature: 0.900000
Total energy: -551.419442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.419442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.790306 (E_RNA)
where:
Base-Base interactions energy: -395.877
where: short stacking energy: -153.281
Base-Backbone interact. energy: -0.083
local terms energy: -155.918760
where:
bonds (distance) C4'-P energy: -27.968
bonds (distance) P-C4' energy: -23.852
flat angles C4'-P-C4' energy: -27.526
flat angles P-C4'-P energy: -28.758
tors. eta vs tors. theta energy: -47.814
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 370
Temperature: 0.950000
Total energy: -541.667456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.667456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.713844 (E_RNA)
where:
Base-Base interactions energy: -382.102
where: short stacking energy: -152.845
Base-Backbone interact. energy: 0.341
local terms energy: -159.952621
where:
bonds (distance) C4'-P energy: -25.212
bonds (distance) P-C4' energy: -30.531
flat angles C4'-P-C4' energy: -34.020
flat angles P-C4'-P energy: -21.668
tors. eta vs tors. theta energy: -48.522
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 370
Temperature: 1.000000
Total energy: -535.949455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.949455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.144707 (E_RNA)
where:
Base-Base interactions energy: -380.217
where: short stacking energy: -151.615
Base-Backbone interact. energy: -0.006
local terms energy: -155.921193
where:
bonds (distance) C4'-P energy: -26.397
bonds (distance) P-C4' energy: -26.671
flat angles C4'-P-C4' energy: -33.645
flat angles P-C4'-P energy: -22.437
tors. eta vs tors. theta energy: -46.770
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: 4
=====================================
Write number: 370
Temperature: 1.050000
Total energy: -522.044897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.044897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.299321 (E_RNA)
where:
Base-Base interactions energy: -369.704
where: short stacking energy: -147.233
Base-Backbone interact. energy: -0.047
local terms energy: -156.737118
where:
bonds (distance) C4'-P energy: -29.957
bonds (distance) P-C4' energy: -27.119
flat angles C4'-P-C4' energy: -32.233
flat angles P-C4'-P energy: -22.384
tors. eta vs tors. theta energy: -45.045
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.189 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 370
Temperature: 1.100000
Total energy: -512.496043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.496043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.944253 (E_RNA)
where:
Base-Base interactions energy: -366.530
where: short stacking energy: -148.307
Base-Backbone interact. energy: -0.132
local terms energy: -146.281671
where:
bonds (distance) C4'-P energy: -23.358
bonds (distance) P-C4' energy: -26.410
flat angles C4'-P-C4' energy: -30.754
flat angles P-C4'-P energy: -22.251
tors. eta vs tors. theta energy: -43.509
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: 9
=====================================
Write number: 370
Temperature: 1.150000
Total energy: -504.847052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.847052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.307762 (E_RNA)
where:
Base-Base interactions energy: -354.249
where: short stacking energy: -133.673
Base-Backbone interact. energy: -0.025
local terms energy: -151.033762
where:
bonds (distance) C4'-P energy: -23.206
bonds (distance) P-C4' energy: -30.873
flat angles C4'-P-C4' energy: -28.829
flat angles P-C4'-P energy: -17.261
tors. eta vs tors. theta energy: -50.864
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 370
Temperature: 1.200000
Total energy: -508.634044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.634044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.158734 (E_RNA)
where:
Base-Base interactions energy: -362.939
where: short stacking energy: -145.678
Base-Backbone interact. energy: 1.367
local terms energy: -147.586273
where:
bonds (distance) C4'-P energy: -28.432
bonds (distance) P-C4' energy: -25.372
flat angles C4'-P-C4' energy: -26.839
flat angles P-C4'-P energy: -19.431
tors. eta vs tors. theta energy: -47.512
Dist. restrs. and SS energy: 0.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 370
Temperature: 1.250000
Total energy: -496.287835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.287835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.256676 (E_RNA)
where:
Base-Base interactions energy: -352.553
where: short stacking energy: -135.170
Base-Backbone interact. energy: -0.483
local terms energy: -144.221197
where:
bonds (distance) C4'-P energy: -27.136
bonds (distance) P-C4' energy: -20.956
flat angles C4'-P-C4' energy: -28.273
flat angles P-C4'-P energy: -26.119
tors. eta vs tors. theta energy: -41.737
Dist. restrs. and SS energy: 0.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 370
Temperature: 1.300000
Total energy: -480.392973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.392973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.640673 (E_RNA)
where:
Base-Base interactions energy: -343.380
where: short stacking energy: -130.547
Base-Backbone interact. energy: -0.004
local terms energy: -138.364495
where:
bonds (distance) C4'-P energy: -20.634
bonds (distance) P-C4' energy: -26.644
flat angles C4'-P-C4' energy: -27.083
flat angles P-C4'-P energy: -18.134
tors. eta vs tors. theta energy: -45.870
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.108 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 370
Temperature: 1.350000
Total energy: -420.954674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.954674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.271838 (E_RNA)
where:
Base-Base interactions energy: -309.070
where: short stacking energy: -118.899
Base-Backbone interact. energy: 4.964
local terms energy: -121.165099
where:
bonds (distance) C4'-P energy: -22.999
bonds (distance) P-C4' energy: -20.140
flat angles C4'-P-C4' energy: -27.642
flat angles P-C4'-P energy: -18.975
tors. eta vs tors. theta energy: -31.409
Dist. restrs. and SS energy: 4.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 371
Temperature: 0.900000
Total energy: -547.930692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.930692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.043365 (E_RNA)
where:
Base-Base interactions energy: -389.132
where: short stacking energy: -152.942
Base-Backbone interact. energy: -0.036
local terms energy: -158.875855
where:
bonds (distance) C4'-P energy: -25.998
bonds (distance) P-C4' energy: -29.388
flat angles C4'-P-C4' energy: -29.147
flat angles P-C4'-P energy: -24.383
tors. eta vs tors. theta energy: -49.960
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 371
Temperature: 0.950000
Total energy: -539.838864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.838864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.028899 (E_RNA)
where:
Base-Base interactions energy: -382.819
where: short stacking energy: -155.594
Base-Backbone interact. energy: -0.000
local terms energy: -157.209675
where:
bonds (distance) C4'-P energy: -28.465
bonds (distance) P-C4' energy: -23.446
flat angles C4'-P-C4' energy: -34.075
flat angles P-C4'-P energy: -22.440
tors. eta vs tors. theta energy: -48.783
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 371
Temperature: 1.000000
Total energy: -526.732387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.732387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.827871 (E_RNA)
where:
Base-Base interactions energy: -374.001
where: short stacking energy: -144.702
Base-Backbone interact. energy: -0.003
local terms energy: -152.823711
where:
bonds (distance) C4'-P energy: -26.591
bonds (distance) P-C4' energy: -30.443
flat angles C4'-P-C4' energy: -27.153
flat angles P-C4'-P energy: -24.925
tors. eta vs tors. theta energy: -43.711
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 371
Temperature: 1.050000
Total energy: -522.785969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.785969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.166420 (E_RNA)
where:
Base-Base interactions energy: -361.002
where: short stacking energy: -137.271
Base-Backbone interact. energy: 0.036
local terms energy: -162.200944
where:
bonds (distance) C4'-P energy: -29.431
bonds (distance) P-C4' energy: -24.055
flat angles C4'-P-C4' energy: -33.380
flat angles P-C4'-P energy: -26.790
tors. eta vs tors. theta energy: -48.545
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: 5, replica: 4
=====================================
Write number: 371
Temperature: 1.100000
Total energy: -530.417393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.417393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.567455 (E_RNA)
where:
Base-Base interactions energy: -379.128
where: short stacking energy: -151.473
Base-Backbone interact. energy: -0.002
local terms energy: -154.880540
where:
bonds (distance) C4'-P energy: -26.953
bonds (distance) P-C4' energy: -27.091
flat angles C4'-P-C4' energy: -32.307
flat angles P-C4'-P energy: -20.751
tors. eta vs tors. theta energy: -47.778
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.443 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 371
Temperature: 1.150000
Total energy: -505.285733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.285733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.116615 (E_RNA)
where:
Base-Base interactions energy: -359.468
where: short stacking energy: -142.978
Base-Backbone interact. energy: -0.125
local terms energy: -146.524443
where:
bonds (distance) C4'-P energy: -25.308
bonds (distance) P-C4' energy: -24.947
flat angles C4'-P-C4' energy: -27.407
flat angles P-C4'-P energy: -24.380
tors. eta vs tors. theta energy: -44.483
Dist. restrs. and SS energy: 0.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 371
Temperature: 1.200000
Total energy: -504.994341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.994341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.671947 (E_RNA)
where:
Base-Base interactions energy: -360.065
where: short stacking energy: -141.349
Base-Backbone interact. energy: -0.002
local terms energy: -145.604341
where:
bonds (distance) C4'-P energy: -22.480
bonds (distance) P-C4' energy: -18.832
flat angles C4'-P-C4' energy: -32.319
flat angles P-C4'-P energy: -21.120
tors. eta vs tors. theta energy: -50.852
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: 8, replica: 1
=====================================
Write number: 371
Temperature: 1.250000
Total energy: -500.457554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.457554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.644426 (E_RNA)
where:
Base-Base interactions energy: -354.736
where: short stacking energy: -134.215
Base-Backbone interact. energy: -0.259
local terms energy: -145.649316
where:
bonds (distance) C4'-P energy: -20.646
bonds (distance) P-C4' energy: -33.421
flat angles C4'-P-C4' energy: -27.278
flat angles P-C4'-P energy: -20.252
tors. eta vs tors. theta energy: -44.053
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 371
Temperature: 1.300000
Total energy: -509.211978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.211978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.454682 (E_RNA)
where:
Base-Base interactions energy: -357.290
where: short stacking energy: -145.686
Base-Backbone interact. energy: -0.001
local terms energy: -152.163783
where:
bonds (distance) C4'-P energy: -25.577
bonds (distance) P-C4' energy: -27.074
flat angles C4'-P-C4' energy: -32.554
flat angles P-C4'-P energy: -18.198
tors. eta vs tors. theta energy: -48.762
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 371
Temperature: 1.350000
Total energy: -428.928341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.928341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.741817 (E_RNA)
where:
Base-Base interactions energy: -299.837
where: short stacking energy: -101.778
Base-Backbone interact. energy: -0.215
local terms energy: -131.690126
where:
bonds (distance) C4'-P energy: -26.940
bonds (distance) P-C4' energy: -29.263
flat angles C4'-P-C4' energy: -27.377
flat angles P-C4'-P energy: -17.289
tors. eta vs tors. theta energy: -30.821
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: 1, replica: 3
=====================================
Write number: 372
Temperature: 0.900000
Total energy: -549.968177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.968177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.379984 (E_RNA)
where:
Base-Base interactions energy: -386.437
where: short stacking energy: -153.535
Base-Backbone interact. energy: -0.005
local terms energy: -164.006653
where:
bonds (distance) C4'-P energy: -29.169
bonds (distance) P-C4' energy: -31.800
flat angles C4'-P-C4' energy: -32.437
flat angles P-C4'-P energy: -23.680
tors. eta vs tors. theta energy: -46.920
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 372
Temperature: 0.950000
Total energy: -535.536947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.536947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.940877 (E_RNA)
where:
Base-Base interactions energy: -383.259
where: short stacking energy: -152.638
Base-Backbone interact. energy: -0.001
local terms energy: -152.680742
where:
bonds (distance) C4'-P energy: -23.691
bonds (distance) P-C4' energy: -25.849
flat angles C4'-P-C4' energy: -29.999
flat angles P-C4'-P energy: -24.639
tors. eta vs tors. theta energy: -48.502
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 372
Temperature: 1.000000
Total energy: -516.691945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.691945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.933359 (E_RNA)
where:
Base-Base interactions energy: -368.681
where: short stacking energy: -144.483
Base-Backbone interact. energy: -0.239
local terms energy: -148.013552
where:
bonds (distance) C4'-P energy: -30.004
bonds (distance) P-C4' energy: -20.378
flat angles C4'-P-C4' energy: -29.219
flat angles P-C4'-P energy: -23.981
tors. eta vs tors. theta energy: -44.432
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 372
Temperature: 1.050000
Total energy: -530.072970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.072970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.208038 (E_RNA)
where:
Base-Base interactions energy: -379.188
where: short stacking energy: -147.406
Base-Backbone interact. energy: -0.013
local terms energy: -151.006758
where:
bonds (distance) C4'-P energy: -29.778
bonds (distance) P-C4' energy: -25.318
flat angles C4'-P-C4' energy: -31.608
flat angles P-C4'-P energy: -21.490
tors. eta vs tors. theta energy: -42.813
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 372
Temperature: 1.100000
Total energy: -508.653840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.653840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.264418 (E_RNA)
where:
Base-Base interactions energy: -360.189
where: short stacking energy: -139.820
Base-Backbone interact. energy: 2.844
local terms energy: -151.918933
where:
bonds (distance) C4'-P energy: -28.191
bonds (distance) P-C4' energy: -25.952
flat angles C4'-P-C4' energy: -24.671
flat angles P-C4'-P energy: -27.670
tors. eta vs tors. theta energy: -45.435
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: 6, replica: 4
=====================================
Write number: 372
Temperature: 1.150000
Total energy: -521.388202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.388202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.547196 (E_RNA)
where:
Base-Base interactions energy: -378.307
where: short stacking energy: -149.034
Base-Backbone interact. energy: -0.003
local terms energy: -143.237132
where:
bonds (distance) C4'-P energy: -10.390
bonds (distance) P-C4' energy: -27.825
flat angles C4'-P-C4' energy: -29.692
flat angles P-C4'-P energy: -26.402
tors. eta vs tors. theta energy: -48.928
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 372
Temperature: 1.200000
Total energy: -494.603718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.603718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.910114 (E_RNA)
where:
Base-Base interactions energy: -353.244
where: short stacking energy: -138.836
Base-Backbone interact. energy: -0.200
local terms energy: -142.122529
where:
bonds (distance) C4'-P energy: -23.796
bonds (distance) P-C4' energy: -23.163
flat angles C4'-P-C4' energy: -29.465
flat angles P-C4'-P energy: -21.126
tors. eta vs tors. theta energy: -44.574
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 372
Temperature: 1.250000
Total energy: -488.089279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.089279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.471915 (E_RNA)
where:
Base-Base interactions energy: -348.071
where: short stacking energy: -133.529
Base-Backbone interact. energy: -0.080
local terms energy: -140.320987
where:
bonds (distance) C4'-P energy: -20.258
bonds (distance) P-C4' energy: -24.993
flat angles C4'-P-C4' energy: -28.864
flat angles P-C4'-P energy: -22.107
tors. eta vs tors. theta energy: -44.099
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 372
Temperature: 1.300000
Total energy: -492.644850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.644850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.878159 (E_RNA)
where:
Base-Base interactions energy: -352.098
where: short stacking energy: -132.638
Base-Backbone interact. energy: -0.002
local terms energy: -140.778547
where:
bonds (distance) C4'-P energy: -23.444
bonds (distance) P-C4' energy: -26.563
flat angles C4'-P-C4' energy: -25.445
flat angles P-C4'-P energy: -21.985
tors. eta vs tors. theta energy: -43.341
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 372
Temperature: 1.350000
Total energy: -392.546466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.546466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.698099 (E_RNA)
where:
Base-Base interactions energy: -284.561
where: short stacking energy: -105.740
Base-Backbone interact. energy: 1.074
local terms energy: -112.211169
where:
bonds (distance) C4'-P energy: -19.847
bonds (distance) P-C4' energy: -16.671
flat angles C4'-P-C4' energy: -26.746
flat angles P-C4'-P energy: -14.869
tors. eta vs tors. theta energy: -34.078
Dist. restrs. and SS energy: 3.152 (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: 3
=====================================
Write number: 373
Temperature: 0.900000
Total energy: -555.201671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.201671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.288232 (E_RNA)
where:
Base-Base interactions energy: -393.687
where: short stacking energy: -158.423
Base-Backbone interact. energy: 0.395
local terms energy: -161.996650
where:
bonds (distance) C4'-P energy: -24.613
bonds (distance) P-C4' energy: -24.881
flat angles C4'-P-C4' energy: -35.089
flat angles P-C4'-P energy: -26.897
tors. eta vs tors. theta energy: -50.518
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 373
Temperature: 0.950000
Total energy: -540.951227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.951227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.135932 (E_RNA)
where:
Base-Base interactions energy: -383.911
where: short stacking energy: -157.477
Base-Backbone interact. energy: -0.086
local terms energy: -157.139613
where:
bonds (distance) C4'-P energy: -26.274
bonds (distance) P-C4' energy: -26.602
flat angles C4'-P-C4' energy: -31.646
flat angles P-C4'-P energy: -25.109
tors. eta vs tors. theta energy: -47.509
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 373
Temperature: 1.000000
Total energy: -533.858077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.858077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.226843 (E_RNA)
where:
Base-Base interactions energy: -379.079
where: short stacking energy: -152.390
Base-Backbone interact. energy: -0.002
local terms energy: -155.145660
where:
bonds (distance) C4'-P energy: -21.383
bonds (distance) P-C4' energy: -30.822
flat angles C4'-P-C4' energy: -31.055
flat angles P-C4'-P energy: -25.096
tors. eta vs tors. theta energy: -46.788
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: 4, replica: 10
=====================================
Write number: 373
Temperature: 1.050000
Total energy: -521.876115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.876115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.760034 (E_RNA)
where:
Base-Base interactions energy: -369.331
where: short stacking energy: -143.926
Base-Backbone interact. energy: -0.001
local terms energy: -153.427783
where:
bonds (distance) C4'-P energy: -27.234
bonds (distance) P-C4' energy: -23.455
flat angles C4'-P-C4' energy: -30.534
flat angles P-C4'-P energy: -25.131
tors. eta vs tors. theta energy: -47.073
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: 5, replica: 8
=====================================
Write number: 373
Temperature: 1.100000
Total energy: -523.725228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.725228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.839131 (E_RNA)
where:
Base-Base interactions energy: -367.404
where: short stacking energy: -143.230
Base-Backbone interact. energy: -0.659
local terms energy: -155.776277
where:
bonds (distance) C4'-P energy: -28.955
bonds (distance) P-C4' energy: -26.356
flat angles C4'-P-C4' energy: -31.448
flat angles P-C4'-P energy: -21.600
tors. eta vs tors. theta energy: -47.418
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 373
Temperature: 1.150000
Total energy: -516.926038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.926038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.122798 (E_RNA)
where:
Base-Base interactions energy: -365.773
where: short stacking energy: -144.928
Base-Backbone interact. energy: -0.158
local terms energy: -151.200443
where:
bonds (distance) C4'-P energy: -24.417
bonds (distance) P-C4' energy: -28.548
flat angles C4'-P-C4' energy: -28.420
flat angles P-C4'-P energy: -22.522
tors. eta vs tors. theta energy: -47.294
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 373
Temperature: 1.200000
Total energy: -496.629094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.629094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.081386 (E_RNA)
where:
Base-Base interactions energy: -360.754
where: short stacking energy: -136.385
Base-Backbone interact. energy: -0.018
local terms energy: -137.308991
where:
bonds (distance) C4'-P energy: -24.906
bonds (distance) P-C4' energy: -22.104
flat angles C4'-P-C4' energy: -25.015
flat angles P-C4'-P energy: -19.334
tors. eta vs tors. theta energy: -45.950
Dist. restrs. and SS energy: 1.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 373
Temperature: 1.250000
Total energy: -494.430589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.430589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.153022 (E_RNA)
where:
Base-Base interactions energy: -359.804
where: short stacking energy: -139.306
Base-Backbone interact. energy: -0.007
local terms energy: -135.341885
where:
bonds (distance) C4'-P energy: -18.361
bonds (distance) P-C4' energy: -23.672
flat angles C4'-P-C4' energy: -29.955
flat angles P-C4'-P energy: -21.185
tors. eta vs tors. theta energy: -42.169
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: 9, replica: 1
=====================================
Write number: 373
Temperature: 1.300000
Total energy: -470.200162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.200162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.249326 (E_RNA)
where:
Base-Base interactions energy: -332.245
where: short stacking energy: -125.205
Base-Backbone interact. energy: -0.015
local terms energy: -138.989358
where:
bonds (distance) C4'-P energy: -25.679
bonds (distance) P-C4' energy: -26.785
flat angles C4'-P-C4' energy: -26.840
flat angles P-C4'-P energy: -15.422
tors. eta vs tors. theta energy: -44.263
Dist. restrs. and SS energy: 1.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 373
Temperature: 1.350000
Total energy: -401.735969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.735969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.811472 (E_RNA)
where:
Base-Base interactions energy: -293.874
where: short stacking energy: -108.240
Base-Backbone interact. energy: -1.786
local terms energy: -108.151005
where:
bonds (distance) C4'-P energy: -20.145
bonds (distance) P-C4' energy: -22.541
flat angles C4'-P-C4' energy: -23.975
flat angles P-C4'-P energy: -13.952
tors. eta vs tors. theta energy: -27.537
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: 2
=====================================
Write number: 374
Temperature: 0.900000
Total energy: -555.933028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.933028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.145691 (E_RNA)
where:
Base-Base interactions energy: -385.677
where: short stacking energy: -149.042
Base-Backbone interact. energy: -0.002
local terms energy: -170.467638
where:
bonds (distance) C4'-P energy: -34.121
bonds (distance) P-C4' energy: -25.909
flat angles C4'-P-C4' energy: -31.932
flat angles P-C4'-P energy: -27.354
tors. eta vs tors. theta energy: -51.153
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 374
Temperature: 0.950000
Total energy: -548.637733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.637733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.784416 (E_RNA)
where:
Base-Base interactions energy: -380.230
where: short stacking energy: -151.918
Base-Backbone interact. energy: -0.003
local terms energy: -169.944404
where:
bonds (distance) C4'-P energy: -32.854
bonds (distance) P-C4' energy: -32.160
flat angles C4'-P-C4' energy: -31.262
flat angles P-C4'-P energy: -25.709
tors. eta vs tors. theta energy: -47.959
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.393 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 374
Temperature: 1.000000
Total energy: -525.661071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.661071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.402296 (E_RNA)
where:
Base-Base interactions energy: -375.196
where: short stacking energy: -150.460
Base-Backbone interact. energy: -0.223
local terms energy: -150.983024
where:
bonds (distance) C4'-P energy: -22.155
bonds (distance) P-C4' energy: -26.280
flat angles C4'-P-C4' energy: -33.289
flat angles P-C4'-P energy: -23.028
tors. eta vs tors. theta energy: -46.230
Dist. restrs. and SS energy: 0.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 374
Temperature: 1.050000
Total energy: -514.485733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.485733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.082425 (E_RNA)
where:
Base-Base interactions energy: -359.350
where: short stacking energy: -139.251
Base-Backbone interact. energy: -0.047
local terms energy: -156.826555
where:
bonds (distance) C4'-P energy: -28.552
bonds (distance) P-C4' energy: -27.555
flat angles C4'-P-C4' energy: -30.974
flat angles P-C4'-P energy: -21.904
tors. eta vs tors. theta energy: -47.842
Dist. restrs. and SS energy: 0.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.141 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 374
Temperature: 1.100000
Total energy: -513.078481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.078481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.403301 (E_RNA)
where:
Base-Base interactions energy: -372.991
where: short stacking energy: -145.179
Base-Backbone interact. energy: -0.296
local terms energy: -140.992685
where:
bonds (distance) C4'-P energy: -27.563
bonds (distance) P-C4' energy: -15.918
flat angles C4'-P-C4' energy: -28.411
flat angles P-C4'-P energy: -21.518
tors. eta vs tors. theta energy: -47.583
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.877 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 374
Temperature: 1.150000
Total energy: -505.246934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.246934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.586844 (E_RNA)
where:
Base-Base interactions energy: -362.075
where: short stacking energy: -145.023
Base-Backbone interact. energy: -0.003
local terms energy: -143.508773
where:
bonds (distance) C4'-P energy: -21.971
bonds (distance) P-C4' energy: -25.809
flat angles C4'-P-C4' energy: -28.346
flat angles P-C4'-P energy: -19.132
tors. eta vs tors. theta energy: -48.251
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 374
Temperature: 1.200000
Total energy: -502.634322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.634322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.247132 (E_RNA)
where:
Base-Base interactions energy: -355.577
where: short stacking energy: -127.734
Base-Backbone interact. energy: -0.642
local terms energy: -148.000877
where:
bonds (distance) C4'-P energy: -29.484
bonds (distance) P-C4' energy: -26.042
flat angles C4'-P-C4' energy: -27.620
flat angles P-C4'-P energy: -20.359
tors. eta vs tors. theta energy: -44.495
Dist. restrs. and SS energy: 0.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 374
Temperature: 1.250000
Total energy: -496.388420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.388420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.772518 (E_RNA)
where:
Base-Base interactions energy: -365.849
where: short stacking energy: -137.874
Base-Backbone interact. energy: -0.004
local terms energy: -130.919226
where:
bonds (distance) C4'-P energy: -23.171
bonds (distance) P-C4' energy: -18.753
flat angles C4'-P-C4' energy: -26.347
flat angles P-C4'-P energy: -15.074
tors. eta vs tors. theta energy: -47.574
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 374
Temperature: 1.300000
Total energy: -496.166746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.166746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.673947 (E_RNA)
where:
Base-Base interactions energy: -349.820
where: short stacking energy: -140.624
Base-Backbone interact. energy: -0.002
local terms energy: -146.852342
where:
bonds (distance) C4'-P energy: -26.561
bonds (distance) P-C4' energy: -27.863
flat angles C4'-P-C4' energy: -31.515
flat angles P-C4'-P energy: -17.279
tors. eta vs tors. theta energy: -43.634
Dist. restrs. and SS energy: 0.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 374
Temperature: 1.350000
Total energy: -401.444090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.444090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.677227 (E_RNA)
where:
Base-Base interactions energy: -290.640
where: short stacking energy: -103.687
Base-Backbone interact. energy: 1.256
local terms energy: -115.293224
where:
bonds (distance) C4'-P energy: -19.804
bonds (distance) P-C4' energy: -22.010
flat angles C4'-P-C4' energy: -19.846
flat angles P-C4'-P energy: -18.289
tors. eta vs tors. theta energy: -35.345
Dist. restrs. and SS energy: 3.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 375
Temperature: 0.900000
Total energy: -546.684469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.684469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.265298 (E_RNA)
where:
Base-Base interactions energy: -386.238
where: short stacking energy: -151.126
Base-Backbone interact. energy: -0.017
local terms energy: -161.010090
where:
bonds (distance) C4'-P energy: -25.575
bonds (distance) P-C4' energy: -30.581
flat angles C4'-P-C4' energy: -32.850
flat angles P-C4'-P energy: -25.328
tors. eta vs tors. theta energy: -46.676
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 375
Temperature: 0.950000
Total energy: -543.884346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.884346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.082144 (E_RNA)
where:
Base-Base interactions energy: -379.443
where: short stacking energy: -152.390
Base-Backbone interact. energy: -0.002
local terms energy: -164.636702
where:
bonds (distance) C4'-P energy: -25.586
bonds (distance) P-C4' energy: -31.286
flat angles C4'-P-C4' energy: -30.245
flat angles P-C4'-P energy: -26.116
tors. eta vs tors. theta energy: -51.403
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 375
Temperature: 1.000000
Total energy: -541.079090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.079090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.850750 (E_RNA)
where:
Base-Base interactions energy: -386.499
where: short stacking energy: -151.555
Base-Backbone interact. energy: -0.004
local terms energy: -155.347713
where:
bonds (distance) C4'-P energy: -23.224
bonds (distance) P-C4' energy: -27.251
flat angles C4'-P-C4' energy: -32.628
flat angles P-C4'-P energy: -23.283
tors. eta vs tors. theta energy: -48.962
Dist. restrs. and SS energy: 0.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 375
Temperature: 1.050000
Total energy: -522.389204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.389204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.044176 (E_RNA)
where:
Base-Base interactions energy: -377.964
where: short stacking energy: -147.395
Base-Backbone interact. energy: 0.843
local terms energy: -146.441517
where:
bonds (distance) C4'-P energy: -20.145
bonds (distance) P-C4' energy: -25.023
flat angles C4'-P-C4' energy: -31.363
flat angles P-C4'-P energy: -21.085
tors. eta vs tors. theta energy: -48.826
Dist. restrs. and SS energy: 0.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 375
Temperature: 1.100000
Total energy: -513.164126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.164126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.380110 (E_RNA)
where:
Base-Base interactions energy: -369.126
where: short stacking energy: -143.011
Base-Backbone interact. energy: -0.009
local terms energy: -145.245357
where:
bonds (distance) C4'-P energy: -29.040
bonds (distance) P-C4' energy: -21.131
flat angles C4'-P-C4' energy: -26.823
flat angles P-C4'-P energy: -23.409
tors. eta vs tors. theta energy: -44.842
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: 6, replica: 6
=====================================
Write number: 375
Temperature: 1.150000
Total energy: -500.262163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.262163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.005399 (E_RNA)
where:
Base-Base interactions energy: -367.200
where: short stacking energy: -142.449
Base-Backbone interact. energy: 1.651
local terms energy: -135.457006
where:
bonds (distance) C4'-P energy: -25.431
bonds (distance) P-C4' energy: -16.533
flat angles C4'-P-C4' energy: -26.930
flat angles P-C4'-P energy: -19.549
tors. eta vs tors. theta energy: -47.014
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: 7, replica: 8
=====================================
Write number: 375
Temperature: 1.200000
Total energy: -496.934456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.934456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.202566 (E_RNA)
where:
Base-Base interactions energy: -361.475
where: short stacking energy: -136.059
Base-Backbone interact. energy: -0.637
local terms energy: -135.090333
where:
bonds (distance) C4'-P energy: -18.039
bonds (distance) P-C4' energy: -23.710
flat angles C4'-P-C4' energy: -28.362
flat angles P-C4'-P energy: -18.753
tors. eta vs tors. theta energy: -46.227
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 375
Temperature: 1.250000
Total energy: -492.864192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.864192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.959348 (E_RNA)
where:
Base-Base interactions energy: -355.574
where: short stacking energy: -129.685
Base-Backbone interact. energy: -0.094
local terms energy: -138.368128
where:
bonds (distance) C4'-P energy: -29.757
bonds (distance) P-C4' energy: -20.897
flat angles C4'-P-C4' energy: -30.408
flat angles P-C4'-P energy: -13.565
tors. eta vs tors. theta energy: -43.740
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.077 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 375
Temperature: 1.300000
Total energy: -490.239581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.239581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.681884 (E_RNA)
where:
Base-Base interactions energy: -353.944
where: short stacking energy: -134.955
Base-Backbone interact. energy: -0.026
local terms energy: -137.818816
where:
bonds (distance) C4'-P energy: -16.680
bonds (distance) P-C4' energy: -26.167
flat angles C4'-P-C4' energy: -29.720
flat angles P-C4'-P energy: -18.772
tors. eta vs tors. theta energy: -46.480
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.107 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 375
Temperature: 1.350000
Total energy: -404.433284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.433284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.302444 (E_RNA)
where:
Base-Base interactions energy: -289.085
where: short stacking energy: -110.074
Base-Backbone interact. energy: -0.980
local terms energy: -123.237100
where:
bonds (distance) C4'-P energy: -25.837
bonds (distance) P-C4' energy: -18.567
flat angles C4'-P-C4' energy: -31.951
flat angles P-C4'-P energy: -16.347
tors. eta vs tors. theta energy: -30.536
Dist. restrs. and SS energy: 8.869 (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: 2
=====================================
Write number: 376
Temperature: 0.900000
Total energy: -553.478595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.478595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.899986 (E_RNA)
where:
Base-Base interactions energy: -386.633
where: short stacking energy: -149.770
Base-Backbone interact. energy: -0.021
local terms energy: -167.245890
where:
bonds (distance) C4'-P energy: -28.027
bonds (distance) P-C4' energy: -30.812
flat angles C4'-P-C4' energy: -31.929
flat angles P-C4'-P energy: -25.482
tors. eta vs tors. theta energy: -50.996
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 376
Temperature: 0.950000
Total energy: -541.375075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.375075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.542344 (E_RNA)
where:
Base-Base interactions energy: -385.259
where: short stacking energy: -153.493
Base-Backbone interact. energy: -0.000
local terms energy: -156.282991
where:
bonds (distance) C4'-P energy: -28.739
bonds (distance) P-C4' energy: -25.927
flat angles C4'-P-C4' energy: -29.858
flat angles P-C4'-P energy: -24.390
tors. eta vs tors. theta energy: -47.370
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 376
Temperature: 1.000000
Total energy: -535.165913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.165913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.147284 (E_RNA)
where:
Base-Base interactions energy: -376.534
where: short stacking energy: -142.646
Base-Backbone interact. energy: -0.001
local terms energy: -159.612371
where:
bonds (distance) C4'-P energy: -28.102
bonds (distance) P-C4' energy: -31.893
flat angles C4'-P-C4' energy: -30.169
flat angles P-C4'-P energy: -20.558
tors. eta vs tors. theta energy: -48.889
Dist. restrs. and SS energy: 0.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 376
Temperature: 1.050000
Total energy: -536.271532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.271532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.555359 (E_RNA)
where:
Base-Base interactions energy: -380.922
where: short stacking energy: -149.073
Base-Backbone interact. energy: -0.001
local terms energy: -155.631913
where:
bonds (distance) C4'-P energy: -23.444
bonds (distance) P-C4' energy: -30.383
flat angles C4'-P-C4' energy: -29.839
flat angles P-C4'-P energy: -24.407
tors. eta vs tors. theta energy: -47.559
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 376
Temperature: 1.100000
Total energy: -516.919398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.919398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.953655 (E_RNA)
where:
Base-Base interactions energy: -371.130
where: short stacking energy: -145.565
Base-Backbone interact. energy: 1.782
local terms energy: -147.605347
where:
bonds (distance) C4'-P energy: -24.982
bonds (distance) P-C4' energy: -26.063
flat angles C4'-P-C4' energy: -30.440
flat angles P-C4'-P energy: -19.099
tors. eta vs tors. theta energy: -47.020
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 376
Temperature: 1.150000
Total energy: -489.140441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.140441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.673120 (E_RNA)
where:
Base-Base interactions energy: -357.332
where: short stacking energy: -140.366
Base-Backbone interact. energy: -0.045
local terms energy: -132.296125
where:
bonds (distance) C4'-P energy: -21.874
bonds (distance) P-C4' energy: -23.856
flat angles C4'-P-C4' energy: -24.357
flat angles P-C4'-P energy: -21.980
tors. eta vs tors. theta energy: -40.230
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 376
Temperature: 1.200000
Total energy: -505.933394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.933394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.302631 (E_RNA)
where:
Base-Base interactions energy: -361.777
where: short stacking energy: -138.756
Base-Backbone interact. energy: -0.077
local terms energy: -145.319352
where:
bonds (distance) C4'-P energy: -21.830
bonds (distance) P-C4' energy: -25.124
flat angles C4'-P-C4' energy: -32.145
flat angles P-C4'-P energy: -22.743
tors. eta vs tors. theta energy: -43.477
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 376
Temperature: 1.250000
Total energy: -486.868670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.868670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.568373 (E_RNA)
where:
Base-Base interactions energy: -339.624
where: short stacking energy: -128.938
Base-Backbone interact. energy: -0.002
local terms energy: -147.942146
where:
bonds (distance) C4'-P energy: -22.119
bonds (distance) P-C4' energy: -26.879
flat angles C4'-P-C4' energy: -33.818
flat angles P-C4'-P energy: -23.171
tors. eta vs tors. theta energy: -41.955
Dist. restrs. and SS energy: 0.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 376
Temperature: 1.300000
Total energy: -502.513303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.513303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.489116 (E_RNA)
where:
Base-Base interactions energy: -362.630
where: short stacking energy: -143.288
Base-Backbone interact. energy: -0.003
local terms energy: -140.856193
where:
bonds (distance) C4'-P energy: -27.241
bonds (distance) P-C4' energy: -18.843
flat angles C4'-P-C4' energy: -25.286
flat angles P-C4'-P energy: -22.456
tors. eta vs tors. theta energy: -47.031
Dist. restrs. and SS energy: 0.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 376
Temperature: 1.350000
Total energy: -400.463612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.463612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.596461 (E_RNA)
where:
Base-Base interactions energy: -295.056
where: short stacking energy: -104.308
Base-Backbone interact. energy: -0.191
local terms energy: -109.348656
where:
bonds (distance) C4'-P energy: -20.414
bonds (distance) P-C4' energy: -20.639
flat angles C4'-P-C4' energy: -24.181
flat angles P-C4'-P energy: -14.221
tors. eta vs tors. theta energy: -29.894
Dist. restrs. and SS energy: 4.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 377
Temperature: 0.900000
Total energy: -551.720839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.720839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.865912 (E_RNA)
where:
Base-Base interactions energy: -391.125
where: short stacking energy: -154.607
Base-Backbone interact. energy: -0.004
local terms energy: -160.737128
where:
bonds (distance) C4'-P energy: -29.216
bonds (distance) P-C4' energy: -24.189
flat angles C4'-P-C4' energy: -32.736
flat angles P-C4'-P energy: -24.419
tors. eta vs tors. theta energy: -50.177
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 377
Temperature: 0.950000
Total energy: -541.892944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.892944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.118681 (E_RNA)
where:
Base-Base interactions energy: -382.680
where: short stacking energy: -146.637
Base-Backbone interact. energy: -0.007
local terms energy: -160.431850
where:
bonds (distance) C4'-P energy: -26.697
bonds (distance) P-C4' energy: -30.578
flat angles C4'-P-C4' energy: -27.799
flat angles P-C4'-P energy: -24.750
tors. eta vs tors. theta energy: -50.608
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: 3, replica: 10
=====================================
Write number: 377
Temperature: 1.000000
Total energy: -533.716521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.716521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.883026 (E_RNA)
where:
Base-Base interactions energy: -380.408
where: short stacking energy: -149.485
Base-Backbone interact. energy: -0.114
local terms energy: -153.361432
where:
bonds (distance) C4'-P energy: -19.671
bonds (distance) P-C4' energy: -26.151
flat angles C4'-P-C4' energy: -32.832
flat angles P-C4'-P energy: -24.376
tors. eta vs tors. theta energy: -50.331
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 377
Temperature: 1.050000
Total energy: -523.551185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.551185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.159194 (E_RNA)
where:
Base-Base interactions energy: -374.225
where: short stacking energy: -147.823
Base-Backbone interact. energy: -0.014
local terms energy: -149.920606
where:
bonds (distance) C4'-P energy: -18.543
bonds (distance) P-C4' energy: -33.436
flat angles C4'-P-C4' energy: -32.054
flat angles P-C4'-P energy: -19.707
tors. eta vs tors. theta energy: -46.180
Dist. restrs. and SS energy: 0.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 377
Temperature: 1.100000
Total energy: -527.140244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.140244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.299622 (E_RNA)
where:
Base-Base interactions energy: -367.769
where: short stacking energy: -136.732
Base-Backbone interact. energy: -0.006
local terms energy: -159.524045
where:
bonds (distance) C4'-P energy: -27.397
bonds (distance) P-C4' energy: -24.423
flat angles C4'-P-C4' energy: -33.944
flat angles P-C4'-P energy: -25.194
tors. eta vs tors. theta energy: -48.567
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 377
Temperature: 1.150000
Total energy: -514.334170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.334170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.832342 (E_RNA)
where:
Base-Base interactions energy: -372.669
where: short stacking energy: -151.468
Base-Backbone interact. energy: -0.007
local terms energy: -142.156386
where:
bonds (distance) C4'-P energy: -23.320
bonds (distance) P-C4' energy: -23.610
flat angles C4'-P-C4' energy: -29.008
flat angles P-C4'-P energy: -18.839
tors. eta vs tors. theta energy: -47.379
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: 7, replica: 4
=====================================
Write number: 377
Temperature: 1.200000
Total energy: -496.601521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.601521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.137293 (E_RNA)
where:
Base-Base interactions energy: -355.090
where: short stacking energy: -138.328
Base-Backbone interact. energy: -0.176
local terms energy: -141.871270
where:
bonds (distance) C4'-P energy: -23.396
bonds (distance) P-C4' energy: -28.144
flat angles C4'-P-C4' energy: -22.333
flat angles P-C4'-P energy: -21.294
tors. eta vs tors. theta energy: -46.704
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: 8, replica: 9
=====================================
Write number: 377
Temperature: 1.250000
Total energy: -497.921477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.921477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.888739 (E_RNA)
where:
Base-Base interactions energy: -351.822
where: short stacking energy: -137.014
Base-Backbone interact. energy: -0.085
local terms energy: -146.982022
where:
bonds (distance) C4'-P energy: -22.854
bonds (distance) P-C4' energy: -31.765
flat angles C4'-P-C4' energy: -26.637
flat angles P-C4'-P energy: -23.268
tors. eta vs tors. theta energy: -42.459
Dist. restrs. and SS energy: 0.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 377
Temperature: 1.300000
Total energy: -478.788799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.788799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.553631 (E_RNA)
where:
Base-Base interactions energy: -339.924
where: short stacking energy: -128.862
Base-Backbone interact. energy: -0.201
local terms energy: -139.428327
where:
bonds (distance) C4'-P energy: -22.664
bonds (distance) P-C4' energy: -30.668
flat angles C4'-P-C4' energy: -25.307
flat angles P-C4'-P energy: -18.853
tors. eta vs tors. theta energy: -41.936
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: 10, replica: 7
=====================================
Write number: 377
Temperature: 1.350000
Total energy: -378.613929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.613929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.767835 (E_RNA)
where:
Base-Base interactions energy: -273.051
where: short stacking energy: -100.208
Base-Backbone interact. energy: 0.388
local terms energy: -108.104526
where:
bonds (distance) C4'-P energy: -23.142
bonds (distance) P-C4' energy: -24.206
flat angles C4'-P-C4' energy: -18.282
flat angles P-C4'-P energy: -13.639
tors. eta vs tors. theta energy: -28.835
Dist. restrs. and SS energy: 2.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 378
Temperature: 0.900000
Total energy: -541.216919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.216919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.670419 (E_RNA)
where:
Base-Base interactions energy: -389.889
where: short stacking energy: -152.524
Base-Backbone interact. energy: -0.403
local terms energy: -151.378582
where:
bonds (distance) C4'-P energy: -26.863
bonds (distance) P-C4' energy: -22.409
flat angles C4'-P-C4' energy: -31.861
flat angles P-C4'-P energy: -21.500
tors. eta vs tors. theta energy: -48.745
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: 2, replica: 2
=====================================
Write number: 378
Temperature: 0.950000
Total energy: -549.928145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.928145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.299433 (E_RNA)
where:
Base-Base interactions energy: -392.086
where: short stacking energy: -159.471
Base-Backbone interact. energy: -0.013
local terms energy: -159.199768
where:
bonds (distance) C4'-P energy: -22.830
bonds (distance) P-C4' energy: -32.754
flat angles C4'-P-C4' energy: -29.991
flat angles P-C4'-P energy: -23.119
tors. eta vs tors. theta energy: -50.505
Dist. restrs. and SS energy: 1.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 378
Temperature: 1.000000
Total energy: -536.335499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.335499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.502910 (E_RNA)
where:
Base-Base interactions energy: -378.563
where: short stacking energy: -144.216
Base-Backbone interact. energy: -0.786
local terms energy: -157.153708
where:
bonds (distance) C4'-P energy: -25.303
bonds (distance) P-C4' energy: -26.116
flat angles C4'-P-C4' energy: -31.989
flat angles P-C4'-P energy: -24.840
tors. eta vs tors. theta energy: -48.907
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 378
Temperature: 1.050000
Total energy: -515.392580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.392580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.998356 (E_RNA)
where:
Base-Base interactions energy: -362.765
where: short stacking energy: -141.895
Base-Backbone interact. energy: -0.042
local terms energy: -153.191238
where:
bonds (distance) C4'-P energy: -27.500
bonds (distance) P-C4' energy: -25.635
flat angles C4'-P-C4' energy: -30.256
flat angles P-C4'-P energy: -26.623
tors. eta vs tors. theta energy: -43.178
Dist. restrs. and SS energy: 0.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 378
Temperature: 1.100000
Total energy: -531.453617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.453617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.540237 (E_RNA)
where:
Base-Base interactions energy: -376.384
where: short stacking energy: -142.253
Base-Backbone interact. energy: 1.922
local terms energy: -157.078125
where:
bonds (distance) C4'-P energy: -28.969
bonds (distance) P-C4' energy: -26.688
flat angles C4'-P-C4' energy: -29.364
flat angles P-C4'-P energy: -23.710
tors. eta vs tors. theta energy: -48.347
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 378
Temperature: 1.150000
Total energy: -513.459693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.459693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.025189 (E_RNA)
where:
Base-Base interactions energy: -370.331
where: short stacking energy: -144.226
Base-Backbone interact. energy: -0.039
local terms energy: -143.744060
where:
bonds (distance) C4'-P energy: -26.728
bonds (distance) P-C4' energy: -15.727
flat angles C4'-P-C4' energy: -31.693
flat angles P-C4'-P energy: -24.405
tors. eta vs tors. theta energy: -45.191
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 378
Temperature: 1.200000
Total energy: -492.546479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.546479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.388038 (E_RNA)
where:
Base-Base interactions energy: -358.161
where: short stacking energy: -143.783
Base-Backbone interact. energy: -0.182
local terms energy: -135.045294
where:
bonds (distance) C4'-P energy: -26.458
bonds (distance) P-C4' energy: -20.044
flat angles C4'-P-C4' energy: -28.282
flat angles P-C4'-P energy: -12.666
tors. eta vs tors. theta energy: -47.595
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: 8, replica: 4
=====================================
Write number: 378
Temperature: 1.250000
Total energy: -481.541932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.541932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.261381 (E_RNA)
where:
Base-Base interactions energy: -359.142
where: short stacking energy: -138.286
Base-Backbone interact. energy: -0.162
local terms energy: -122.956832
where:
bonds (distance) C4'-P energy: -8.653
bonds (distance) P-C4' energy: -18.207
flat angles C4'-P-C4' energy: -27.931
flat angles P-C4'-P energy: -22.275
tors. eta vs tors. theta energy: -45.891
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: 9, replica: 8
=====================================
Write number: 378
Temperature: 1.300000
Total energy: -491.561256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.561256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.052916 (E_RNA)
where:
Base-Base interactions energy: -363.053
where: short stacking energy: -142.320
Base-Backbone interact. energy: -0.054
local terms energy: -128.945595
where:
bonds (distance) C4'-P energy: -23.022
bonds (distance) P-C4' energy: -19.659
flat angles C4'-P-C4' energy: -20.815
flat angles P-C4'-P energy: -13.856
tors. eta vs tors. theta energy: -51.594
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: 10, replica: 7
=====================================
Write number: 378
Temperature: 1.350000
Total energy: -357.958083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.958083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.074179 (E_RNA)
where:
Base-Base interactions energy: -245.623
where: short stacking energy: -85.110
Base-Backbone interact. energy: -0.082
local terms energy: -119.369511
where:
bonds (distance) C4'-P energy: -25.444
bonds (distance) P-C4' energy: -24.335
flat angles C4'-P-C4' energy: -23.245
flat angles P-C4'-P energy: -21.301
tors. eta vs tors. theta energy: -25.044
Dist. restrs. and SS energy: 7.116 (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: 379
Temperature: 0.900000
Total energy: -542.224620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.224620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.859621 (E_RNA)
where:
Base-Base interactions energy: -383.832
where: short stacking energy: -154.951
Base-Backbone interact. energy: -0.002
local terms energy: -159.025872
where:
bonds (distance) C4'-P energy: -22.844
bonds (distance) P-C4' energy: -26.582
flat angles C4'-P-C4' energy: -33.115
flat angles P-C4'-P energy: -24.847
tors. eta vs tors. theta energy: -51.638
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: 2, replica: 3
=====================================
Write number: 379
Temperature: 0.950000
Total energy: -537.120264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.120264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.457160 (E_RNA)
where:
Base-Base interactions energy: -375.918
where: short stacking energy: -150.905
Base-Backbone interact. energy: -0.043
local terms energy: -161.496224
where:
bonds (distance) C4'-P energy: -29.450
bonds (distance) P-C4' energy: -28.376
flat angles C4'-P-C4' energy: -33.183
flat angles P-C4'-P energy: -23.617
tors. eta vs tors. theta energy: -46.870
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 379
Temperature: 1.000000
Total energy: -532.587232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.587232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.762462 (E_RNA)
where:
Base-Base interactions energy: -372.911
where: short stacking energy: -145.365
Base-Backbone interact. energy: -0.016
local terms energy: -159.835472
where:
bonds (distance) C4'-P energy: -28.615
bonds (distance) P-C4' energy: -30.463
flat angles C4'-P-C4' energy: -33.455
flat angles P-C4'-P energy: -20.268
tors. eta vs tors. theta energy: -47.035
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 379
Temperature: 1.050000
Total energy: -514.463263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.463263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.497271 (E_RNA)
where:
Base-Base interactions energy: -365.608
where: short stacking energy: -144.922
Base-Backbone interact. energy: -0.007
local terms energy: -150.882407
where:
bonds (distance) C4'-P energy: -24.724
bonds (distance) P-C4' energy: -26.906
flat angles C4'-P-C4' energy: -30.041
flat angles P-C4'-P energy: -24.446
tors. eta vs tors. theta energy: -44.766
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: 5, replica: 6
=====================================
Write number: 379
Temperature: 1.100000
Total energy: -515.287970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.287970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.013493 (E_RNA)
where:
Base-Base interactions energy: -365.319
where: short stacking energy: -144.868
Base-Backbone interact. energy: -0.009
local terms energy: -150.685697
where:
bonds (distance) C4'-P energy: -22.891
bonds (distance) P-C4' energy: -26.307
flat angles C4'-P-C4' energy: -30.922
flat angles P-C4'-P energy: -24.334
tors. eta vs tors. theta energy: -46.231
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: 6, replica: 1
=====================================
Write number: 379
Temperature: 1.150000
Total energy: -509.548417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.548417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.114670 (E_RNA)
where:
Base-Base interactions energy: -363.532
where: short stacking energy: -141.188
Base-Backbone interact. energy: -0.253
local terms energy: -147.329678
where:
bonds (distance) C4'-P energy: -23.175
bonds (distance) P-C4' energy: -35.136
flat angles C4'-P-C4' energy: -28.156
flat angles P-C4'-P energy: -14.933
tors. eta vs tors. theta energy: -45.930
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: 9
=====================================
Write number: 379
Temperature: 1.200000
Total energy: -489.275036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.275036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.832782 (E_RNA)
where:
Base-Base interactions energy: -368.491
where: short stacking energy: -137.678
Base-Backbone interact. energy: 0.867
local terms energy: -122.209141
where:
bonds (distance) C4'-P energy: -22.142
bonds (distance) P-C4' energy: -16.325
flat angles C4'-P-C4' energy: -26.408
flat angles P-C4'-P energy: -11.527
tors. eta vs tors. theta energy: -45.808
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 379
Temperature: 1.250000
Total energy: -501.008906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.008906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.435502 (E_RNA)
where:
Base-Base interactions energy: -360.777
where: short stacking energy: -135.429
Base-Backbone interact. energy: -0.003
local terms energy: -140.655676
where:
bonds (distance) C4'-P energy: -18.511
bonds (distance) P-C4' energy: -33.627
flat angles C4'-P-C4' energy: -22.013
flat angles P-C4'-P energy: -24.566
tors. eta vs tors. theta energy: -41.938
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 379
Temperature: 1.300000
Total energy: -466.046483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.046483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.644905 (E_RNA)
where:
Base-Base interactions energy: -337.345
where: short stacking energy: -136.240
Base-Backbone interact. energy: -0.002
local terms energy: -129.297379
where:
bonds (distance) C4'-P energy: -24.471
bonds (distance) P-C4' energy: -21.892
flat angles C4'-P-C4' energy: -22.610
flat angles P-C4'-P energy: -16.132
tors. eta vs tors. theta energy: -44.193
Dist. restrs. and SS energy: 0.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 379
Temperature: 1.350000
Total energy: -384.577834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.577834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.945849 (E_RNA)
where:
Base-Base interactions energy: -276.733
where: short stacking energy: -95.084
Base-Backbone interact. energy: 0.626
local terms energy: -115.839416
where:
bonds (distance) C4'-P energy: -18.026
bonds (distance) P-C4' energy: -27.074
flat angles C4'-P-C4' energy: -26.928
flat angles P-C4'-P energy: -15.477
tors. eta vs tors. theta energy: -28.335
Dist. restrs. and SS energy: 7.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 380
Temperature: 0.900000
Total energy: -548.004645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.004645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.236421 (E_RNA)
where:
Base-Base interactions energy: -385.919
where: short stacking energy: -151.017
Base-Backbone interact. energy: -0.385
local terms energy: -161.932756
where:
bonds (distance) C4'-P energy: -28.595
bonds (distance) P-C4' energy: -30.991
flat angles C4'-P-C4' energy: -30.730
flat angles P-C4'-P energy: -24.530
tors. eta vs tors. theta energy: -47.086
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 380
Temperature: 0.950000
Total energy: -545.982171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.982171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.197891 (E_RNA)
where:
Base-Base interactions energy: -393.080
where: short stacking energy: -156.443
Base-Backbone interact. energy: -0.008
local terms energy: -153.109717
where:
bonds (distance) C4'-P energy: -24.391
bonds (distance) P-C4' energy: -28.213
flat angles C4'-P-C4' energy: -27.651
flat angles P-C4'-P energy: -22.929
tors. eta vs tors. theta energy: -49.926
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 380
Temperature: 1.000000
Total energy: -527.238063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.238063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.584991 (E_RNA)
where:
Base-Base interactions energy: -374.060
where: short stacking energy: -143.706
Base-Backbone interact. energy: -0.014
local terms energy: -153.510837
where:
bonds (distance) C4'-P energy: -20.074
bonds (distance) P-C4' energy: -30.682
flat angles C4'-P-C4' energy: -30.275
flat angles P-C4'-P energy: -26.622
tors. eta vs tors. theta energy: -45.857
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 380
Temperature: 1.050000
Total energy: -528.131055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.131055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.478997 (E_RNA)
where:
Base-Base interactions energy: -365.063
where: short stacking energy: -139.236
Base-Backbone interact. energy: -0.009
local terms energy: -164.407021
where:
bonds (distance) C4'-P energy: -33.464
bonds (distance) P-C4' energy: -32.399
flat angles C4'-P-C4' energy: -27.630
flat angles P-C4'-P energy: -22.268
tors. eta vs tors. theta energy: -48.646
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: 6
=====================================
Write number: 380
Temperature: 1.100000
Total energy: -512.099226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.099226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.602419 (E_RNA)
where:
Base-Base interactions energy: -367.050
where: short stacking energy: -138.910
Base-Backbone interact. energy: -0.004
local terms energy: -145.548664
where:
bonds (distance) C4'-P energy: -27.186
bonds (distance) P-C4' energy: -22.770
flat angles C4'-P-C4' energy: -29.733
flat angles P-C4'-P energy: -19.038
tors. eta vs tors. theta energy: -46.820
Dist. restrs. and SS energy: 0.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 380
Temperature: 1.150000
Total energy: -510.452067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.452067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.853822 (E_RNA)
where:
Base-Base interactions energy: -369.954
where: short stacking energy: -143.131
Base-Backbone interact. energy: -0.003
local terms energy: -140.897429
where:
bonds (distance) C4'-P energy: -22.330
bonds (distance) P-C4' energy: -22.254
flat angles C4'-P-C4' energy: -29.775
flat angles P-C4'-P energy: -21.390
tors. eta vs tors. theta energy: -45.148
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 380
Temperature: 1.200000
Total energy: -515.191213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.191213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.627124 (E_RNA)
where:
Base-Base interactions energy: -366.467
where: short stacking energy: -141.453
Base-Backbone interact. energy: -0.017
local terms energy: -149.142982
where:
bonds (distance) C4'-P energy: -21.693
bonds (distance) P-C4' energy: -29.597
flat angles C4'-P-C4' energy: -30.775
flat angles P-C4'-P energy: -19.209
tors. eta vs tors. theta energy: -47.868
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 380
Temperature: 1.250000
Total energy: -478.767397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.767397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.890962 (E_RNA)
where:
Base-Base interactions energy: -341.510
where: short stacking energy: -126.729
Base-Backbone interact. energy: -0.148
local terms energy: -138.232125
where:
bonds (distance) C4'-P energy: -31.211
bonds (distance) P-C4' energy: -20.824
flat angles C4'-P-C4' energy: -27.978
flat angles P-C4'-P energy: -16.688
tors. eta vs tors. theta energy: -41.531
Dist. restrs. and SS energy: 1.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 380
Temperature: 1.300000
Total energy: -473.011989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.011989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.106432 (E_RNA)
where:
Base-Base interactions energy: -336.429
where: short stacking energy: -125.228
Base-Backbone interact. energy: -0.101
local terms energy: -137.576685
where:
bonds (distance) C4'-P energy: -28.927
bonds (distance) P-C4' energy: -23.222
flat angles C4'-P-C4' energy: -28.395
flat angles P-C4'-P energy: -13.588
tors. eta vs tors. theta energy: -43.443
Dist. restrs. and SS energy: 1.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 380
Temperature: 1.350000
Total energy: -382.690103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.690103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.000495 (E_RNA)
where:
Base-Base interactions energy: -269.869
where: short stacking energy: -86.101
Base-Backbone interact. energy: -0.411
local terms energy: -116.721289
where:
bonds (distance) C4'-P energy: -25.690
bonds (distance) P-C4' energy: -21.968
flat angles C4'-P-C4' energy: -24.218
flat angles P-C4'-P energy: -18.714
tors. eta vs tors. theta energy: -26.132
Dist. restrs. and SS energy: 4.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 381
Temperature: 0.900000
Total energy: -548.982921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.982921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.548119 (E_RNA)
where:
Base-Base interactions energy: -380.989
where: short stacking energy: -152.260
Base-Backbone interact. energy: -0.006
local terms energy: -168.553655
where:
bonds (distance) C4'-P energy: -33.529
bonds (distance) P-C4' energy: -28.325
flat angles C4'-P-C4' energy: -35.412
flat angles P-C4'-P energy: -23.036
tors. eta vs tors. theta energy: -48.252
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 381
Temperature: 0.950000
Total energy: -550.739865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.739865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.939691 (E_RNA)
where:
Base-Base interactions energy: -387.283
where: short stacking energy: -151.922
Base-Backbone interact. energy: -0.001
local terms energy: -163.655599
where:
bonds (distance) C4'-P energy: -25.180
bonds (distance) P-C4' energy: -30.865
flat angles C4'-P-C4' energy: -31.932
flat angles P-C4'-P energy: -27.836
tors. eta vs tors. theta energy: -47.842
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 381
Temperature: 1.000000
Total energy: -521.274781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.274781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.526805 (E_RNA)
where:
Base-Base interactions energy: -372.696
where: short stacking energy: -140.012
Base-Backbone interact. energy: -0.002
local terms energy: -148.829670
where:
bonds (distance) C4'-P energy: -26.614
bonds (distance) P-C4' energy: -28.961
flat angles C4'-P-C4' energy: -25.513
flat angles P-C4'-P energy: -23.405
tors. eta vs tors. theta energy: -44.337
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 381
Temperature: 1.050000
Total energy: -515.586960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.586960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.801557 (E_RNA)
where:
Base-Base interactions energy: -364.070
where: short stacking energy: -145.921
Base-Backbone interact. energy: -0.003
local terms energy: -151.728431
where:
bonds (distance) C4'-P energy: -16.501
bonds (distance) P-C4' energy: -30.884
flat angles C4'-P-C4' energy: -32.605
flat angles P-C4'-P energy: -21.674
tors. eta vs tors. theta energy: -50.064
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 381
Temperature: 1.100000
Total energy: -527.444554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.444554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.496276 (E_RNA)
where:
Base-Base interactions energy: -374.373
where: short stacking energy: -155.949
Base-Backbone interact. energy: -0.002
local terms energy: -154.121715
where:
bonds (distance) C4'-P energy: -21.490
bonds (distance) P-C4' energy: -31.187
flat angles C4'-P-C4' energy: -30.538
flat angles P-C4'-P energy: -24.442
tors. eta vs tors. theta energy: -46.465
Dist. restrs. and SS energy: 1.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 381
Temperature: 1.150000
Total energy: -500.094607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.094607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.623405 (E_RNA)
where:
Base-Base interactions energy: -356.510
where: short stacking energy: -147.555
Base-Backbone interact. energy: -0.002
local terms energy: -144.245934
where:
bonds (distance) C4'-P energy: -24.031
bonds (distance) P-C4' energy: -22.314
flat angles C4'-P-C4' energy: -30.429
flat angles P-C4'-P energy: -22.964
tors. eta vs tors. theta energy: -44.507
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 381
Temperature: 1.200000
Total energy: -501.472000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.472000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.131032 (E_RNA)
where:
Base-Base interactions energy: -360.062
where: short stacking energy: -146.898
Base-Backbone interact. energy: -0.009
local terms energy: -142.060301
where:
bonds (distance) C4'-P energy: -24.789
bonds (distance) P-C4' energy: -26.767
flat angles C4'-P-C4' energy: -30.332
flat angles P-C4'-P energy: -16.719
tors. eta vs tors. theta energy: -43.453
Dist. restrs. and SS energy: 0.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 381
Temperature: 1.250000
Total energy: -469.779405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.779405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.977354 (E_RNA)
where:
Base-Base interactions energy: -350.278
where: short stacking energy: -127.955
Base-Backbone interact. energy: -0.096
local terms energy: -119.844487
where:
bonds (distance) C4'-P energy: -3.473
bonds (distance) P-C4' energy: -27.606
flat angles C4'-P-C4' energy: -28.793
flat angles P-C4'-P energy: -22.038
tors. eta vs tors. theta energy: -37.935
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 381
Temperature: 1.300000
Total energy: -472.925526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.925526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.704487 (E_RNA)
where:
Base-Base interactions energy: -351.243
where: short stacking energy: -135.030
Base-Backbone interact. energy: -0.007
local terms energy: -122.454096
where:
bonds (distance) C4'-P energy: -22.484
bonds (distance) P-C4' energy: -14.204
flat angles C4'-P-C4' energy: -23.284
flat angles P-C4'-P energy: -17.581
tors. eta vs tors. theta energy: -44.900
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: 10, replica: 7
=====================================
Write number: 381
Temperature: 1.350000
Total energy: -408.744006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.744006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.619273 (E_RNA)
where:
Base-Base interactions energy: -302.851
where: short stacking energy: -110.872
Base-Backbone interact. energy: -0.628
local terms energy: -108.140201
where:
bonds (distance) C4'-P energy: -18.502
bonds (distance) P-C4' energy: -15.730
flat angles C4'-P-C4' energy: -20.673
flat angles P-C4'-P energy: -18.476
tors. eta vs tors. theta energy: -34.760
Dist. restrs. and SS energy: 2.875 (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: 5
=====================================
Write number: 382
Temperature: 0.900000
Total energy: -551.196708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.196708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.378104 (E_RNA)
where:
Base-Base interactions energy: -387.487
where: short stacking energy: -151.063
Base-Backbone interact. energy: -0.001
local terms energy: -163.890011
where:
bonds (distance) C4'-P energy: -28.512
bonds (distance) P-C4' energy: -29.674
flat angles C4'-P-C4' energy: -31.523
flat angles P-C4'-P energy: -23.817
tors. eta vs tors. theta energy: -50.364
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 382
Temperature: 0.950000
Total energy: -542.723950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.723950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.030175 (E_RNA)
where:
Base-Base interactions energy: -397.496
where: short stacking energy: -157.429
Base-Backbone interact. energy: -0.002
local terms energy: -147.145949
where:
bonds (distance) C4'-P energy: -23.156
bonds (distance) P-C4' energy: -20.396
flat angles C4'-P-C4' energy: -28.762
flat angles P-C4'-P energy: -24.960
tors. eta vs tors. theta energy: -49.872
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.614 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 382
Temperature: 1.000000
Total energy: -524.431337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.431337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.661558 (E_RNA)
where:
Base-Base interactions energy: -375.332
where: short stacking energy: -144.216
Base-Backbone interact. energy: -0.015
local terms energy: -149.314006
where:
bonds (distance) C4'-P energy: -23.537
bonds (distance) P-C4' energy: -28.745
flat angles C4'-P-C4' energy: -31.012
flat angles P-C4'-P energy: -20.868
tors. eta vs tors. theta energy: -45.152
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 382
Temperature: 1.050000
Total energy: -524.548861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.548861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.206963 (E_RNA)
where:
Base-Base interactions energy: -369.780
where: short stacking energy: -147.606
Base-Backbone interact. energy: -0.002
local terms energy: -155.425074
where:
bonds (distance) C4'-P energy: -28.025
bonds (distance) P-C4' energy: -26.855
flat angles C4'-P-C4' energy: -30.074
flat angles P-C4'-P energy: -22.558
tors. eta vs tors. theta energy: -47.913
Dist. restrs. and SS energy: 0.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 382
Temperature: 1.100000
Total energy: -513.695824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.695824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.281172 (E_RNA)
where:
Base-Base interactions energy: -357.742
where: short stacking energy: -148.331
Base-Backbone interact. energy: -0.001
local terms energy: -157.628122
where:
bonds (distance) C4'-P energy: -29.255
bonds (distance) P-C4' energy: -28.070
flat angles C4'-P-C4' energy: -28.447
flat angles P-C4'-P energy: -25.801
tors. eta vs tors. theta energy: -46.055
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.090 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 382
Temperature: 1.150000
Total energy: -514.229502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.229502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.438846 (E_RNA)
where:
Base-Base interactions energy: -379.627
where: short stacking energy: -143.695
Base-Backbone interact. energy: -0.003
local terms energy: -135.232646
where:
bonds (distance) C4'-P energy: -11.954
bonds (distance) P-C4' energy: -21.431
flat angles C4'-P-C4' energy: -32.480
flat angles P-C4'-P energy: -21.890
tors. eta vs tors. theta energy: -47.477
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 382
Temperature: 1.200000
Total energy: -509.663354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.663354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.010443 (E_RNA)
where:
Base-Base interactions energy: -359.010
where: short stacking energy: -131.602
Base-Backbone interact. energy: -0.003
local terms energy: -150.997047
where:
bonds (distance) C4'-P energy: -31.236
bonds (distance) P-C4' energy: -24.698
flat angles C4'-P-C4' energy: -28.696
flat angles P-C4'-P energy: -22.730
tors. eta vs tors. theta energy: -43.637
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: 8, replica: 9
=====================================
Write number: 382
Temperature: 1.250000
Total energy: -508.141172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.141172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.642421 (E_RNA)
where:
Base-Base interactions energy: -352.614
where: short stacking energy: -137.985
Base-Backbone interact. energy: -0.001
local terms energy: -156.027643
where:
bonds (distance) C4'-P energy: -28.437
bonds (distance) P-C4' energy: -29.314
flat angles C4'-P-C4' energy: -32.047
flat angles P-C4'-P energy: -22.386
tors. eta vs tors. theta energy: -43.843
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 382
Temperature: 1.300000
Total energy: -464.216941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.216941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.989853 (E_RNA)
where:
Base-Base interactions energy: -338.311
where: short stacking energy: -126.896
Base-Backbone interact. energy: -0.653
local terms energy: -126.025550
where:
bonds (distance) C4'-P energy: -24.298
bonds (distance) P-C4' energy: -16.464
flat angles C4'-P-C4' energy: -24.789
flat angles P-C4'-P energy: -17.252
tors. eta vs tors. theta energy: -43.223
Dist. restrs. and SS energy: 0.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 382
Temperature: 1.350000
Total energy: -413.529695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.529695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.756869 (E_RNA)
where:
Base-Base interactions energy: -320.078
where: short stacking energy: -118.560
Base-Backbone interact. energy: -0.624
local terms energy: -96.054954
where:
bonds (distance) C4'-P energy: -15.564
bonds (distance) P-C4' energy: -21.726
flat angles C4'-P-C4' energy: -24.161
flat angles P-C4'-P energy: -6.256
tors. eta vs tors. theta energy: -28.348
Dist. restrs. and SS energy: 3.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 383
Temperature: 0.900000
Total energy: -548.059836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.059836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.691475 (E_RNA)
where:
Base-Base interactions energy: -391.802
where: short stacking energy: -150.744
Base-Backbone interact. energy: -0.003
local terms energy: -157.065739
where:
bonds (distance) C4'-P energy: -23.803
bonds (distance) P-C4' energy: -28.904
flat angles C4'-P-C4' energy: -28.895
flat angles P-C4'-P energy: -23.555
tors. eta vs tors. theta energy: -51.908
Dist. restrs. and SS energy: 0.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 383
Temperature: 0.950000
Total energy: -543.077532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.077532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.184234 (E_RNA)
where:
Base-Base interactions energy: -383.049
where: short stacking energy: -146.527
Base-Backbone interact. energy: -0.590
local terms energy: -160.881117
where:
bonds (distance) C4'-P energy: -27.142
bonds (distance) P-C4' energy: -28.227
flat angles C4'-P-C4' energy: -35.091
flat angles P-C4'-P energy: -21.013
tors. eta vs tors. theta energy: -49.408
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.336 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 383
Temperature: 1.000000
Total energy: -528.764174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.764174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.258951 (E_RNA)
where:
Base-Base interactions energy: -372.509
where: short stacking energy: -150.421
Base-Backbone interact. energy: -0.032
local terms energy: -156.717593
where:
bonds (distance) C4'-P energy: -26.024
bonds (distance) P-C4' energy: -32.301
flat angles C4'-P-C4' energy: -28.508
flat angles P-C4'-P energy: -21.739
tors. eta vs tors. theta energy: -48.145
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 383
Temperature: 1.050000
Total energy: -529.126318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.126318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.323020 (E_RNA)
where:
Base-Base interactions energy: -371.337
where: short stacking energy: -146.899
Base-Backbone interact. energy: -0.006
local terms energy: -158.980850
where:
bonds (distance) C4'-P energy: -28.606
bonds (distance) P-C4' energy: -28.887
flat angles C4'-P-C4' energy: -30.566
flat angles P-C4'-P energy: -24.657
tors. eta vs tors. theta energy: -46.264
Dist. restrs. and SS energy: 1.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 383
Temperature: 1.100000
Total energy: -525.879322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.879322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.219353 (E_RNA)
where:
Base-Base interactions energy: -374.543
where: short stacking energy: -148.185
Base-Backbone interact. energy: -0.010
local terms energy: -151.666139
where:
bonds (distance) C4'-P energy: -26.076
bonds (distance) P-C4' energy: -23.247
flat angles C4'-P-C4' energy: -31.272
flat angles P-C4'-P energy: -24.628
tors. eta vs tors. theta energy: -46.444
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 383
Temperature: 1.150000
Total energy: -524.238835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.238835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.554615 (E_RNA)
where:
Base-Base interactions energy: -372.646
where: short stacking energy: -148.143
Base-Backbone interact. energy: -0.016
local terms energy: -151.892650
where:
bonds (distance) C4'-P energy: -23.717
bonds (distance) P-C4' energy: -23.901
flat angles C4'-P-C4' energy: -30.490
flat angles P-C4'-P energy: -24.465
tors. eta vs tors. theta energy: -49.319
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 383
Temperature: 1.200000
Total energy: -498.460141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.460141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.887838 (E_RNA)
where:
Base-Base interactions energy: -365.343
where: short stacking energy: -142.255
Base-Backbone interact. energy: 0.090
local terms energy: -135.946637
where:
bonds (distance) C4'-P energy: -19.078
bonds (distance) P-C4' energy: -18.239
flat angles C4'-P-C4' energy: -31.172
flat angles P-C4'-P energy: -22.328
tors. eta vs tors. theta energy: -45.130
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.312 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 383
Temperature: 1.250000
Total energy: -499.907392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.907392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.304111 (E_RNA)
where:
Base-Base interactions energy: -352.784
where: short stacking energy: -131.962
Base-Backbone interact. energy: -0.135
local terms energy: -147.384823
where:
bonds (distance) C4'-P energy: -26.667
bonds (distance) P-C4' energy: -28.312
flat angles C4'-P-C4' energy: -29.204
flat angles P-C4'-P energy: -19.955
tors. eta vs tors. theta energy: -43.248
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: 9, replica: 4
=====================================
Write number: 383
Temperature: 1.300000
Total energy: -484.836591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.836591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.085682 (E_RNA)
where:
Base-Base interactions energy: -337.313
where: short stacking energy: -131.382
Base-Backbone interact. energy: -0.094
local terms energy: -147.677809
where:
bonds (distance) C4'-P energy: -23.828
bonds (distance) P-C4' energy: -31.996
flat angles C4'-P-C4' energy: -29.602
flat angles P-C4'-P energy: -23.168
tors. eta vs tors. theta energy: -39.084
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 383
Temperature: 1.350000
Total energy: -418.377497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.377497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.062281 (E_RNA)
where:
Base-Base interactions energy: -304.186
where: short stacking energy: -108.624
Base-Backbone interact. energy: 0.309
local terms energy: -115.185266
where:
bonds (distance) C4'-P energy: -18.957
bonds (distance) P-C4' energy: -17.849
flat angles C4'-P-C4' energy: -30.448
flat angles P-C4'-P energy: -14.762
tors. eta vs tors. theta energy: -33.170
Dist. restrs. and SS energy: 0.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 384
Temperature: 0.900000
Total energy: -541.590231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.590231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.776691 (E_RNA)
where:
Base-Base interactions energy: -385.520
where: short stacking energy: -144.508
Base-Backbone interact. energy: -0.020
local terms energy: -157.145056
where:
bonds (distance) C4'-P energy: -24.882
bonds (distance) P-C4' energy: -31.277
flat angles C4'-P-C4' energy: -29.182
flat angles P-C4'-P energy: -23.571
tors. eta vs tors. theta energy: -48.234
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 384
Temperature: 0.950000
Total energy: -545.631036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.631036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.937539 (E_RNA)
where:
Base-Base interactions energy: -389.137
where: short stacking energy: -149.130
Base-Backbone interact. energy: -0.220
local terms energy: -156.580571
where:
bonds (distance) C4'-P energy: -22.564
bonds (distance) P-C4' energy: -25.913
flat angles C4'-P-C4' energy: -32.878
flat angles P-C4'-P energy: -25.618
tors. eta vs tors. theta energy: -49.609
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 384
Temperature: 1.000000
Total energy: -536.389249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.389249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.621631 (E_RNA)
where:
Base-Base interactions energy: -381.692
where: short stacking energy: -151.022
Base-Backbone interact. energy: -0.048
local terms energy: -154.881660
where:
bonds (distance) C4'-P energy: -28.066
bonds (distance) P-C4' energy: -21.702
flat angles C4'-P-C4' energy: -34.470
flat angles P-C4'-P energy: -24.707
tors. eta vs tors. theta energy: -45.938
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 384
Temperature: 1.050000
Total energy: -526.196368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.196368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.360898 (E_RNA)
where:
Base-Base interactions energy: -372.955
where: short stacking energy: -142.439
Base-Backbone interact. energy: -0.000
local terms energy: -153.405691
where:
bonds (distance) C4'-P energy: -28.373
bonds (distance) P-C4' energy: -21.007
flat angles C4'-P-C4' energy: -30.590
flat angles P-C4'-P energy: -26.337
tors. eta vs tors. theta energy: -47.100
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 384
Temperature: 1.100000
Total energy: -517.767692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.767692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.240000 (E_RNA)
where:
Base-Base interactions energy: -368.602
where: short stacking energy: -139.394
Base-Backbone interact. energy: -0.079
local terms energy: -149.559395
where:
bonds (distance) C4'-P energy: -23.392
bonds (distance) P-C4' energy: -23.974
flat angles C4'-P-C4' energy: -30.447
flat angles P-C4'-P energy: -26.877
tors. eta vs tors. theta energy: -44.870
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 384
Temperature: 1.150000
Total energy: -519.009321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.009321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.053099 (E_RNA)
where:
Base-Base interactions energy: -370.073
where: short stacking energy: -154.161
Base-Backbone interact. energy: -0.011
local terms energy: -149.968822
where:
bonds (distance) C4'-P energy: -23.005
bonds (distance) P-C4' energy: -25.739
flat angles C4'-P-C4' energy: -31.089
flat angles P-C4'-P energy: -21.628
tors. eta vs tors. theta energy: -48.508
Dist. restrs. and SS energy: 1.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 384
Temperature: 1.200000
Total energy: -493.322786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.322786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.814770 (E_RNA)
where:
Base-Base interactions energy: -353.451
where: short stacking energy: -137.744
Base-Backbone interact. energy: -0.053
local terms energy: -142.705509
where:
bonds (distance) C4'-P energy: -20.341
bonds (distance) P-C4' energy: -30.723
flat angles C4'-P-C4' energy: -24.573
flat angles P-C4'-P energy: -21.381
tors. eta vs tors. theta energy: -45.686
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.395 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 384
Temperature: 1.250000
Total energy: -493.414030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.414030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.338395 (E_RNA)
where:
Base-Base interactions energy: -357.616
where: short stacking energy: -140.790
Base-Backbone interact. energy: -0.073
local terms energy: -136.649626
where:
bonds (distance) C4'-P energy: -26.476
bonds (distance) P-C4' energy: -22.105
flat angles C4'-P-C4' energy: -27.205
flat angles P-C4'-P energy: -20.592
tors. eta vs tors. theta energy: -40.272
Dist. restrs. and SS energy: 0.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 384
Temperature: 1.300000
Total energy: -478.486104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.486104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.364454 (E_RNA)
where:
Base-Base interactions energy: -348.705
where: short stacking energy: -134.516
Base-Backbone interact. energy: -0.061
local terms energy: -130.598766
where:
bonds (distance) C4'-P energy: -19.122
bonds (distance) P-C4' energy: -20.316
flat angles C4'-P-C4' energy: -25.727
flat angles P-C4'-P energy: -18.985
tors. eta vs tors. theta energy: -46.447
Dist. restrs. and SS energy: 0.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 384
Temperature: 1.350000
Total energy: -377.967474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.967474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.384242 (E_RNA)
where:
Base-Base interactions energy: -281.420
where: short stacking energy: -100.135
Base-Backbone interact. energy: 4.603
local terms energy: -104.567979
where:
bonds (distance) C4'-P energy: -17.675
bonds (distance) P-C4' energy: -21.330
flat angles C4'-P-C4' energy: -26.672
flat angles P-C4'-P energy: -10.737
tors. eta vs tors. theta energy: -28.154
Dist. restrs. and SS energy: 3.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 385
Temperature: 0.900000
Total energy: -548.478852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.478852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.654957 (E_RNA)
where:
Base-Base interactions energy: -388.974
where: short stacking energy: -148.470
Base-Backbone interact. energy: -0.003
local terms energy: -160.193748
where:
bonds (distance) C4'-P energy: -26.697
bonds (distance) P-C4' energy: -26.143
flat angles C4'-P-C4' energy: -32.397
flat angles P-C4'-P energy: -27.655
tors. eta vs tors. theta energy: -47.302
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 385
Temperature: 0.950000
Total energy: -535.648178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.648178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.216082 (E_RNA)
where:
Base-Base interactions energy: -383.178
where: short stacking energy: -144.467
Base-Backbone interact. energy: -0.003
local terms energy: -153.034908
where:
bonds (distance) C4'-P energy: -30.623
bonds (distance) P-C4' energy: -26.379
flat angles C4'-P-C4' energy: -27.935
flat angles P-C4'-P energy: -21.064
tors. eta vs tors. theta energy: -47.034
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 385
Temperature: 1.000000
Total energy: -547.944757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.944757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.372065 (E_RNA)
where:
Base-Base interactions energy: -379.056
where: short stacking energy: -149.729
Base-Backbone interact. energy: -0.006
local terms energy: -169.309896
where:
bonds (distance) C4'-P energy: -29.919
bonds (distance) P-C4' energy: -32.235
flat angles C4'-P-C4' energy: -35.106
flat angles P-C4'-P energy: -25.825
tors. eta vs tors. theta energy: -46.226
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 385
Temperature: 1.050000
Total energy: -530.992323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.992323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.220178 (E_RNA)
where:
Base-Base interactions energy: -369.014
where: short stacking energy: -145.376
Base-Backbone interact. energy: -0.006
local terms energy: -162.199364
where:
bonds (distance) C4'-P energy: -22.215
bonds (distance) P-C4' energy: -32.643
flat angles C4'-P-C4' energy: -32.474
flat angles P-C4'-P energy: -24.664
tors. eta vs tors. theta energy: -50.203
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 385
Temperature: 1.100000
Total energy: -516.687031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.687031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.451574 (E_RNA)
where:
Base-Base interactions energy: -373.170
where: short stacking energy: -149.754
Base-Backbone interact. energy: -0.029
local terms energy: -144.252577
where:
bonds (distance) C4'-P energy: -25.805
bonds (distance) P-C4' energy: -21.470
flat angles C4'-P-C4' energy: -27.622
flat angles P-C4'-P energy: -23.402
tors. eta vs tors. theta energy: -45.954
Dist. restrs. and SS energy: 0.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 385
Temperature: 1.150000
Total energy: -508.399232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.399232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.795588 (E_RNA)
where:
Base-Base interactions energy: -368.127
where: short stacking energy: -150.750
Base-Backbone interact. energy: -0.042
local terms energy: -140.626696
where:
bonds (distance) C4'-P energy: -19.507
bonds (distance) P-C4' energy: -23.713
flat angles C4'-P-C4' energy: -31.730
flat angles P-C4'-P energy: -21.358
tors. eta vs tors. theta energy: -44.319
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 385
Temperature: 1.200000
Total energy: -497.405817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.405817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.762040 (E_RNA)
where:
Base-Base interactions energy: -345.118
where: short stacking energy: -131.204
Base-Backbone interact. energy: -0.004
local terms energy: -153.030378
where:
bonds (distance) C4'-P energy: -24.218
bonds (distance) P-C4' energy: -26.488
flat angles C4'-P-C4' energy: -35.039
flat angles P-C4'-P energy: -23.406
tors. eta vs tors. theta energy: -43.879
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 385
Temperature: 1.250000
Total energy: -479.012358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.012358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.271045 (E_RNA)
where:
Base-Base interactions energy: -345.843
where: short stacking energy: -127.890
Base-Backbone interact. energy: 5.285
local terms energy: -138.712096
where:
bonds (distance) C4'-P energy: -20.562
bonds (distance) P-C4' energy: -29.078
flat angles C4'-P-C4' energy: -26.322
flat angles P-C4'-P energy: -24.395
tors. eta vs tors. theta energy: -38.355
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: 9, replica: 9
=====================================
Write number: 385
Temperature: 1.300000
Total energy: -468.687762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.687762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.763948 (E_RNA)
where:
Base-Base interactions energy: -335.676
where: short stacking energy: -128.665
Base-Backbone interact. energy: -0.065
local terms energy: -134.146419
where:
bonds (distance) C4'-P energy: -26.337
bonds (distance) P-C4' energy: -19.824
flat angles C4'-P-C4' energy: -29.091
flat angles P-C4'-P energy: -18.325
tors. eta vs tors. theta energy: -40.569
Dist. restrs. and SS energy: 1.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 385
Temperature: 1.350000
Total energy: -423.493964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.493964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.168269 (E_RNA)
where:
Base-Base interactions energy: -306.759
where: short stacking energy: -119.069
Base-Backbone interact. energy: 4.053
local terms energy: -124.462931
where:
bonds (distance) C4'-P energy: -16.073
bonds (distance) P-C4' energy: -28.924
flat angles C4'-P-C4' energy: -26.628
flat angles P-C4'-P energy: -17.342
tors. eta vs tors. theta energy: -35.496
Dist. restrs. and SS energy: 3.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 386
Temperature: 0.900000
Total energy: -542.862769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.862769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.107517 (E_RNA)
where:
Base-Base interactions energy: -384.017
where: short stacking energy: -148.712
Base-Backbone interact. energy: 2.466
local terms energy: -162.162717
where:
bonds (distance) C4'-P energy: -29.441
bonds (distance) P-C4' energy: -24.936
flat angles C4'-P-C4' energy: -34.142
flat angles P-C4'-P energy: -26.281
tors. eta vs tors. theta energy: -47.362
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 386
Temperature: 0.950000
Total energy: -535.962754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.962754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.071578 (E_RNA)
where:
Base-Base interactions energy: -386.440
where: short stacking energy: -151.177
Base-Backbone interact. energy: -0.494
local terms energy: -149.137381
where:
bonds (distance) C4'-P energy: -17.799
bonds (distance) P-C4' energy: -29.130
flat angles C4'-P-C4' energy: -30.566
flat angles P-C4'-P energy: -23.902
tors. eta vs tors. theta energy: -47.741
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 386
Temperature: 1.000000
Total energy: -534.328033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.328033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.654590 (E_RNA)
where:
Base-Base interactions energy: -378.484
where: short stacking energy: -146.333
Base-Backbone interact. energy: -0.006
local terms energy: -156.164570
where:
bonds (distance) C4'-P energy: -22.716
bonds (distance) P-C4' energy: -27.661
flat angles C4'-P-C4' energy: -33.002
flat angles P-C4'-P energy: -22.824
tors. eta vs tors. theta energy: -49.962
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 386
Temperature: 1.050000
Total energy: -526.899117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.899117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.271807 (E_RNA)
where:
Base-Base interactions energy: -374.864
where: short stacking energy: -144.521
Base-Backbone interact. energy: -0.000
local terms energy: -152.407094
where:
bonds (distance) C4'-P energy: -22.054
bonds (distance) P-C4' energy: -27.844
flat angles C4'-P-C4' energy: -33.004
flat angles P-C4'-P energy: -23.064
tors. eta vs tors. theta energy: -46.441
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: 5, replica: 1
=====================================
Write number: 386
Temperature: 1.100000
Total energy: -535.002801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.002801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.604156 (E_RNA)
where:
Base-Base interactions energy: -378.540
where: short stacking energy: -153.889
Base-Backbone interact. energy: -0.003
local terms energy: -157.060752
where:
bonds (distance) C4'-P energy: -20.585
bonds (distance) P-C4' energy: -28.288
flat angles C4'-P-C4' energy: -33.867
flat angles P-C4'-P energy: -24.925
tors. eta vs tors. theta energy: -49.395
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: 2
=====================================
Write number: 386
Temperature: 1.150000
Total energy: -501.917798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.917798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.305359 (E_RNA)
where:
Base-Base interactions energy: -361.788
where: short stacking energy: -134.849
Base-Backbone interact. energy: -0.037
local terms energy: -140.480647
where:
bonds (distance) C4'-P energy: -22.206
bonds (distance) P-C4' energy: -25.140
flat angles C4'-P-C4' energy: -27.878
flat angles P-C4'-P energy: -20.520
tors. eta vs tors. theta energy: -44.735
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 386
Temperature: 1.200000
Total energy: -511.926938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.926938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.844811 (E_RNA)
where:
Base-Base interactions energy: -362.956
where: short stacking energy: -138.652
Base-Backbone interact. energy: -0.001
local terms energy: -150.353053
where:
bonds (distance) C4'-P energy: -22.699
bonds (distance) P-C4' energy: -27.422
flat angles C4'-P-C4' energy: -29.701
flat angles P-C4'-P energy: -23.099
tors. eta vs tors. theta energy: -47.432
Dist. restrs. and SS energy: 0.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 386
Temperature: 1.250000
Total energy: -478.264193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.264193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.895628 (E_RNA)
where:
Base-Base interactions energy: -344.754
where: short stacking energy: -130.604
Base-Backbone interact. energy: -0.008
local terms energy: -134.133485
where:
bonds (distance) C4'-P energy: -21.962
bonds (distance) P-C4' energy: -23.634
flat angles C4'-P-C4' energy: -28.045
flat angles P-C4'-P energy: -19.456
tors. eta vs tors. theta energy: -41.036
Dist. restrs. and SS energy: 0.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 386
Temperature: 1.300000
Total energy: -415.522499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.522499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.581005 (E_RNA)
where:
Base-Base interactions energy: -298.464
where: short stacking energy: -109.727
Base-Backbone interact. energy: 0.911
local terms energy: -122.028540
where:
bonds (distance) C4'-P energy: -23.834
bonds (distance) P-C4' energy: -27.685
flat angles C4'-P-C4' energy: -22.825
flat angles P-C4'-P energy: -17.387
tors. eta vs tors. theta energy: -30.297
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: 10, replica: 9
=====================================
Write number: 386
Temperature: 1.350000
Total energy: -469.438760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.438760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.996877 (E_RNA)
where:
Base-Base interactions energy: -338.254
where: short stacking energy: -125.474
Base-Backbone interact. energy: 0.020
local terms energy: -131.763104
where:
bonds (distance) C4'-P energy: -20.374
bonds (distance) P-C4' energy: -19.963
flat angles C4'-P-C4' energy: -27.665
flat angles P-C4'-P energy: -18.893
tors. eta vs tors. theta energy: -44.869
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: 1, replica: 5
=====================================
Write number: 387
Temperature: 0.900000
Total energy: -542.674922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.674922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.055897 (E_RNA)
where:
Base-Base interactions energy: -391.978
where: short stacking energy: -152.103
Base-Backbone interact. energy: -0.034
local terms energy: -151.921300
where:
bonds (distance) C4'-P energy: -23.766
bonds (distance) P-C4' energy: -19.107
flat angles C4'-P-C4' energy: -32.896
flat angles P-C4'-P energy: -27.401
tors. eta vs tors. theta energy: -48.751
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.877 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 387
Temperature: 0.950000
Total energy: -541.547712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.547712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.721812 (E_RNA)
where:
Base-Base interactions energy: -374.970
where: short stacking energy: -146.700
Base-Backbone interact. energy: -0.003
local terms energy: -166.748910
where:
bonds (distance) C4'-P energy: -29.767
bonds (distance) P-C4' energy: -31.516
flat angles C4'-P-C4' energy: -31.321
flat angles P-C4'-P energy: -25.236
tors. eta vs tors. theta energy: -48.910
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 387
Temperature: 1.000000
Total energy: -533.694164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.694164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.267314 (E_RNA)
where:
Base-Base interactions energy: -368.848
where: short stacking energy: -151.685
Base-Backbone interact. energy: -0.015
local terms energy: -166.097396
where:
bonds (distance) C4'-P energy: -28.060
bonds (distance) P-C4' energy: -30.089
flat angles C4'-P-C4' energy: -36.275
flat angles P-C4'-P energy: -23.814
tors. eta vs tors. theta energy: -47.860
Dist. restrs. and SS energy: 0.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 387
Temperature: 1.050000
Total energy: -528.692872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.692872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.028675 (E_RNA)
where:
Base-Base interactions energy: -369.473
where: short stacking energy: -140.236
Base-Backbone interact. energy: -0.527
local terms energy: -159.028266
where:
bonds (distance) C4'-P energy: -26.805
bonds (distance) P-C4' energy: -35.254
flat angles C4'-P-C4' energy: -28.617
flat angles P-C4'-P energy: -20.930
tors. eta vs tors. theta energy: -47.421
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 387
Temperature: 1.100000
Total energy: -522.935199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.935199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.121699 (E_RNA)
where:
Base-Base interactions energy: -374.596
where: short stacking energy: -149.676
Base-Backbone interact. energy: -0.006
local terms energy: -148.520072
where:
bonds (distance) C4'-P energy: -23.362
bonds (distance) P-C4' energy: -30.887
flat angles C4'-P-C4' energy: -24.398
flat angles P-C4'-P energy: -22.707
tors. eta vs tors. theta energy: -47.166
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 387
Temperature: 1.150000
Total energy: -500.689703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.689703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.312862 (E_RNA)
where:
Base-Base interactions energy: -362.462
where: short stacking energy: -141.588
Base-Backbone interact. energy: -0.021
local terms energy: -138.829877
where:
bonds (distance) C4'-P energy: -24.342
bonds (distance) P-C4' energy: -28.229
flat angles C4'-P-C4' energy: -26.959
flat angles P-C4'-P energy: -18.417
tors. eta vs tors. theta energy: -40.882
Dist. restrs. and SS energy: 0.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 387
Temperature: 1.200000
Total energy: -504.649777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.649777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.134167 (E_RNA)
where:
Base-Base interactions energy: -350.034
where: short stacking energy: -133.771
Base-Backbone interact. energy: -0.009
local terms energy: -156.090926
where:
bonds (distance) C4'-P energy: -26.745
bonds (distance) P-C4' energy: -31.996
flat angles C4'-P-C4' energy: -30.775
flat angles P-C4'-P energy: -21.725
tors. eta vs tors. theta energy: -44.850
Dist. restrs. and SS energy: 1.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 387
Temperature: 1.250000
Total energy: -488.583329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.583329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.057651 (E_RNA)
where:
Base-Base interactions energy: -358.869
where: short stacking energy: -142.619
Base-Backbone interact. energy: -0.031
local terms energy: -130.158225
where:
bonds (distance) C4'-P energy: -21.069
bonds (distance) P-C4' energy: -27.011
flat angles C4'-P-C4' energy: -25.681
flat angles P-C4'-P energy: -14.109
tors. eta vs tors. theta energy: -42.287
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 387
Temperature: 1.300000
Total energy: -408.704081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.704081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.959542 (E_RNA)
where:
Base-Base interactions energy: -286.887
where: short stacking energy: -100.051
Base-Backbone interact. energy: -0.727
local terms energy: -122.345662
where:
bonds (distance) C4'-P energy: -24.810
bonds (distance) P-C4' energy: -28.029
flat angles C4'-P-C4' energy: -29.118
flat angles P-C4'-P energy: -9.416
tors. eta vs tors. theta energy: -30.973
Dist. restrs. and SS energy: 1.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 387
Temperature: 1.350000
Total energy: -468.745735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.745735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.904582 (E_RNA)
where:
Base-Base interactions energy: -342.860
where: short stacking energy: -127.857
Base-Backbone interact. energy: -0.224
local terms energy: -125.820697
where:
bonds (distance) C4'-P energy: -15.368
bonds (distance) P-C4' energy: -18.030
flat angles C4'-P-C4' energy: -28.680
flat angles P-C4'-P energy: -20.618
tors. eta vs tors. theta energy: -43.124
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 388
Temperature: 0.900000
Total energy: -559.100743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.100743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.238572 (E_RNA)
where:
Base-Base interactions energy: -400.897
where: short stacking energy: -158.590
Base-Backbone interact. energy: -0.001
local terms energy: -158.340567
where:
bonds (distance) C4'-P energy: -29.084
bonds (distance) P-C4' energy: -26.754
flat angles C4'-P-C4' energy: -29.572
flat angles P-C4'-P energy: -24.454
tors. eta vs tors. theta energy: -48.476
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 388
Temperature: 0.950000
Total energy: -546.089973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.089973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.322077 (E_RNA)
where:
Base-Base interactions energy: -380.058
where: short stacking energy: -150.102
Base-Backbone interact. energy: -0.000
local terms energy: -166.263410
where:
bonds (distance) C4'-P energy: -28.272
bonds (distance) P-C4' energy: -27.848
flat angles C4'-P-C4' energy: -31.987
flat angles P-C4'-P energy: -27.543
tors. eta vs tors. theta energy: -50.614
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 388
Temperature: 1.000000
Total energy: -539.251606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.251606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.336727 (E_RNA)
where:
Base-Base interactions energy: -382.980
where: short stacking energy: -156.147
Base-Backbone interact. energy: -0.000
local terms energy: -156.356107
where:
bonds (distance) C4'-P energy: -25.977
bonds (distance) P-C4' energy: -26.141
flat angles C4'-P-C4' energy: -33.357
flat angles P-C4'-P energy: -21.961
tors. eta vs tors. theta energy: -48.919
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 388
Temperature: 1.050000
Total energy: -531.740717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.740717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.766187 (E_RNA)
where:
Base-Base interactions energy: -380.192
where: short stacking energy: -151.858
Base-Backbone interact. energy: -0.042
local terms energy: -151.615225
where:
bonds (distance) C4'-P energy: -24.126
bonds (distance) P-C4' energy: -22.241
flat angles C4'-P-C4' energy: -28.476
flat angles P-C4'-P energy: -25.741
tors. eta vs tors. theta energy: -51.031
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 388
Temperature: 1.100000
Total energy: -509.934626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.934626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.361597 (E_RNA)
where:
Base-Base interactions energy: -366.585
where: short stacking energy: -140.390
Base-Backbone interact. energy: -0.004
local terms energy: -143.843776
where:
bonds (distance) C4'-P energy: -24.963
bonds (distance) P-C4' energy: -20.210
flat angles C4'-P-C4' energy: -28.119
flat angles P-C4'-P energy: -25.446
tors. eta vs tors. theta energy: -45.105
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 388
Temperature: 1.150000
Total energy: -492.505010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.505010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.680548 (E_RNA)
where:
Base-Base interactions energy: -359.720
where: short stacking energy: -138.792
Base-Backbone interact. energy: -0.007
local terms energy: -132.953479
where:
bonds (distance) C4'-P energy: -26.240
bonds (distance) P-C4' energy: -27.878
flat angles C4'-P-C4' energy: -23.378
flat angles P-C4'-P energy: -13.594
tors. eta vs tors. theta energy: -41.864
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 388
Temperature: 1.200000
Total energy: -489.203762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.203762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.549978 (E_RNA)
where:
Base-Base interactions energy: -356.582
where: short stacking energy: -137.548
Base-Backbone interact. energy: -0.004
local terms energy: -132.963211
where:
bonds (distance) C4'-P energy: -19.905
bonds (distance) P-C4' energy: -19.052
flat angles C4'-P-C4' energy: -31.590
flat angles P-C4'-P energy: -21.888
tors. eta vs tors. theta energy: -40.528
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: 8, replica: 4
=====================================
Write number: 388
Temperature: 1.250000
Total energy: -487.658126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.658126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.072568 (E_RNA)
where:
Base-Base interactions energy: -355.555
where: short stacking energy: -139.153
Base-Backbone interact. energy: -0.003
local terms energy: -133.317421
where:
bonds (distance) C4'-P energy: -25.245
bonds (distance) P-C4' energy: -20.526
flat angles C4'-P-C4' energy: -31.139
flat angles P-C4'-P energy: -11.783
tors. eta vs tors. theta energy: -44.624
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 388
Temperature: 1.300000
Total energy: -471.521984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.521984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.927091 (E_RNA)
where:
Base-Base interactions energy: -338.094
where: short stacking energy: -130.993
Base-Backbone interact. energy: -0.646
local terms energy: -133.187536
where:
bonds (distance) C4'-P energy: -27.560
bonds (distance) P-C4' energy: -24.004
flat angles C4'-P-C4' energy: -17.933
flat angles P-C4'-P energy: -20.291
tors. eta vs tors. theta energy: -43.399
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: 10, replica: 7
=====================================
Write number: 388
Temperature: 1.350000
Total energy: -392.009567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.009567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.267663 (E_RNA)
where:
Base-Base interactions energy: -295.701
where: short stacking energy: -115.232
Base-Backbone interact. energy: 2.584
local terms energy: -105.150137
where:
bonds (distance) C4'-P energy: -19.403
bonds (distance) P-C4' energy: -21.659
flat angles C4'-P-C4' energy: -23.535
flat angles P-C4'-P energy: -13.678
tors. eta vs tors. theta energy: -26.875
Dist. restrs. and SS energy: 6.258 (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: 10
=====================================
Write number: 389
Temperature: 0.900000
Total energy: -549.299168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.299168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.780766 (E_RNA)
where:
Base-Base interactions energy: -386.546
where: short stacking energy: -149.634
Base-Backbone interact. energy: -0.000
local terms energy: -163.234171
where:
bonds (distance) C4'-P energy: -29.992
bonds (distance) P-C4' energy: -24.894
flat angles C4'-P-C4' energy: -32.025
flat angles P-C4'-P energy: -26.321
tors. eta vs tors. theta energy: -50.001
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 389
Temperature: 0.950000
Total energy: -543.598080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.598080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.948055 (E_RNA)
where:
Base-Base interactions energy: -383.038
where: short stacking energy: -150.519
Base-Backbone interact. energy: -0.012
local terms energy: -161.330861
where:
bonds (distance) C4'-P energy: -30.089
bonds (distance) P-C4' energy: -29.349
flat angles C4'-P-C4' energy: -31.912
flat angles P-C4'-P energy: -22.471
tors. eta vs tors. theta energy: -47.510
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 389
Temperature: 1.000000
Total energy: -550.556746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.556746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.743842 (E_RNA)
where:
Base-Base interactions energy: -387.205
where: short stacking energy: -150.333
Base-Backbone interact. energy: -0.001
local terms energy: -164.735342
where:
bonds (distance) C4'-P energy: -29.465
bonds (distance) P-C4' energy: -26.770
flat angles C4'-P-C4' energy: -32.766
flat angles P-C4'-P energy: -27.028
tors. eta vs tors. theta energy: -48.707
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.198 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 389
Temperature: 1.050000
Total energy: -531.528378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.528378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.140046 (E_RNA)
where:
Base-Base interactions energy: -376.799
where: short stacking energy: -148.014
Base-Backbone interact. energy: -0.028
local terms energy: -155.313684
where:
bonds (distance) C4'-P energy: -26.780
bonds (distance) P-C4' energy: -27.442
flat angles C4'-P-C4' energy: -29.505
flat angles P-C4'-P energy: -24.928
tors. eta vs tors. theta energy: -46.659
Dist. restrs. and SS energy: 0.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 389
Temperature: 1.100000
Total energy: -513.506819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.506819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.765067 (E_RNA)
where:
Base-Base interactions energy: -370.638
where: short stacking energy: -143.815
Base-Backbone interact. energy: -0.857
local terms energy: -142.269601
where:
bonds (distance) C4'-P energy: -13.736
bonds (distance) P-C4' energy: -28.722
flat angles C4'-P-C4' energy: -31.308
flat angles P-C4'-P energy: -24.402
tors. eta vs tors. theta energy: -44.102
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: 2
=====================================
Write number: 389
Temperature: 1.150000
Total energy: -499.834880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.834880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.260148 (E_RNA)
where:
Base-Base interactions energy: -352.922
where: short stacking energy: -137.791
Base-Backbone interact. energy: -0.009
local terms energy: -147.329613
where:
bonds (distance) C4'-P energy: -23.797
bonds (distance) P-C4' energy: -28.492
flat angles C4'-P-C4' energy: -29.806
flat angles P-C4'-P energy: -21.464
tors. eta vs tors. theta energy: -43.770
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: 389
Temperature: 1.200000
Total energy: -496.629484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.629484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.957506 (E_RNA)
where:
Base-Base interactions energy: -354.875
where: short stacking energy: -143.235
Base-Backbone interact. energy: -0.307
local terms energy: -141.774863
where:
bonds (distance) C4'-P energy: -18.582
bonds (distance) P-C4' energy: -22.149
flat angles C4'-P-C4' energy: -34.019
flat angles P-C4'-P energy: -22.966
tors. eta vs tors. theta energy: -44.059
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 389
Temperature: 1.250000
Total energy: -477.138520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.138520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.887438 (E_RNA)
where:
Base-Base interactions energy: -346.310
where: short stacking energy: -136.655
Base-Backbone interact. energy: 0.818
local terms energy: -132.395563
where:
bonds (distance) C4'-P energy: -18.573
bonds (distance) P-C4' energy: -25.324
flat angles C4'-P-C4' energy: -29.581
flat angles P-C4'-P energy: -17.886
tors. eta vs tors. theta energy: -41.031
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: 9, replica: 4
=====================================
Write number: 389
Temperature: 1.300000
Total energy: -482.554636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.554636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.063916 (E_RNA)
where:
Base-Base interactions energy: -351.115
where: short stacking energy: -130.375
Base-Backbone interact. energy: -0.024
local terms energy: -131.924223
where:
bonds (distance) C4'-P energy: -16.075
bonds (distance) P-C4' energy: -28.778
flat angles C4'-P-C4' energy: -20.915
flat angles P-C4'-P energy: -24.762
tors. eta vs tors. theta energy: -41.393
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 389
Temperature: 1.350000
Total energy: -403.696507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.696507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.917507 (E_RNA)
where:
Base-Base interactions energy: -279.273
where: short stacking energy: -97.795
Base-Backbone interact. energy: -2.035
local terms energy: -125.609626
where:
bonds (distance) C4'-P energy: -21.914
bonds (distance) P-C4' energy: -26.702
flat angles C4'-P-C4' energy: -24.174
flat angles P-C4'-P energy: -22.195
tors. eta vs tors. theta energy: -30.624
Dist. restrs. and SS energy: 3.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 390
Temperature: 0.900000
Total energy: -546.870925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.870925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.315071 (E_RNA)
where:
Base-Base interactions energy: -386.246
where: short stacking energy: -153.949
Base-Backbone interact. energy: 0.153
local terms energy: -161.222931
where:
bonds (distance) C4'-P energy: -30.512
bonds (distance) P-C4' energy: -26.195
flat angles C4'-P-C4' energy: -33.947
flat angles P-C4'-P energy: -25.235
tors. eta vs tors. theta energy: -45.335
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 390
Temperature: 0.950000
Total energy: -524.315758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.315758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.485386 (E_RNA)
where:
Base-Base interactions energy: -371.434
where: short stacking energy: -144.838
Base-Backbone interact. energy: -0.003
local terms energy: -153.047884
where:
bonds (distance) C4'-P energy: -25.456
bonds (distance) P-C4' energy: -28.448
flat angles C4'-P-C4' energy: -31.494
flat angles P-C4'-P energy: -24.626
tors. eta vs tors. theta energy: -43.023
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 390
Temperature: 1.000000
Total energy: -529.129322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.129322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.262865 (E_RNA)
where:
Base-Base interactions energy: -380.040
where: short stacking energy: -147.015
Base-Backbone interact. energy: -0.005
local terms energy: -149.217631
where:
bonds (distance) C4'-P energy: -28.309
bonds (distance) P-C4' energy: -27.886
flat angles C4'-P-C4' energy: -26.407
flat angles P-C4'-P energy: -19.366
tors. eta vs tors. theta energy: -47.250
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 390
Temperature: 1.050000
Total energy: -548.318380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.318380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.606914 (E_RNA)
where:
Base-Base interactions energy: -390.152
where: short stacking energy: -155.317
Base-Backbone interact. energy: -0.001
local terms energy: -158.454555
where:
bonds (distance) C4'-P energy: -24.565
bonds (distance) P-C4' energy: -29.296
flat angles C4'-P-C4' energy: -30.257
flat angles P-C4'-P energy: -23.512
tors. eta vs tors. theta energy: -50.826
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 390
Temperature: 1.100000
Total energy: -508.227041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.227041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.756508 (E_RNA)
where:
Base-Base interactions energy: -362.900
where: short stacking energy: -143.652
Base-Backbone interact. energy: -0.001
local terms energy: -145.855413
where:
bonds (distance) C4'-P energy: -22.908
bonds (distance) P-C4' energy: -30.217
flat angles C4'-P-C4' energy: -25.397
flat angles P-C4'-P energy: -21.636
tors. eta vs tors. theta energy: -45.697
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: 6, replica: 3
=====================================
Write number: 390
Temperature: 1.150000
Total energy: -508.470289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.470289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.891394 (E_RNA)
where:
Base-Base interactions energy: -356.159
where: short stacking energy: -139.424
Base-Backbone interact. energy: -0.127
local terms energy: -153.081132
where:
bonds (distance) C4'-P energy: -25.192
bonds (distance) P-C4' energy: -26.383
flat angles C4'-P-C4' energy: -33.219
flat angles P-C4'-P energy: -22.134
tors. eta vs tors. theta energy: -46.154
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 390
Temperature: 1.200000
Total energy: -495.044750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.044750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.699739 (E_RNA)
where:
Base-Base interactions energy: -351.205
where: short stacking energy: -132.023
Base-Backbone interact. energy: -0.003
local terms energy: -144.492280
where:
bonds (distance) C4'-P energy: -24.520
bonds (distance) P-C4' energy: -28.903
flat angles C4'-P-C4' energy: -26.285
flat angles P-C4'-P energy: -17.860
tors. eta vs tors. theta energy: -46.924
Dist. restrs. and SS energy: 0.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 390
Temperature: 1.250000
Total energy: -490.937047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.937047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.919359 (E_RNA)
where:
Base-Base interactions energy: -349.298
where: short stacking energy: -125.080
Base-Backbone interact. energy: -0.459
local terms energy: -142.162563
where:
bonds (distance) C4'-P energy: -18.507
bonds (distance) P-C4' energy: -25.628
flat angles C4'-P-C4' energy: -29.345
flat angles P-C4'-P energy: -21.413
tors. eta vs tors. theta energy: -47.270
Dist. restrs. and SS energy: 0.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 390
Temperature: 1.300000
Total energy: -429.331447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.331447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.431188 (E_RNA)
where:
Base-Base interactions energy: -318.125
where: short stacking energy: -110.427
Base-Backbone interact. energy: -1.627
local terms energy: -110.680012
where:
bonds (distance) C4'-P energy: -20.929
bonds (distance) P-C4' energy: -26.313
flat angles C4'-P-C4' energy: -20.807
flat angles P-C4'-P energy: -17.555
tors. eta vs tors. theta energy: -25.076
Dist. restrs. and SS energy: 1.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 390
Temperature: 1.350000
Total energy: -464.457359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.457359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.841380 (E_RNA)
where:
Base-Base interactions energy: -339.314
where: short stacking energy: -135.680
Base-Backbone interact. energy: -0.005
local terms energy: -125.523068
where:
bonds (distance) C4'-P energy: -22.161
bonds (distance) P-C4' energy: -26.587
flat angles C4'-P-C4' energy: -23.229
flat angles P-C4'-P energy: -11.204
tors. eta vs tors. theta energy: -42.342
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 391
Temperature: 0.900000
Total energy: -551.568298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.568298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.780798 (E_RNA)
where:
Base-Base interactions energy: -393.208
where: short stacking energy: -152.739
Base-Backbone interact. energy: -0.001
local terms energy: -159.571649
where:
bonds (distance) C4'-P energy: -26.192
bonds (distance) P-C4' energy: -29.343
flat angles C4'-P-C4' energy: -29.940
flat angles P-C4'-P energy: -21.067
tors. eta vs tors. theta energy: -53.029
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: 1
=====================================
Write number: 391
Temperature: 0.950000
Total energy: -548.863823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.863823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.511601 (E_RNA)
where:
Base-Base interactions energy: -390.301
where: short stacking energy: -155.722
Base-Backbone interact. energy: 0.345
local terms energy: -159.555144
where:
bonds (distance) C4'-P energy: -25.221
bonds (distance) P-C4' energy: -26.638
flat angles C4'-P-C4' energy: -32.161
flat angles P-C4'-P energy: -28.110
tors. eta vs tors. theta energy: -47.426
Dist. restrs. and SS energy: 0.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 391
Temperature: 1.000000
Total energy: -526.967052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.967052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.197315 (E_RNA)
where:
Base-Base interactions energy: -378.348
where: short stacking energy: -142.706
Base-Backbone interact. energy: -0.008
local terms energy: -148.840632
where:
bonds (distance) C4'-P energy: -17.829
bonds (distance) P-C4' energy: -33.602
flat angles C4'-P-C4' energy: -31.108
flat angles P-C4'-P energy: -19.901
tors. eta vs tors. theta energy: -46.402
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 391
Temperature: 1.050000
Total energy: -524.737231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.737231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.524415 (E_RNA)
where:
Base-Base interactions energy: -368.600
where: short stacking energy: -146.533
Base-Backbone interact. energy: -0.078
local terms energy: -156.846759
where:
bonds (distance) C4'-P energy: -24.959
bonds (distance) P-C4' energy: -30.273
flat angles C4'-P-C4' energy: -31.366
flat angles P-C4'-P energy: -20.500
tors. eta vs tors. theta energy: -49.749
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: 5, replica: 5
=====================================
Write number: 391
Temperature: 1.100000
Total energy: -519.805386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.805386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.943819 (E_RNA)
where:
Base-Base interactions energy: -363.736
where: short stacking energy: -145.239
Base-Backbone interact. energy: -0.202
local terms energy: -156.887080
where:
bonds (distance) C4'-P energy: -25.453
bonds (distance) P-C4' energy: -27.492
flat angles C4'-P-C4' energy: -31.421
flat angles P-C4'-P energy: -24.146
tors. eta vs tors. theta energy: -48.375
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 391
Temperature: 1.150000
Total energy: -520.380431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.380431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.192350 (E_RNA)
where:
Base-Base interactions energy: -367.557
where: short stacking energy: -149.103
Base-Backbone interact. energy: -0.001
local terms energy: -154.674485
where:
bonds (distance) C4'-P energy: -24.228
bonds (distance) P-C4' energy: -27.085
flat angles C4'-P-C4' energy: -31.463
flat angles P-C4'-P energy: -23.429
tors. eta vs tors. theta energy: -48.469
Dist. restrs. and SS energy: 0.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.040 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 391
Temperature: 1.200000
Total energy: -488.919008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.919008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.680939 (E_RNA)
where:
Base-Base interactions energy: -359.483
where: short stacking energy: -143.481
Base-Backbone interact. energy: -0.307
local terms energy: -129.891177
where:
bonds (distance) C4'-P energy: -11.614
bonds (distance) P-C4' energy: -29.135
flat angles C4'-P-C4' energy: -24.080
flat angles P-C4'-P energy: -20.910
tors. eta vs tors. theta energy: -44.153
Dist. restrs. and SS energy: 0.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 391
Temperature: 1.250000
Total energy: -489.344993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.344993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.423922 (E_RNA)
where:
Base-Base interactions energy: -366.248
where: short stacking energy: -141.534
Base-Backbone interact. energy: -0.034
local terms energy: -126.495081
where:
bonds (distance) C4'-P energy: -20.850
bonds (distance) P-C4' energy: -23.401
flat angles C4'-P-C4' energy: -28.070
flat angles P-C4'-P energy: -11.141
tors. eta vs tors. theta energy: -43.034
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.353 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 391
Temperature: 1.300000
Total energy: -425.872371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.872371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.215415 (E_RNA)
where:
Base-Base interactions energy: -309.721
where: short stacking energy: -120.415
Base-Backbone interact. energy: -0.758
local terms energy: -118.736517
where:
bonds (distance) C4'-P energy: -21.388
bonds (distance) P-C4' energy: -22.185
flat angles C4'-P-C4' energy: -24.968
flat angles P-C4'-P energy: -17.324
tors. eta vs tors. theta energy: -32.872
Dist. restrs. and SS energy: 3.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 391
Temperature: 1.350000
Total energy: -480.126604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.126604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.219525 (E_RNA)
where:
Base-Base interactions energy: -340.741
where: short stacking energy: -131.841
Base-Backbone interact. energy: -0.195
local terms energy: -139.459970
where:
bonds (distance) C4'-P energy: -25.581
bonds (distance) P-C4' energy: -27.597
flat angles C4'-P-C4' energy: -22.483
flat angles P-C4'-P energy: -18.592
tors. eta vs tors. theta energy: -45.206
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 392
Temperature: 0.900000
Total energy: -551.809205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.809205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.012287 (E_RNA)
where:
Base-Base interactions energy: -382.787
where: short stacking energy: -151.022
Base-Backbone interact. energy: -0.028
local terms energy: -169.197389
where:
bonds (distance) C4'-P energy: -29.865
bonds (distance) P-C4' energy: -30.514
flat angles C4'-P-C4' energy: -32.852
flat angles P-C4'-P energy: -24.356
tors. eta vs tors. theta energy: -51.611
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 392
Temperature: 0.950000
Total energy: -560.954120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.954120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.779950 (E_RNA)
where:
Base-Base interactions energy: -393.422
where: short stacking energy: -158.312
Base-Backbone interact. energy: -0.002
local terms energy: -168.355998
where:
bonds (distance) C4'-P energy: -29.947
bonds (distance) P-C4' energy: -31.318
flat angles C4'-P-C4' energy: -34.742
flat angles P-C4'-P energy: -20.837
tors. eta vs tors. theta energy: -51.513
Dist. restrs. and SS energy: 0.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 392
Temperature: 1.000000
Total energy: -527.837766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.837766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.879562 (E_RNA)
where:
Base-Base interactions energy: -372.639
where: short stacking energy: -147.591
Base-Backbone interact. energy: -0.038
local terms energy: -156.202808
where:
bonds (distance) C4'-P energy: -27.836
bonds (distance) P-C4' energy: -31.598
flat angles C4'-P-C4' energy: -27.129
flat angles P-C4'-P energy: -22.559
tors. eta vs tors. theta energy: -47.080
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: 4, replica: 2
=====================================
Write number: 392
Temperature: 1.050000
Total energy: -534.134936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.134936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.376437 (E_RNA)
where:
Base-Base interactions energy: -382.337
where: short stacking energy: -148.575
Base-Backbone interact. energy: -0.000
local terms energy: -152.038798
where:
bonds (distance) C4'-P energy: -19.829
bonds (distance) P-C4' energy: -28.431
flat angles C4'-P-C4' energy: -31.597
flat angles P-C4'-P energy: -24.006
tors. eta vs tors. theta energy: -48.176
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 392
Temperature: 1.100000
Total energy: -508.906255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.906255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.223654 (E_RNA)
where:
Base-Base interactions energy: -360.742
where: short stacking energy: -141.739
Base-Backbone interact. energy: -0.021
local terms energy: -148.461099
where:
bonds (distance) C4'-P energy: -29.048
bonds (distance) P-C4' energy: -28.385
flat angles C4'-P-C4' energy: -29.923
flat angles P-C4'-P energy: -17.356
tors. eta vs tors. theta energy: -43.748
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 392
Temperature: 1.150000
Total energy: -518.875146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.875146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.105959 (E_RNA)
where:
Base-Base interactions energy: -370.984
where: short stacking energy: -148.499
Base-Backbone interact. energy: -0.026
local terms energy: -149.187286
where:
bonds (distance) C4'-P energy: -23.859
bonds (distance) P-C4' energy: -30.526
flat angles C4'-P-C4' energy: -24.074
flat angles P-C4'-P energy: -24.204
tors. eta vs tors. theta energy: -46.524
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.091 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 392
Temperature: 1.200000
Total energy: -506.817095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.817095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.454509 (E_RNA)
where:
Base-Base interactions energy: -368.669
where: short stacking energy: -143.031
Base-Backbone interact. energy: -0.022
local terms energy: -138.764175
where:
bonds (distance) C4'-P energy: -22.031
bonds (distance) P-C4' energy: -27.482
flat angles C4'-P-C4' energy: -30.132
flat angles P-C4'-P energy: -17.504
tors. eta vs tors. theta energy: -41.614
Dist. restrs. and SS energy: 0.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 392
Temperature: 1.250000
Total energy: -480.136806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.136806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.165881 (E_RNA)
where:
Base-Base interactions energy: -339.976
where: short stacking energy: -126.998
Base-Backbone interact. energy: -0.023
local terms energy: -142.582380
where:
bonds (distance) C4'-P energy: -27.923
bonds (distance) P-C4' energy: -22.322
flat angles C4'-P-C4' energy: -27.422
flat angles P-C4'-P energy: -21.390
tors. eta vs tors. theta energy: -43.526
Dist. restrs. and SS energy: 1.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.415 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 392
Temperature: 1.300000
Total energy: -470.116492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.116492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.953859 (E_RNA)
where:
Base-Base interactions energy: -322.730
where: short stacking energy: -126.883
Base-Backbone interact. energy: -0.037
local terms energy: -149.449449
where:
bonds (distance) C4'-P energy: -31.878
bonds (distance) P-C4' energy: -23.910
flat angles C4'-P-C4' energy: -30.663
flat angles P-C4'-P energy: -19.049
tors. eta vs tors. theta energy: -43.950
Dist. restrs. and SS energy: 0.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.262 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 392
Temperature: 1.350000
Total energy: -431.182274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.182274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.807676 (E_RNA)
where:
Base-Base interactions energy: -304.538
where: short stacking energy: -101.863
Base-Backbone interact. energy: -0.819
local terms energy: -127.450610
where:
bonds (distance) C4'-P energy: -17.558
bonds (distance) P-C4' energy: -29.189
flat angles C4'-P-C4' energy: -28.906
flat angles P-C4'-P energy: -18.234
tors. eta vs tors. theta energy: -33.563
Dist. restrs. and SS energy: 1.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 393
Temperature: 0.900000
Total energy: -547.934004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.934004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.200658 (E_RNA)
where:
Base-Base interactions energy: -386.440
where: short stacking energy: -148.704
Base-Backbone interact. energy: -0.004
local terms energy: -161.756677
where:
bonds (distance) C4'-P energy: -25.064
bonds (distance) P-C4' energy: -29.092
flat angles C4'-P-C4' energy: -35.033
flat angles P-C4'-P energy: -21.716
tors. eta vs tors. theta energy: -50.851
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 393
Temperature: 0.950000
Total energy: -546.971795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.971795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.231267 (E_RNA)
where:
Base-Base interactions energy: -390.752
where: short stacking energy: -156.240
Base-Backbone interact. energy: -0.002
local terms energy: -156.477654
where:
bonds (distance) C4'-P energy: -34.457
bonds (distance) P-C4' energy: -25.564
flat angles C4'-P-C4' energy: -26.889
flat angles P-C4'-P energy: -23.187
tors. eta vs tors. theta energy: -46.380
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 393
Temperature: 1.000000
Total energy: -544.433711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.433711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.829179 (E_RNA)
where:
Base-Base interactions energy: -374.676
where: short stacking energy: -150.916
Base-Backbone interact. energy: -0.000
local terms energy: -170.582795
where:
bonds (distance) C4'-P energy: -31.449
bonds (distance) P-C4' energy: -29.690
flat angles C4'-P-C4' energy: -34.418
flat angles P-C4'-P energy: -25.099
tors. eta vs tors. theta energy: -49.926
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 393
Temperature: 1.050000
Total energy: -528.699245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.699245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.009764 (E_RNA)
where:
Base-Base interactions energy: -373.306
where: short stacking energy: -145.712
Base-Backbone interact. energy: -0.246
local terms energy: -155.457097
where:
bonds (distance) C4'-P energy: -28.860
bonds (distance) P-C4' energy: -25.047
flat angles C4'-P-C4' energy: -33.822
flat angles P-C4'-P energy: -21.368
tors. eta vs tors. theta energy: -46.362
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 393
Temperature: 1.100000
Total energy: -505.332841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.332841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.912526 (E_RNA)
where:
Base-Base interactions energy: -356.093
where: short stacking energy: -138.408
Base-Backbone interact. energy: -0.065
local terms energy: -149.754565
where:
bonds (distance) C4'-P energy: -23.195
bonds (distance) P-C4' energy: -30.288
flat angles C4'-P-C4' energy: -28.338
flat angles P-C4'-P energy: -23.886
tors. eta vs tors. theta energy: -44.047
Dist. restrs. and SS energy: 0.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 393
Temperature: 1.150000
Total energy: -501.712706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.712706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.897480 (E_RNA)
where:
Base-Base interactions energy: -360.273
where: short stacking energy: -138.560
Base-Backbone interact. energy: -0.239
local terms energy: -141.386188
where:
bonds (distance) C4'-P energy: -26.724
bonds (distance) P-C4' energy: -19.860
flat angles C4'-P-C4' energy: -27.319
flat angles P-C4'-P energy: -22.898
tors. eta vs tors. theta energy: -44.585
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 393
Temperature: 1.200000
Total energy: -496.687439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.687439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.084044 (E_RNA)
where:
Base-Base interactions energy: -344.517
where: short stacking energy: -131.853
Base-Backbone interact. energy: -0.012
local terms energy: -152.555472
where:
bonds (distance) C4'-P energy: -25.007
bonds (distance) P-C4' energy: -28.393
flat angles C4'-P-C4' energy: -29.693
flat angles P-C4'-P energy: -24.309
tors. eta vs tors. theta energy: -45.154
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 393
Temperature: 1.250000
Total energy: -483.175282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.175282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.768073 (E_RNA)
where:
Base-Base interactions energy: -349.264
where: short stacking energy: -136.807
Base-Backbone interact. energy: -0.014
local terms energy: -135.300006
where:
bonds (distance) C4'-P energy: -15.445
bonds (distance) P-C4' energy: -24.115
flat angles C4'-P-C4' energy: -30.206
flat angles P-C4'-P energy: -21.463
tors. eta vs tors. theta energy: -44.072
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 393
Temperature: 1.300000
Total energy: -475.337171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.337171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.989192 (E_RNA)
where:
Base-Base interactions energy: -337.542
where: short stacking energy: -126.688
Base-Backbone interact. energy: -0.130
local terms energy: -138.317687
where:
bonds (distance) C4'-P energy: -25.802
bonds (distance) P-C4' energy: -26.054
flat angles C4'-P-C4' energy: -23.641
flat angles P-C4'-P energy: -20.315
tors. eta vs tors. theta energy: -42.505
Dist. restrs. and SS energy: 0.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 393
Temperature: 1.350000
Total energy: -424.481172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.481172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.350946 (E_RNA)
where:
Base-Base interactions energy: -312.393
where: short stacking energy: -113.075
Base-Backbone interact. energy: -1.353
local terms energy: -112.605011
where:
bonds (distance) C4'-P energy: -20.046
bonds (distance) P-C4' energy: -21.877
flat angles C4'-P-C4' energy: -18.390
flat angles P-C4'-P energy: -18.246
tors. eta vs tors. theta energy: -34.046
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: 1, replica: 10
=====================================
Write number: 394
Temperature: 0.900000
Total energy: -546.196755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.196755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.550275 (E_RNA)
where:
Base-Base interactions energy: -392.193
where: short stacking energy: -154.594
Base-Backbone interact. energy: -0.002
local terms energy: -154.355503
where:
bonds (distance) C4'-P energy: -24.820
bonds (distance) P-C4' energy: -28.736
flat angles C4'-P-C4' energy: -26.961
flat angles P-C4'-P energy: -25.607
tors. eta vs tors. theta energy: -48.231
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 394
Temperature: 0.950000
Total energy: -535.525487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.525487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.705311 (E_RNA)
where:
Base-Base interactions energy: -383.101
where: short stacking energy: -151.980
Base-Backbone interact. energy: -0.015
local terms energy: -152.589332
where:
bonds (distance) C4'-P energy: -19.846
bonds (distance) P-C4' energy: -29.205
flat angles C4'-P-C4' energy: -32.334
flat angles P-C4'-P energy: -24.086
tors. eta vs tors. theta energy: -47.118
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 394
Temperature: 1.000000
Total energy: -535.843083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.843083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.144629 (E_RNA)
where:
Base-Base interactions energy: -382.280
where: short stacking energy: -150.179
Base-Backbone interact. energy: -0.037
local terms energy: -153.856279
where:
bonds (distance) C4'-P energy: -21.041
bonds (distance) P-C4' energy: -25.781
flat angles C4'-P-C4' energy: -32.625
flat angles P-C4'-P energy: -24.395
tors. eta vs tors. theta energy: -50.015
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 394
Temperature: 1.050000
Total energy: -549.969693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.969693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.283116 (E_RNA)
where:
Base-Base interactions energy: -392.705
where: short stacking energy: -156.745
Base-Backbone interact. energy: -0.039
local terms energy: -157.722072
where:
bonds (distance) C4'-P energy: -24.372
bonds (distance) P-C4' energy: -24.207
flat angles C4'-P-C4' energy: -33.577
flat angles P-C4'-P energy: -25.179
tors. eta vs tors. theta energy: -50.387
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 394
Temperature: 1.100000
Total energy: -519.965841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.965841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.290811 (E_RNA)
where:
Base-Base interactions energy: -380.525
where: short stacking energy: -144.486
Base-Backbone interact. energy: -0.001
local terms energy: -140.576798
where:
bonds (distance) C4'-P energy: -25.716
bonds (distance) P-C4' energy: -20.957
flat angles C4'-P-C4' energy: -25.242
flat angles P-C4'-P energy: -19.508
tors. eta vs tors. theta energy: -49.154
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.812 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 394
Temperature: 1.150000
Total energy: -503.517705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.517705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.853251 (E_RNA)
where:
Base-Base interactions energy: -363.505
where: short stacking energy: -139.679
Base-Backbone interact. energy: -0.002
local terms energy: -140.346065
where:
bonds (distance) C4'-P energy: -26.504
bonds (distance) P-C4' energy: -17.137
flat angles C4'-P-C4' energy: -26.606
flat angles P-C4'-P energy: -22.189
tors. eta vs tors. theta energy: -47.911
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 394
Temperature: 1.200000
Total energy: -503.166020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.166020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.446717 (E_RNA)
where:
Base-Base interactions energy: -364.287
where: short stacking energy: -145.276
Base-Backbone interact. energy: -0.001
local terms energy: -139.162667
where:
bonds (distance) C4'-P energy: -21.986
bonds (distance) P-C4' energy: -20.512
flat angles C4'-P-C4' energy: -28.961
flat angles P-C4'-P energy: -20.135
tors. eta vs tors. theta energy: -47.569
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 394
Temperature: 1.250000
Total energy: -495.910474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.910474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.951411 (E_RNA)
where:
Base-Base interactions energy: -353.816
where: short stacking energy: -132.130
Base-Backbone interact. energy: -0.291
local terms energy: -143.732916
where:
bonds (distance) C4'-P energy: -26.156
bonds (distance) P-C4' energy: -27.116
flat angles C4'-P-C4' energy: -28.900
flat angles P-C4'-P energy: -18.478
tors. eta vs tors. theta energy: -43.083
Dist. restrs. and SS energy: 1.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 394
Temperature: 1.300000
Total energy: -476.497865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.497865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.064484 (E_RNA)
where:
Base-Base interactions energy: -339.702
where: short stacking energy: -133.864
Base-Backbone interact. energy: -0.008
local terms energy: -137.353933
where:
bonds (distance) C4'-P energy: -17.110
bonds (distance) P-C4' energy: -26.688
flat angles C4'-P-C4' energy: -31.842
flat angles P-C4'-P energy: -18.890
tors. eta vs tors. theta energy: -42.823
Dist. restrs. and SS energy: 0.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 394
Temperature: 1.350000
Total energy: -417.960976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.960976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.819200 (E_RNA)
where:
Base-Base interactions energy: -313.001
where: short stacking energy: -121.436
Base-Backbone interact. energy: 2.898
local terms energy: -110.716097
where:
bonds (distance) C4'-P energy: -20.175
bonds (distance) P-C4' energy: -16.668
flat angles C4'-P-C4' energy: -23.995
flat angles P-C4'-P energy: -16.452
tors. eta vs tors. theta energy: -33.427
Dist. restrs. and SS energy: 2.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 395
Temperature: 0.900000
Total energy: -559.135292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.135292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.575934 (E_RNA)
where:
Base-Base interactions energy: -396.384
where: short stacking energy: -155.256
Base-Backbone interact. energy: -0.001
local terms energy: -163.191128
where:
bonds (distance) C4'-P energy: -29.224
bonds (distance) P-C4' energy: -26.158
flat angles C4'-P-C4' energy: -31.816
flat angles P-C4'-P energy: -24.380
tors. eta vs tors. theta energy: -51.612
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 395
Temperature: 0.950000
Total energy: -548.861510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.861510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.370990 (E_RNA)
where:
Base-Base interactions energy: -394.973
where: short stacking energy: -154.037
Base-Backbone interact. energy: -0.010
local terms energy: -154.388469
where:
bonds (distance) C4'-P energy: -27.031
bonds (distance) P-C4' energy: -29.740
flat angles C4'-P-C4' energy: -32.064
flat angles P-C4'-P energy: -17.254
tors. eta vs tors. theta energy: -48.300
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 395
Temperature: 1.000000
Total energy: -544.496120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.496120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.687087 (E_RNA)
where:
Base-Base interactions energy: -376.009
where: short stacking energy: -146.947
Base-Backbone interact. energy: -0.012
local terms energy: -168.666691
where:
bonds (distance) C4'-P energy: -31.944
bonds (distance) P-C4' energy: -31.490
flat angles C4'-P-C4' energy: -30.442
flat angles P-C4'-P energy: -25.479
tors. eta vs tors. theta energy: -49.312
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 395
Temperature: 1.050000
Total energy: -527.782400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.782400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.834166 (E_RNA)
where:
Base-Base interactions energy: -382.669
where: short stacking energy: -147.067
Base-Backbone interact. energy: -0.005
local terms energy: -147.159559
where:
bonds (distance) C4'-P energy: -26.334
bonds (distance) P-C4' energy: -23.739
flat angles C4'-P-C4' energy: -28.777
flat angles P-C4'-P energy: -19.907
tors. eta vs tors. theta energy: -48.403
Dist. restrs. and SS energy: 2.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 395
Temperature: 1.100000
Total energy: -536.636055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.636055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.028065 (E_RNA)
where:
Base-Base interactions energy: -379.560
where: short stacking energy: -150.253
Base-Backbone interact. energy: -0.001
local terms energy: -157.801612
where:
bonds (distance) C4'-P energy: -28.328
bonds (distance) P-C4' energy: -32.552
flat angles C4'-P-C4' energy: -28.804
flat angles P-C4'-P energy: -18.848
tors. eta vs tors. theta energy: -49.269
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 395
Temperature: 1.150000
Total energy: -513.314920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.314920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.623887 (E_RNA)
where:
Base-Base interactions energy: -366.449
where: short stacking energy: -143.447
Base-Backbone interact. energy: -0.798
local terms energy: -146.376758
where:
bonds (distance) C4'-P energy: -21.440
bonds (distance) P-C4' energy: -24.827
flat angles C4'-P-C4' energy: -31.525
flat angles P-C4'-P energy: -22.159
tors. eta vs tors. theta energy: -46.427
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: 7, replica: 2
=====================================
Write number: 395
Temperature: 1.200000
Total energy: -499.235102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.235102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.983851 (E_RNA)
where:
Base-Base interactions energy: -357.402
where: short stacking energy: -132.262
Base-Backbone interact. energy: -0.083
local terms energy: -142.499414
where:
bonds (distance) C4'-P energy: -24.170
bonds (distance) P-C4' energy: -30.442
flat angles C4'-P-C4' energy: -32.093
flat angles P-C4'-P energy: -12.846
tors. eta vs tors. theta energy: -42.948
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: 6
=====================================
Write number: 395
Temperature: 1.250000
Total energy: -486.330154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.330154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.209215 (E_RNA)
where:
Base-Base interactions energy: -350.161
where: short stacking energy: -136.971
Base-Backbone interact. energy: -0.020
local terms energy: -138.027671
where:
bonds (distance) C4'-P energy: -18.433
bonds (distance) P-C4' energy: -24.933
flat angles C4'-P-C4' energy: -30.529
flat angles P-C4'-P energy: -21.769
tors. eta vs tors. theta energy: -42.364
Dist. restrs. and SS energy: 1.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 395
Temperature: 1.300000
Total energy: -498.013784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.013784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.496204 (E_RNA)
where:
Base-Base interactions energy: -360.713
where: short stacking energy: -140.900
Base-Backbone interact. energy: -0.130
local terms energy: -137.653046
where:
bonds (distance) C4'-P energy: -24.855
bonds (distance) P-C4' energy: -22.578
flat angles C4'-P-C4' energy: -24.138
flat angles P-C4'-P energy: -17.616
tors. eta vs tors. theta energy: -48.466
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: 10, replica: 7
=====================================
Write number: 395
Temperature: 1.350000
Total energy: -422.914288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.914288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.197715 (E_RNA)
where:
Base-Base interactions energy: -294.072
where: short stacking energy: -102.948
Base-Backbone interact. energy: -0.316
local terms energy: -132.809567
where:
bonds (distance) C4'-P energy: -27.765
bonds (distance) P-C4' energy: -29.225
flat angles C4'-P-C4' energy: -24.801
flat angles P-C4'-P energy: -15.625
tors. eta vs tors. theta energy: -35.393
Dist. restrs. and SS energy: 4.283 (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: 10
=====================================
Write number: 396
Temperature: 0.900000
Total energy: -548.291291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.291291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.835579 (E_RNA)
where:
Base-Base interactions energy: -391.991
where: short stacking energy: -157.999
Base-Backbone interact. energy: -0.004
local terms energy: -156.840501
where:
bonds (distance) C4'-P energy: -28.495
bonds (distance) P-C4' energy: -27.539
flat angles C4'-P-C4' energy: -29.326
flat angles P-C4'-P energy: -21.536
tors. eta vs tors. theta energy: -49.944
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 396
Temperature: 0.950000
Total energy: -544.135459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.135459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.267594 (E_RNA)
where:
Base-Base interactions energy: -389.738
where: short stacking energy: -152.626
Base-Backbone interact. energy: -0.008
local terms energy: -154.521378
where:
bonds (distance) C4'-P energy: -27.125
bonds (distance) P-C4' energy: -23.348
flat angles C4'-P-C4' energy: -34.601
flat angles P-C4'-P energy: -21.122
tors. eta vs tors. theta energy: -48.325
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 396
Temperature: 1.000000
Total energy: -525.909588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.909588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.421452 (E_RNA)
where:
Base-Base interactions energy: -376.088
where: short stacking energy: -145.313
Base-Backbone interact. energy: -0.104
local terms energy: -150.229117
where:
bonds (distance) C4'-P energy: -23.825
bonds (distance) P-C4' energy: -33.084
flat angles C4'-P-C4' energy: -23.802
flat angles P-C4'-P energy: -25.908
tors. eta vs tors. theta energy: -43.610
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 396
Temperature: 1.050000
Total energy: -534.421091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.421091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.777103 (E_RNA)
where:
Base-Base interactions energy: -380.209
where: short stacking energy: -150.548
Base-Backbone interact. energy: -0.003
local terms energy: -154.565576
where:
bonds (distance) C4'-P energy: -25.551
bonds (distance) P-C4' energy: -25.683
flat angles C4'-P-C4' energy: -30.680
flat angles P-C4'-P energy: -24.195
tors. eta vs tors. theta energy: -48.457
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 396
Temperature: 1.100000
Total energy: -534.277622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.277622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.705590 (E_RNA)
where:
Base-Base interactions energy: -379.196
where: short stacking energy: -151.939
Base-Backbone interact. energy: -0.195
local terms energy: -157.728615
where:
bonds (distance) C4'-P energy: -30.026
bonds (distance) P-C4' energy: -28.968
flat angles C4'-P-C4' energy: -28.715
flat angles P-C4'-P energy: -20.240
tors. eta vs tors. theta energy: -49.779
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.414 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 396
Temperature: 1.150000
Total energy: -515.553252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.553252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.088842 (E_RNA)
where:
Base-Base interactions energy: -365.574
where: short stacking energy: -141.862
Base-Backbone interact. energy: -0.002
local terms energy: -150.513063
where:
bonds (distance) C4'-P energy: -22.767
bonds (distance) P-C4' energy: -28.255
flat angles C4'-P-C4' energy: -31.537
flat angles P-C4'-P energy: -23.394
tors. eta vs tors. theta energy: -44.560
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: 7, replica: 2
=====================================
Write number: 396
Temperature: 1.200000
Total energy: -503.707037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.707037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.703770 (E_RNA)
where:
Base-Base interactions energy: -362.631
where: short stacking energy: -132.795
Base-Backbone interact. energy: -0.003
local terms energy: -142.069245
where:
bonds (distance) C4'-P energy: -20.528
bonds (distance) P-C4' energy: -26.720
flat angles C4'-P-C4' energy: -27.623
flat angles P-C4'-P energy: -20.452
tors. eta vs tors. theta energy: -46.745
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: 396
Temperature: 1.250000
Total energy: -493.551289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.551289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.713542 (E_RNA)
where:
Base-Base interactions energy: -355.107
where: short stacking energy: -139.107
Base-Backbone interact. energy: -0.568
local terms energy: -139.334121
where:
bonds (distance) C4'-P energy: -19.898
bonds (distance) P-C4' energy: -22.659
flat angles C4'-P-C4' energy: -29.841
flat angles P-C4'-P energy: -22.916
tors. eta vs tors. theta energy: -44.019
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.295 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 396
Temperature: 1.300000
Total energy: -492.061341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.061341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.861927 (E_RNA)
where:
Base-Base interactions energy: -353.597
where: short stacking energy: -129.044
Base-Backbone interact. energy: -0.001
local terms energy: -139.263530
where:
bonds (distance) C4'-P energy: -24.943
bonds (distance) P-C4' energy: -27.629
flat angles C4'-P-C4' energy: -24.465
flat angles P-C4'-P energy: -18.992
tors. eta vs tors. theta energy: -43.234
Dist. restrs. and SS energy: 0.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 396
Temperature: 1.350000
Total energy: -410.627437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.627437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.567731 (E_RNA)
where:
Base-Base interactions energy: -301.335
where: short stacking energy: -107.886
Base-Backbone interact. energy: 1.218
local terms energy: -114.450430
where:
bonds (distance) C4'-P energy: -19.032
bonds (distance) P-C4' energy: -18.109
flat angles C4'-P-C4' energy: -28.358
flat angles P-C4'-P energy: -16.222
tors. eta vs tors. theta energy: -32.729
Dist. restrs. and SS energy: 3.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 397
Temperature: 0.900000
Total energy: -544.033399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.033399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.157916 (E_RNA)
where:
Base-Base interactions energy: -381.057
where: short stacking energy: -145.946
Base-Backbone interact. energy: -0.000
local terms energy: -163.100760
where:
bonds (distance) C4'-P energy: -25.461
bonds (distance) P-C4' energy: -31.688
flat angles C4'-P-C4' energy: -32.981
flat angles P-C4'-P energy: -23.511
tors. eta vs tors. theta energy: -49.459
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 397
Temperature: 0.950000
Total energy: -540.287908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.287908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.347543 (E_RNA)
where:
Base-Base interactions energy: -385.258
where: short stacking energy: -152.825
Base-Backbone interact. energy: -0.001
local terms energy: -155.088393
where:
bonds (distance) C4'-P energy: -31.362
bonds (distance) P-C4' energy: -18.661
flat angles C4'-P-C4' energy: -29.715
flat angles P-C4'-P energy: -27.707
tors. eta vs tors. theta energy: -47.643
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 397
Temperature: 1.000000
Total energy: -533.671234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.671234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.985461 (E_RNA)
where:
Base-Base interactions energy: -373.199
where: short stacking energy: -150.892
Base-Backbone interact. energy: -0.001
local terms energy: -160.784879
where:
bonds (distance) C4'-P energy: -32.453
bonds (distance) P-C4' energy: -23.369
flat angles C4'-P-C4' energy: -30.235
flat angles P-C4'-P energy: -27.476
tors. eta vs tors. theta energy: -47.252
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 397
Temperature: 1.050000
Total energy: -520.353150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.353150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.626583 (E_RNA)
where:
Base-Base interactions energy: -376.486
where: short stacking energy: -141.838
Base-Backbone interact. energy: -0.001
local terms energy: -144.459666
where:
bonds (distance) C4'-P energy: -13.240
bonds (distance) P-C4' energy: -24.894
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -27.194
tors. eta vs tors. theta energy: -48.295
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 397
Temperature: 1.100000
Total energy: -519.307904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.307904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.143406 (E_RNA)
where:
Base-Base interactions energy: -371.738
where: short stacking energy: -146.063
Base-Backbone interact. energy: -0.006
local terms energy: -148.400023
where:
bonds (distance) C4'-P energy: -27.490
bonds (distance) P-C4' energy: -24.239
flat angles C4'-P-C4' energy: -28.635
flat angles P-C4'-P energy: -19.472
tors. eta vs tors. theta energy: -48.564
Dist. restrs. and SS energy: 0.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 397
Temperature: 1.150000
Total energy: -516.827283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.827283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.307792 (E_RNA)
where:
Base-Base interactions energy: -359.086
where: short stacking energy: -142.540
Base-Backbone interact. energy: -0.001
local terms energy: -158.220861
where:
bonds (distance) C4'-P energy: -31.812
bonds (distance) P-C4' energy: -26.231
flat angles C4'-P-C4' energy: -31.655
flat angles P-C4'-P energy: -20.689
tors. eta vs tors. theta energy: -47.834
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: 4
=====================================
Write number: 397
Temperature: 1.200000
Total energy: -498.086894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.086894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.558620 (E_RNA)
where:
Base-Base interactions energy: -362.919
where: short stacking energy: -137.097
Base-Backbone interact. energy: -0.044
local terms energy: -135.595528
where:
bonds (distance) C4'-P energy: -23.091
bonds (distance) P-C4' energy: -22.433
flat angles C4'-P-C4' energy: -24.612
flat angles P-C4'-P energy: -21.640
tors. eta vs tors. theta energy: -43.820
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 397
Temperature: 1.250000
Total energy: -491.114354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.114354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.574208 (E_RNA)
where:
Base-Base interactions energy: -350.712
where: short stacking energy: -137.130
Base-Backbone interact. energy: -0.094
local terms energy: -140.767495
where:
bonds (distance) C4'-P energy: -21.266
bonds (distance) P-C4' energy: -23.490
flat angles C4'-P-C4' energy: -29.986
flat angles P-C4'-P energy: -20.107
tors. eta vs tors. theta energy: -45.919
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 397
Temperature: 1.300000
Total energy: -474.309438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.309438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.791087 (E_RNA)
where:
Base-Base interactions energy: -359.912
where: short stacking energy: -142.622
Base-Backbone interact. energy: -0.014
local terms energy: -115.581585
where:
bonds (distance) C4'-P energy: -12.846
bonds (distance) P-C4' energy: -13.998
flat angles C4'-P-C4' energy: -27.310
flat angles P-C4'-P energy: -16.958
tors. eta vs tors. theta energy: -44.469
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 397
Temperature: 1.350000
Total energy: -416.547454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.547454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.179655 (E_RNA)
where:
Base-Base interactions energy: -304.324
where: short stacking energy: -112.120
Base-Backbone interact. energy: 1.135
local terms energy: -115.990390
where:
bonds (distance) C4'-P energy: -22.485
bonds (distance) P-C4' energy: -18.495
flat angles C4'-P-C4' energy: -27.787
flat angles P-C4'-P energy: -15.803
tors. eta vs tors. theta energy: -31.419
Dist. restrs. and SS energy: 2.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 398
Temperature: 0.900000
Total energy: -541.553799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.553799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.859393 (E_RNA)
where:
Base-Base interactions energy: -388.356
where: short stacking energy: -157.440
Base-Backbone interact. energy: -0.001
local terms energy: -153.502179
where:
bonds (distance) C4'-P energy: -23.369
bonds (distance) P-C4' energy: -23.727
flat angles C4'-P-C4' energy: -32.958
flat angles P-C4'-P energy: -25.132
tors. eta vs tors. theta energy: -48.315
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 398
Temperature: 0.950000
Total energy: -545.571880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.571880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.834408 (E_RNA)
where:
Base-Base interactions energy: -382.380
where: short stacking energy: -147.670
Base-Backbone interact. energy: -0.004
local terms energy: -163.451300
where:
bonds (distance) C4'-P energy: -25.010
bonds (distance) P-C4' energy: -30.291
flat angles C4'-P-C4' energy: -33.506
flat angles P-C4'-P energy: -25.206
tors. eta vs tors. theta energy: -49.438
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: 3, replica: 3
=====================================
Write number: 398
Temperature: 1.000000
Total energy: -528.794974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.794974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.190779 (E_RNA)
where:
Base-Base interactions energy: -372.676
where: short stacking energy: -149.539
Base-Backbone interact. energy: -0.232
local terms energy: -156.283439
where:
bonds (distance) C4'-P energy: -29.295
bonds (distance) P-C4' energy: -27.731
flat angles C4'-P-C4' energy: -30.803
flat angles P-C4'-P energy: -20.265
tors. eta vs tors. theta energy: -48.190
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 398
Temperature: 1.050000
Total energy: -513.751128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.751128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.965128 (E_RNA)
where:
Base-Base interactions energy: -376.753
where: short stacking energy: -149.165
Base-Backbone interact. energy: -0.167
local terms energy: -137.045375
where:
bonds (distance) C4'-P energy: -22.300
bonds (distance) P-C4' energy: -23.053
flat angles C4'-P-C4' energy: -27.821
flat angles P-C4'-P energy: -19.786
tors. eta vs tors. theta energy: -44.086
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 398
Temperature: 1.100000
Total energy: -506.884337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.884337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.456651 (E_RNA)
where:
Base-Base interactions energy: -359.262
where: short stacking energy: -135.314
Base-Backbone interact. energy: 0.261
local terms energy: -148.455767
where:
bonds (distance) C4'-P energy: -26.695
bonds (distance) P-C4' energy: -24.318
flat angles C4'-P-C4' energy: -28.910
flat angles P-C4'-P energy: -21.101
tors. eta vs tors. theta energy: -47.432
Dist. restrs. and SS energy: 0.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 398
Temperature: 1.150000
Total energy: -517.172418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.172418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.276323 (E_RNA)
where:
Base-Base interactions energy: -376.744
where: short stacking energy: -141.099
Base-Backbone interact. energy: -0.001
local terms energy: -140.531398
where:
bonds (distance) C4'-P energy: -20.245
bonds (distance) P-C4' energy: -28.930
flat angles C4'-P-C4' energy: -26.281
flat angles P-C4'-P energy: -20.616
tors. eta vs tors. theta energy: -44.460
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 398
Temperature: 1.200000
Total energy: -488.085539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.085539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.714719 (E_RNA)
where:
Base-Base interactions energy: -354.471
where: short stacking energy: -132.618
Base-Backbone interact. energy: 0.599
local terms energy: -136.747756
where:
bonds (distance) C4'-P energy: -20.252
bonds (distance) P-C4' energy: -34.023
flat angles C4'-P-C4' energy: -24.202
flat angles P-C4'-P energy: -16.260
tors. eta vs tors. theta energy: -42.010
Dist. restrs. and SS energy: 0.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.906 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 398
Temperature: 1.250000
Total energy: -489.132718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.132718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.405062 (E_RNA)
where:
Base-Base interactions energy: -344.066
where: short stacking energy: -131.086
Base-Backbone interact. energy: 2.173
local terms energy: -147.512355
where:
bonds (distance) C4'-P energy: -26.503
bonds (distance) P-C4' energy: -24.719
flat angles C4'-P-C4' energy: -33.088
flat angles P-C4'-P energy: -19.663
tors. eta vs tors. theta energy: -43.539
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 398
Temperature: 1.300000
Total energy: -480.775075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.775075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.927658 (E_RNA)
where:
Base-Base interactions energy: -348.698
where: short stacking energy: -133.855
Base-Backbone interact. energy: -0.004
local terms energy: -133.225282
where:
bonds (distance) C4'-P energy: -19.316
bonds (distance) P-C4' energy: -20.380
flat angles C4'-P-C4' energy: -25.959
flat angles P-C4'-P energy: -22.199
tors. eta vs tors. theta energy: -45.371
Dist. restrs. and SS energy: 1.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 398
Temperature: 1.350000
Total energy: -398.663279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.663279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.926927 (E_RNA)
where:
Base-Base interactions energy: -284.713
where: short stacking energy: -100.491
Base-Backbone interact. energy: -0.383
local terms energy: -118.831840
where:
bonds (distance) C4'-P energy: -24.529
bonds (distance) P-C4' energy: -25.586
flat angles C4'-P-C4' energy: -24.690
flat angles P-C4'-P energy: -16.327
tors. eta vs tors. theta energy: -27.701
Dist. restrs. and SS energy: 5.264 (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: 10
=====================================
Write number: 399
Temperature: 0.900000
Total energy: -541.819842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.819842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.105247 (E_RNA)
where:
Base-Base interactions energy: -383.018
where: short stacking energy: -153.898
Base-Backbone interact. energy: -0.005
local terms energy: -159.082481
where:
bonds (distance) C4'-P energy: -28.013
bonds (distance) P-C4' energy: -27.837
flat angles C4'-P-C4' energy: -31.184
flat angles P-C4'-P energy: -23.272
tors. eta vs tors. theta energy: -48.775
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 399
Temperature: 0.950000
Total energy: -534.233129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.233129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.299583 (E_RNA)
where:
Base-Base interactions energy: -370.263
where: short stacking energy: -141.755
Base-Backbone interact. energy: -0.028
local terms energy: -165.009137
where:
bonds (distance) C4'-P energy: -29.245
bonds (distance) P-C4' energy: -32.331
flat angles C4'-P-C4' energy: -31.573
flat angles P-C4'-P energy: -24.039
tors. eta vs tors. theta energy: -47.821
Dist. restrs. and SS energy: 1.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 399
Temperature: 1.000000
Total energy: -525.664978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.664978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.005370 (E_RNA)
where:
Base-Base interactions energy: -369.260
where: short stacking energy: -147.675
Base-Backbone interact. energy: -0.024
local terms energy: -156.722235
where:
bonds (distance) C4'-P energy: -21.443
bonds (distance) P-C4' energy: -30.306
flat angles C4'-P-C4' energy: -31.546
flat angles P-C4'-P energy: -26.894
tors. eta vs tors. theta energy: -46.533
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 399
Temperature: 1.050000
Total energy: -528.882543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.882543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.673106 (E_RNA)
where:
Base-Base interactions energy: -366.675
where: short stacking energy: -147.281
Base-Backbone interact. energy: -0.015
local terms energy: -162.982683
where:
bonds (distance) C4'-P energy: -24.749
bonds (distance) P-C4' energy: -29.523
flat angles C4'-P-C4' energy: -32.274
flat angles P-C4'-P energy: -27.846
tors. eta vs tors. theta energy: -48.591
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: 9
=====================================
Write number: 399
Temperature: 1.100000
Total energy: -511.879974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.879974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.096999 (E_RNA)
where:
Base-Base interactions energy: -363.345
where: short stacking energy: -139.498
Base-Backbone interact. energy: 0.199
local terms energy: -148.950438
where:
bonds (distance) C4'-P energy: -29.711
bonds (distance) P-C4' energy: -25.908
flat angles C4'-P-C4' energy: -29.988
flat angles P-C4'-P energy: -20.048
tors. eta vs tors. theta energy: -43.296
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 399
Temperature: 1.150000
Total energy: -505.329258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.329258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.791517 (E_RNA)
where:
Base-Base interactions energy: -355.575
where: short stacking energy: -135.086
Base-Backbone interact. energy: 0.337
local terms energy: -150.553330
where:
bonds (distance) C4'-P energy: -30.723
bonds (distance) P-C4' energy: -30.785
flat angles C4'-P-C4' energy: -26.577
flat angles P-C4'-P energy: -19.181
tors. eta vs tors. theta energy: -43.286
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: 7, replica: 8
=====================================
Write number: 399
Temperature: 1.200000
Total energy: -503.943607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.943607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.253618 (E_RNA)
where:
Base-Base interactions energy: -360.563
where: short stacking energy: -136.772
Base-Backbone interact. energy: -0.004
local terms energy: -145.983479
where:
bonds (distance) C4'-P energy: -23.950
bonds (distance) P-C4' energy: -22.635
flat angles C4'-P-C4' energy: -27.761
flat angles P-C4'-P energy: -24.449
tors. eta vs tors. theta energy: -47.187
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.297 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 399
Temperature: 1.250000
Total energy: -488.729300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.729300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.133844 (E_RNA)
where:
Base-Base interactions energy: -349.923
where: short stacking energy: -130.728
Base-Backbone interact. energy: -0.175
local terms energy: -140.469079
where:
bonds (distance) C4'-P energy: -22.731
bonds (distance) P-C4' energy: -26.424
flat angles C4'-P-C4' energy: -27.650
flat angles P-C4'-P energy: -21.410
tors. eta vs tors. theta energy: -42.254
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.433 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 399
Temperature: 1.300000
Total energy: -460.464467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.464467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.834016 (E_RNA)
where:
Base-Base interactions energy: -336.580
where: short stacking energy: -130.806
Base-Backbone interact. energy: -0.008
local terms energy: -124.246115
where:
bonds (distance) C4'-P energy: -16.267
bonds (distance) P-C4' energy: -20.384
flat angles C4'-P-C4' energy: -27.442
flat angles P-C4'-P energy: -15.117
tors. eta vs tors. theta energy: -45.035
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 399
Temperature: 1.350000
Total energy: -412.629711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.629711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.672499 (E_RNA)
where:
Base-Base interactions energy: -298.287
where: short stacking energy: -108.736
Base-Backbone interact. energy: -0.249
local terms energy: -116.136550
where:
bonds (distance) C4'-P energy: -14.566
bonds (distance) P-C4' energy: -26.492
flat angles C4'-P-C4' energy: -23.130
flat angles P-C4'-P energy: -17.870
tors. eta vs tors. theta energy: -34.079
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: 1, replica: 3
=====================================
Write number: 400
Temperature: 0.900000
Total energy: -545.790802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.790802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.116987 (E_RNA)
where:
Base-Base interactions energy: -393.446
where: short stacking energy: -156.143
Base-Backbone interact. energy: -0.002
local terms energy: -152.668779
where:
bonds (distance) C4'-P energy: -26.044
bonds (distance) P-C4' energy: -28.848
flat angles C4'-P-C4' energy: -27.884
flat angles P-C4'-P energy: -18.156
tors. eta vs tors. theta energy: -51.736
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 400
Temperature: 0.950000
Total energy: -537.240394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.240394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.388830 (E_RNA)
where:
Base-Base interactions energy: -382.994
where: short stacking energy: -153.873
Base-Backbone interact. energy: -0.005
local terms energy: -154.389528
where:
bonds (distance) C4'-P energy: -31.744
bonds (distance) P-C4' energy: -26.000
flat angles C4'-P-C4' energy: -28.148
flat angles P-C4'-P energy: -23.071
tors. eta vs tors. theta energy: -45.426
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 400
Temperature: 1.000000
Total energy: -537.370497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.370497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.524480 (E_RNA)
where:
Base-Base interactions energy: -381.212
where: short stacking energy: -153.964
Base-Backbone interact. energy: -0.071
local terms energy: -156.541852
where:
bonds (distance) C4'-P energy: -27.579
bonds (distance) P-C4' energy: -28.779
flat angles C4'-P-C4' energy: -27.174
flat angles P-C4'-P energy: -22.827
tors. eta vs tors. theta energy: -50.183
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 400
Temperature: 1.050000
Total energy: -524.171985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.171985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.236977 (E_RNA)
where:
Base-Base interactions energy: -383.012
where: short stacking energy: -148.352
Base-Backbone interact. energy: -0.002
local terms energy: -141.222285
where:
bonds (distance) C4'-P energy: -20.795
bonds (distance) P-C4' energy: -23.748
flat angles C4'-P-C4' energy: -27.411
flat angles P-C4'-P energy: -20.151
tors. eta vs tors. theta energy: -49.117
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 400
Temperature: 1.100000
Total energy: -515.592074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.592074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.808055 (E_RNA)
where:
Base-Base interactions energy: -373.061
where: short stacking energy: -141.591
Base-Backbone interact. energy: -0.007
local terms energy: -142.740263
where:
bonds (distance) C4'-P energy: -23.615
bonds (distance) P-C4' energy: -22.829
flat angles C4'-P-C4' energy: -29.771
flat angles P-C4'-P energy: -22.994
tors. eta vs tors. theta energy: -43.530
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 400
Temperature: 1.150000
Total energy: -497.121389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.121389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.940611 (E_RNA)
where:
Base-Base interactions energy: -362.920
where: short stacking energy: -139.277
Base-Backbone interact. energy: 0.061
local terms energy: -135.164483
where:
bonds (distance) C4'-P energy: -23.862
bonds (distance) P-C4' energy: -21.425
flat angles C4'-P-C4' energy: -30.069
flat angles P-C4'-P energy: -16.093
tors. eta vs tors. theta energy: -43.715
Dist. restrs. and SS energy: 0.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 400
Temperature: 1.200000
Total energy: -490.085397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.085397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.446359 (E_RNA)
where:
Base-Base interactions energy: -361.017
where: short stacking energy: -140.425
Base-Backbone interact. energy: 1.839
local terms energy: -131.268047
where:
bonds (distance) C4'-P energy: -21.007
bonds (distance) P-C4' energy: -21.853
flat angles C4'-P-C4' energy: -26.705
flat angles P-C4'-P energy: -19.233
tors. eta vs tors. theta energy: -42.470
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 400
Temperature: 1.250000
Total energy: -483.374925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.374925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.697750 (E_RNA)
where:
Base-Base interactions energy: -341.158
where: short stacking energy: -125.367
Base-Backbone interact. energy: -0.237
local terms energy: -142.302674
where:
bonds (distance) C4'-P energy: -27.071
bonds (distance) P-C4' energy: -25.426
flat angles C4'-P-C4' energy: -24.566
flat angles P-C4'-P energy: -22.343
tors. eta vs tors. theta energy: -42.897
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 400
Temperature: 1.300000
Total energy: -483.565988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.565988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.890323 (E_RNA)
where:
Base-Base interactions energy: -346.989
where: short stacking energy: -128.858
Base-Backbone interact. energy: -0.021
local terms energy: -136.880562
where:
bonds (distance) C4'-P energy: -31.484
bonds (distance) P-C4' energy: -16.435
flat angles C4'-P-C4' energy: -21.543
flat angles P-C4'-P energy: -24.163
tors. eta vs tors. theta energy: -43.255
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: 10, replica: 7
=====================================
Write number: 400
Temperature: 1.350000
Total energy: -403.923161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.923161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.635942 (E_RNA)
where:
Base-Base interactions energy: -293.749
where: short stacking energy: -110.131
Base-Backbone interact. energy: -0.056
local terms energy: -111.830671
where:
bonds (distance) C4'-P energy: -23.318
bonds (distance) P-C4' energy: -24.758
flat angles C4'-P-C4' energy: -23.247
flat angles P-C4'-P energy: -12.980
tors. eta vs tors. theta energy: -27.528
Dist. restrs. and SS energy: 1.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 401
Temperature: 0.900000
Total energy: -547.742854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.742854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.064257 (E_RNA)
where:
Base-Base interactions energy: -392.840
where: short stacking energy: -152.559
Base-Backbone interact. energy: -0.002
local terms energy: -155.473402
where:
bonds (distance) C4'-P energy: -24.086
bonds (distance) P-C4' energy: -26.812
flat angles C4'-P-C4' energy: -30.306
flat angles P-C4'-P energy: -27.152
tors. eta vs tors. theta energy: -47.118
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 401
Temperature: 0.950000
Total energy: -543.549799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.549799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.748751 (E_RNA)
where:
Base-Base interactions energy: -382.330
where: short stacking energy: -146.407
Base-Backbone interact. energy: -0.003
local terms energy: -161.416117
where:
bonds (distance) C4'-P energy: -25.242
bonds (distance) P-C4' energy: -28.293
flat angles C4'-P-C4' energy: -33.362
flat angles P-C4'-P energy: -25.454
tors. eta vs tors. theta energy: -49.065
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: 1
=====================================
Write number: 401
Temperature: 1.000000
Total energy: -525.661274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.661274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.845561 (E_RNA)
where:
Base-Base interactions energy: -371.439
where: short stacking energy: -150.255
Base-Backbone interact. energy: -0.247
local terms energy: -154.227044
where:
bonds (distance) C4'-P energy: -20.995
bonds (distance) P-C4' energy: -29.754
flat angles C4'-P-C4' energy: -29.942
flat angles P-C4'-P energy: -23.943
tors. eta vs tors. theta energy: -49.593
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 401
Temperature: 1.050000
Total energy: -520.170132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.170132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.545907 (E_RNA)
where:
Base-Base interactions energy: -366.541
where: short stacking energy: -143.639
Base-Backbone interact. energy: -0.004
local terms energy: -154.001697
where:
bonds (distance) C4'-P energy: -27.686
bonds (distance) P-C4' energy: -24.059
flat angles C4'-P-C4' energy: -31.340
flat angles P-C4'-P energy: -21.412
tors. eta vs tors. theta energy: -49.505
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: 5, replica: 9
=====================================
Write number: 401
Temperature: 1.100000
Total energy: -504.372950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.372950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.986293 (E_RNA)
where:
Base-Base interactions energy: -356.236
where: short stacking energy: -137.742
Base-Backbone interact. energy: -0.034
local terms energy: -148.715501
where:
bonds (distance) C4'-P energy: -26.563
bonds (distance) P-C4' energy: -27.091
flat angles C4'-P-C4' energy: -33.715
flat angles P-C4'-P energy: -17.535
tors. eta vs tors. theta energy: -43.811
Dist. restrs. and SS energy: 0.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 401
Temperature: 1.150000
Total energy: -497.884184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.884184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.601353 (E_RNA)
where:
Base-Base interactions energy: -358.559
where: short stacking energy: -128.838
Base-Backbone interact. energy: -0.086
local terms energy: -144.218573
where:
bonds (distance) C4'-P energy: -30.552
bonds (distance) P-C4' energy: -23.629
flat angles C4'-P-C4' energy: -28.064
flat angles P-C4'-P energy: -17.633
tors. eta vs tors. theta energy: -44.342
Dist. restrs. and SS energy: 0.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.262 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 401
Temperature: 1.200000
Total energy: -479.505551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.505551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.674564 (E_RNA)
where:
Base-Base interactions energy: -353.532
where: short stacking energy: -137.694
Base-Backbone interact. energy: -0.072
local terms energy: -127.583104
where:
bonds (distance) C4'-P energy: -23.427
bonds (distance) P-C4' energy: -19.446
flat angles C4'-P-C4' energy: -28.650
flat angles P-C4'-P energy: -13.844
tors. eta vs tors. theta energy: -42.217
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.512 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 401
Temperature: 1.250000
Total energy: -483.930873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.930873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.061011 (E_RNA)
where:
Base-Base interactions energy: -351.880
where: short stacking energy: -138.463
Base-Backbone interact. energy: -0.095
local terms energy: -132.086083
where:
bonds (distance) C4'-P energy: -26.765
bonds (distance) P-C4' energy: -21.100
flat angles C4'-P-C4' energy: -25.696
flat angles P-C4'-P energy: -15.545
tors. eta vs tors. theta energy: -42.981
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 401
Temperature: 1.300000
Total energy: -473.529312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.529312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.733744 (E_RNA)
where:
Base-Base interactions energy: -340.062
where: short stacking energy: -126.874
Base-Backbone interact. energy: -0.071
local terms energy: -133.601008
where:
bonds (distance) C4'-P energy: -22.124
bonds (distance) P-C4' energy: -16.285
flat angles C4'-P-C4' energy: -30.909
flat angles P-C4'-P energy: -23.407
tors. eta vs tors. theta energy: -40.876
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 401
Temperature: 1.350000
Total energy: -406.621204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.621204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.792497 (E_RNA)
where:
Base-Base interactions energy: -295.331
where: short stacking energy: -106.079
Base-Backbone interact. energy: -0.239
local terms energy: -114.222067
where:
bonds (distance) C4'-P energy: -20.142
bonds (distance) P-C4' energy: -21.894
flat angles C4'-P-C4' energy: -22.883
flat angles P-C4'-P energy: -18.993
tors. eta vs tors. theta energy: -30.310
Dist. restrs. and SS energy: 3.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 402
Temperature: 0.900000
Total energy: -548.088489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.088489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.119392 (E_RNA)
where:
Base-Base interactions energy: -390.699
where: short stacking energy: -154.508
Base-Backbone interact. energy: -0.003
local terms energy: -158.417364
where:
bonds (distance) C4'-P energy: -26.744
bonds (distance) P-C4' energy: -27.149
flat angles C4'-P-C4' energy: -30.630
flat angles P-C4'-P energy: -23.938
tors. eta vs tors. theta energy: -49.958
Dist. restrs. and SS energy: 1.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 402
Temperature: 0.950000
Total energy: -538.638147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.638147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.854478 (E_RNA)
where:
Base-Base interactions energy: -383.192
where: short stacking energy: -148.194
Base-Backbone interact. energy: -0.199
local terms energy: -155.463348
where:
bonds (distance) C4'-P energy: -24.080
bonds (distance) P-C4' energy: -30.777
flat angles C4'-P-C4' energy: -32.707
flat angles P-C4'-P energy: -22.452
tors. eta vs tors. theta energy: -45.448
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 402
Temperature: 1.000000
Total energy: -526.449343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.449343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.881536 (E_RNA)
where:
Base-Base interactions energy: -369.568
where: short stacking energy: -144.616
Base-Backbone interact. energy: -0.005
local terms energy: -158.308216
where:
bonds (distance) C4'-P energy: -25.834
bonds (distance) P-C4' energy: -31.401
flat angles C4'-P-C4' energy: -31.377
flat angles P-C4'-P energy: -20.934
tors. eta vs tors. theta energy: -48.762
Dist. restrs. and SS energy: 1.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 402
Temperature: 1.050000
Total energy: -522.958105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.958105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.447244 (E_RNA)
where:
Base-Base interactions energy: -380.080
where: short stacking energy: -150.438
Base-Backbone interact. energy: -0.015
local terms energy: -143.352641
where:
bonds (distance) C4'-P energy: -18.994
bonds (distance) P-C4' energy: -25.178
flat angles C4'-P-C4' energy: -30.403
flat angles P-C4'-P energy: -22.814
tors. eta vs tors. theta energy: -45.964
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 402
Temperature: 1.100000
Total energy: -515.813480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.813480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.299709 (E_RNA)
where:
Base-Base interactions energy: -349.556
where: short stacking energy: -137.783
Base-Backbone interact. energy: -0.016
local terms energy: -168.275076
where:
bonds (distance) C4'-P energy: -30.222
bonds (distance) P-C4' energy: -31.851
flat angles C4'-P-C4' energy: -32.569
flat angles P-C4'-P energy: -24.642
tors. eta vs tors. theta energy: -48.990
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.547 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 402
Temperature: 1.150000
Total energy: -504.508001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.508001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.035249 (E_RNA)
where:
Base-Base interactions energy: -355.677
where: short stacking energy: -137.583
Base-Backbone interact. energy: -0.260
local terms energy: -149.098516
where:
bonds (distance) C4'-P energy: -23.058
bonds (distance) P-C4' energy: -31.042
flat angles C4'-P-C4' energy: -27.154
flat angles P-C4'-P energy: -18.569
tors. eta vs tors. theta energy: -49.277
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: 8
=====================================
Write number: 402
Temperature: 1.200000
Total energy: -497.773771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.773771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.917265 (E_RNA)
where:
Base-Base interactions energy: -361.844
where: short stacking energy: -138.526
Base-Backbone interact. energy: -0.031
local terms energy: -136.042031
where:
bonds (distance) C4'-P energy: -13.787
bonds (distance) P-C4' energy: -25.524
flat angles C4'-P-C4' energy: -32.068
flat angles P-C4'-P energy: -20.972
tors. eta vs tors. theta energy: -43.691
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 402
Temperature: 1.250000
Total energy: -485.075747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.075747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.645221 (E_RNA)
where:
Base-Base interactions energy: -351.394
where: short stacking energy: -136.353
Base-Backbone interact. energy: -0.104
local terms energy: -134.147264
where:
bonds (distance) C4'-P energy: -26.549
bonds (distance) P-C4' energy: -19.026
flat angles C4'-P-C4' energy: -28.069
flat angles P-C4'-P energy: -19.395
tors. eta vs tors. theta energy: -41.108
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: 9, replica: 5
=====================================
Write number: 402
Temperature: 1.300000
Total energy: -479.536157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.536157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.817854 (E_RNA)
where:
Base-Base interactions energy: -350.950
where: short stacking energy: -131.423
Base-Backbone interact. energy: -0.537
local terms energy: -128.330580
where:
bonds (distance) C4'-P energy: -18.245
bonds (distance) P-C4' energy: -27.888
flat angles C4'-P-C4' energy: -23.955
flat angles P-C4'-P energy: -17.399
tors. eta vs tors. theta energy: -40.844
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 402
Temperature: 1.350000
Total energy: -403.974515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.974515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.400394 (E_RNA)
where:
Base-Base interactions energy: -293.489
where: short stacking energy: -111.452
Base-Backbone interact. energy: -1.361
local terms energy: -117.777654
where:
bonds (distance) C4'-P energy: -18.213
bonds (distance) P-C4' energy: -22.303
flat angles C4'-P-C4' energy: -28.221
flat angles P-C4'-P energy: -20.453
tors. eta vs tors. theta energy: -28.588
Dist. restrs. and SS energy: 8.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 403
Temperature: 0.900000
Total energy: -549.893249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.893249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.051876 (E_RNA)
where:
Base-Base interactions energy: -390.434
where: short stacking energy: -149.633
Base-Backbone interact. energy: -0.001
local terms energy: -159.616627
where:
bonds (distance) C4'-P energy: -23.296
bonds (distance) P-C4' energy: -27.633
flat angles C4'-P-C4' energy: -33.876
flat angles P-C4'-P energy: -24.746
tors. eta vs tors. theta energy: -50.066
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 403
Temperature: 0.950000
Total energy: -534.007847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.007847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.231426 (E_RNA)
where:
Base-Base interactions energy: -379.867
where: short stacking energy: -151.682
Base-Backbone interact. energy: -0.359
local terms energy: -154.005783
where:
bonds (distance) C4'-P energy: -29.242
bonds (distance) P-C4' energy: -25.808
flat angles C4'-P-C4' energy: -28.281
flat angles P-C4'-P energy: -24.353
tors. eta vs tors. theta energy: -46.323
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 403
Temperature: 1.000000
Total energy: -532.335514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.335514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.721409 (E_RNA)
where:
Base-Base interactions energy: -376.950
where: short stacking energy: -153.720
Base-Backbone interact. energy: -0.001
local terms energy: -155.770439
where:
bonds (distance) C4'-P energy: -27.311
bonds (distance) P-C4' energy: -27.131
flat angles C4'-P-C4' energy: -29.545
flat angles P-C4'-P energy: -20.630
tors. eta vs tors. theta energy: -51.153
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 403
Temperature: 1.050000
Total energy: -528.476437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.476437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.992604 (E_RNA)
where:
Base-Base interactions energy: -375.674
where: short stacking energy: -151.846
Base-Backbone interact. energy: -0.001
local terms energy: -154.934995
where:
bonds (distance) C4'-P energy: -25.639
bonds (distance) P-C4' energy: -27.303
flat angles C4'-P-C4' energy: -29.931
flat angles P-C4'-P energy: -20.638
tors. eta vs tors. theta energy: -51.424
Dist. restrs. and SS energy: 0.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.618 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 403
Temperature: 1.100000
Total energy: -514.036108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.036108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.636464 (E_RNA)
where:
Base-Base interactions energy: -368.909
where: short stacking energy: -145.556
Base-Backbone interact. energy: -0.016
local terms energy: -146.493341
where:
bonds (distance) C4'-P energy: -23.963
bonds (distance) P-C4' energy: -17.653
flat angles C4'-P-C4' energy: -33.956
flat angles P-C4'-P energy: -20.578
tors. eta vs tors. theta energy: -50.343
Dist. restrs. and SS energy: 0.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 403
Temperature: 1.150000
Total energy: -516.575026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.575026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.963187 (E_RNA)
where:
Base-Base interactions energy: -366.499
where: short stacking energy: -139.775
Base-Backbone interact. energy: -0.042
local terms energy: -150.421829
where:
bonds (distance) C4'-P energy: -19.252
bonds (distance) P-C4' energy: -29.018
flat angles C4'-P-C4' energy: -33.091
flat angles P-C4'-P energy: -23.896
tors. eta vs tors. theta energy: -45.165
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 403
Temperature: 1.200000
Total energy: -497.690126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.690126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.355077 (E_RNA)
where:
Base-Base interactions energy: -355.209
where: short stacking energy: -137.919
Base-Backbone interact. energy: -0.001
local terms energy: -143.144778
where:
bonds (distance) C4'-P energy: -28.166
bonds (distance) P-C4' energy: -21.379
flat angles C4'-P-C4' energy: -28.948
flat angles P-C4'-P energy: -18.878
tors. eta vs tors. theta energy: -45.775
Dist. restrs. and SS energy: 0.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 403
Temperature: 1.250000
Total energy: -489.621711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.621711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.104347 (E_RNA)
where:
Base-Base interactions energy: -343.027
where: short stacking energy: -126.131
Base-Backbone interact. energy: -0.239
local terms energy: -146.838484
where:
bonds (distance) C4'-P energy: -24.570
bonds (distance) P-C4' energy: -24.946
flat angles C4'-P-C4' energy: -27.505
flat angles P-C4'-P energy: -24.346
tors. eta vs tors. theta energy: -45.471
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 403
Temperature: 1.300000
Total energy: -493.872431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.872431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.073751 (E_RNA)
where:
Base-Base interactions energy: -343.669
where: short stacking energy: -131.589
Base-Backbone interact. energy: -0.053
local terms energy: -150.680021
where:
bonds (distance) C4'-P energy: -26.124
bonds (distance) P-C4' energy: -25.896
flat angles C4'-P-C4' energy: -31.838
flat angles P-C4'-P energy: -20.977
tors. eta vs tors. theta energy: -45.845
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 403
Temperature: 1.350000
Total energy: -408.049986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.049986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.979025 (E_RNA)
where:
Base-Base interactions energy: -298.820
where: short stacking energy: -111.793
Base-Backbone interact. energy: -0.470
local terms energy: -110.688849
where:
bonds (distance) C4'-P energy: -22.694
bonds (distance) P-C4' energy: -18.814
flat angles C4'-P-C4' energy: -25.462
flat angles P-C4'-P energy: -15.109
tors. eta vs tors. theta energy: -28.609
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: 1, replica: 2
=====================================
Write number: 404
Temperature: 0.900000
Total energy: -546.755296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.755296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.253164 (E_RNA)
where:
Base-Base interactions energy: -386.705
where: short stacking energy: -153.324
Base-Backbone interact. energy: -0.306
local terms energy: -160.242105
where:
bonds (distance) C4'-P energy: -26.069
bonds (distance) P-C4' energy: -27.493
flat angles C4'-P-C4' energy: -32.869
flat angles P-C4'-P energy: -26.677
tors. eta vs tors. theta energy: -47.133
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: 2, replica: 10
=====================================
Write number: 404
Temperature: 0.950000
Total energy: -537.300081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.300081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.693419 (E_RNA)
where:
Base-Base interactions energy: -379.605
where: short stacking energy: -144.703
Base-Backbone interact. energy: -0.041
local terms energy: -158.046694
where:
bonds (distance) C4'-P energy: -27.866
bonds (distance) P-C4' energy: -25.911
flat angles C4'-P-C4' energy: -34.438
flat angles P-C4'-P energy: -21.647
tors. eta vs tors. theta energy: -48.185
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 404
Temperature: 1.000000
Total energy: -541.595177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.595177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.664873 (E_RNA)
where:
Base-Base interactions energy: -383.879
where: short stacking energy: -146.216
Base-Backbone interact. energy: -0.018
local terms energy: -157.768090
where:
bonds (distance) C4'-P energy: -29.542
bonds (distance) P-C4' energy: -25.869
flat angles C4'-P-C4' energy: -30.971
flat angles P-C4'-P energy: -23.344
tors. eta vs tors. theta energy: -48.041
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 404
Temperature: 1.050000
Total energy: -530.642686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.642686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.437960 (E_RNA)
where:
Base-Base interactions energy: -373.047
where: short stacking energy: -145.963
Base-Backbone interact. energy: -0.243
local terms energy: -158.148231
where:
bonds (distance) C4'-P energy: -24.428
bonds (distance) P-C4' energy: -26.587
flat angles C4'-P-C4' energy: -33.235
flat angles P-C4'-P energy: -24.229
tors. eta vs tors. theta energy: -49.668
Dist. restrs. and SS energy: 0.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 404
Temperature: 1.100000
Total energy: -520.252130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.252130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.492272 (E_RNA)
where:
Base-Base interactions energy: -363.744
where: short stacking energy: -147.233
Base-Backbone interact. energy: -0.201
local terms energy: -157.547895
where:
bonds (distance) C4'-P energy: -27.773
bonds (distance) P-C4' energy: -30.959
flat angles C4'-P-C4' energy: -28.310
flat angles P-C4'-P energy: -20.757
tors. eta vs tors. theta energy: -49.748
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: 6
=====================================
Write number: 404
Temperature: 1.150000
Total energy: -515.807537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.807537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.137005 (E_RNA)
where:
Base-Base interactions energy: -372.465
where: short stacking energy: -141.561
Base-Backbone interact. energy: 0.286
local terms energy: -144.721670
where:
bonds (distance) C4'-P energy: -28.879
bonds (distance) P-C4' energy: -21.704
flat angles C4'-P-C4' energy: -27.129
flat angles P-C4'-P energy: -22.583
tors. eta vs tors. theta energy: -44.426
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 404
Temperature: 1.200000
Total energy: -505.811505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.811505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.330944 (E_RNA)
where:
Base-Base interactions energy: -355.952
where: short stacking energy: -140.840
Base-Backbone interact. energy: 0.019
local terms energy: -150.398065
where:
bonds (distance) C4'-P energy: -27.067
bonds (distance) P-C4' energy: -27.729
flat angles C4'-P-C4' energy: -28.211
flat angles P-C4'-P energy: -22.339
tors. eta vs tors. theta energy: -45.053
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 404
Temperature: 1.250000
Total energy: -491.159579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.159579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.631590 (E_RNA)
where:
Base-Base interactions energy: -358.013
where: short stacking energy: -133.490
Base-Backbone interact. energy: -0.631
local terms energy: -132.987136
where:
bonds (distance) C4'-P energy: -25.729
bonds (distance) P-C4' energy: -16.333
flat angles C4'-P-C4' energy: -28.040
flat angles P-C4'-P energy: -18.122
tors. eta vs tors. theta energy: -44.764
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 404
Temperature: 1.300000
Total energy: -472.661811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.661811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.917997 (E_RNA)
where:
Base-Base interactions energy: -342.418
where: short stacking energy: -130.719
Base-Backbone interact. energy: -0.026
local terms energy: -130.474163
where:
bonds (distance) C4'-P energy: -26.115
bonds (distance) P-C4' energy: -16.384
flat angles C4'-P-C4' energy: -25.485
flat angles P-C4'-P energy: -21.497
tors. eta vs tors. theta energy: -40.992
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 404
Temperature: 1.350000
Total energy: -424.491359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.491359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.352075 (E_RNA)
where:
Base-Base interactions energy: -302.551
where: short stacking energy: -111.225
Base-Backbone interact. energy: 2.015
local terms energy: -129.815789
where:
bonds (distance) C4'-P energy: -23.954
bonds (distance) P-C4' energy: -26.738
flat angles C4'-P-C4' energy: -29.334
flat angles P-C4'-P energy: -17.147
tors. eta vs tors. theta energy: -32.643
Dist. restrs. and SS energy: 5.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 405
Temperature: 0.900000
Total energy: -550.885735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.885735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.350961 (E_RNA)
where:
Base-Base interactions energy: -388.240
where: short stacking energy: -147.382
Base-Backbone interact. energy: 0.001
local terms energy: -163.111421
where:
bonds (distance) C4'-P energy: -30.852
bonds (distance) P-C4' energy: -31.649
flat angles C4'-P-C4' energy: -31.236
flat angles P-C4'-P energy: -22.455
tors. eta vs tors. theta energy: -46.920
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: 2, replica: 1
=====================================
Write number: 405
Temperature: 0.950000
Total energy: -538.905324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.905324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.672960 (E_RNA)
where:
Base-Base interactions energy: -383.618
where: short stacking energy: -145.112
Base-Backbone interact. energy: -0.082
local terms energy: -155.973439
where:
bonds (distance) C4'-P energy: -27.299
bonds (distance) P-C4' energy: -35.756
flat angles C4'-P-C4' energy: -29.734
flat angles P-C4'-P energy: -16.611
tors. eta vs tors. theta energy: -46.573
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: 3, replica: 10
=====================================
Write number: 405
Temperature: 1.000000
Total energy: -533.837944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.837944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.052371 (E_RNA)
where:
Base-Base interactions energy: -379.601
where: short stacking energy: -149.262
Base-Backbone interact. energy: -0.002
local terms energy: -154.450191
where:
bonds (distance) C4'-P energy: -26.629
bonds (distance) P-C4' energy: -28.861
flat angles C4'-P-C4' energy: -33.450
flat angles P-C4'-P energy: -18.885
tors. eta vs tors. theta energy: -46.625
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 405
Temperature: 1.050000
Total energy: -518.660458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.660458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.783612 (E_RNA)
where:
Base-Base interactions energy: -373.930
where: short stacking energy: -146.154
Base-Backbone interact. energy: -0.002
local terms energy: -144.851479
where:
bonds (distance) C4'-P energy: -29.128
bonds (distance) P-C4' energy: -21.020
flat angles C4'-P-C4' energy: -31.567
flat angles P-C4'-P energy: -14.269
tors. eta vs tors. theta energy: -48.867
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 405
Temperature: 1.100000
Total energy: -522.367806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.367806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.482943 (E_RNA)
where:
Base-Base interactions energy: -372.255
where: short stacking energy: -142.081
Base-Backbone interact. energy: -0.010
local terms energy: -150.687165
where:
bonds (distance) C4'-P energy: -27.896
bonds (distance) P-C4' energy: -21.344
flat angles C4'-P-C4' energy: -33.576
flat angles P-C4'-P energy: -23.053
tors. eta vs tors. theta energy: -44.817
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 405
Temperature: 1.150000
Total energy: -514.091340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.091340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.267300 (E_RNA)
where:
Base-Base interactions energy: -373.280
where: short stacking energy: -147.055
Base-Backbone interact. energy: -0.005
local terms energy: -140.982027
where:
bonds (distance) C4'-P energy: -24.053
bonds (distance) P-C4' energy: -12.588
flat angles C4'-P-C4' energy: -34.039
flat angles P-C4'-P energy: -24.315
tors. eta vs tors. theta energy: -45.987
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 405
Temperature: 1.200000
Total energy: -481.804244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.804244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.613292 (E_RNA)
where:
Base-Base interactions energy: -344.474
where: short stacking energy: -131.720
Base-Backbone interact. energy: -0.131
local terms energy: -138.398001
where:
bonds (distance) C4'-P energy: -30.432
bonds (distance) P-C4' energy: -20.592
flat angles C4'-P-C4' energy: -30.017
flat angles P-C4'-P energy: -17.829
tors. eta vs tors. theta energy: -39.528
Dist. restrs. and SS energy: 0.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 405
Temperature: 1.250000
Total energy: -495.646168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.646168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.724508 (E_RNA)
where:
Base-Base interactions energy: -352.802
where: short stacking energy: -138.612
Base-Backbone interact. energy: -0.011
local terms energy: -142.911563
where:
bonds (distance) C4'-P energy: -32.675
bonds (distance) P-C4' energy: -22.809
flat angles C4'-P-C4' energy: -25.869
flat angles P-C4'-P energy: -20.031
tors. eta vs tors. theta energy: -41.527
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 405
Temperature: 1.300000
Total energy: -474.617958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.617958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.473720 (E_RNA)
where:
Base-Base interactions energy: -353.453
where: short stacking energy: -137.569
Base-Backbone interact. energy: -0.003
local terms energy: -122.018078
where:
bonds (distance) C4'-P energy: -10.922
bonds (distance) P-C4' energy: -21.866
flat angles C4'-P-C4' energy: -30.384
flat angles P-C4'-P energy: -16.399
tors. eta vs tors. theta energy: -42.447
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: 10, replica: 7
=====================================
Write number: 405
Temperature: 1.350000
Total energy: -406.519478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.519478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.480067 (E_RNA)
where:
Base-Base interactions energy: -295.037
where: short stacking energy: -112.415
Base-Backbone interact. energy: 0.145
local terms energy: -117.588500
where:
bonds (distance) C4'-P energy: -21.440
bonds (distance) P-C4' energy: -26.995
flat angles C4'-P-C4' energy: -19.862
flat angles P-C4'-P energy: -16.860
tors. eta vs tors. theta energy: -32.430
Dist. restrs. and SS energy: 5.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 406
Temperature: 0.900000
Total energy: -549.224182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.224182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.454401 (E_RNA)
where:
Base-Base interactions energy: -383.811
where: short stacking energy: -154.360
Base-Backbone interact. energy: -0.279
local terms energy: -165.364155
where:
bonds (distance) C4'-P energy: -28.193
bonds (distance) P-C4' energy: -29.641
flat angles C4'-P-C4' energy: -34.137
flat angles P-C4'-P energy: -24.280
tors. eta vs tors. theta energy: -49.114
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 406
Temperature: 0.950000
Total energy: -532.346742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.346742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.575734 (E_RNA)
where:
Base-Base interactions energy: -373.384
where: short stacking energy: -145.886
Base-Backbone interact. energy: -0.002
local terms energy: -159.189823
where:
bonds (distance) C4'-P energy: -26.930
bonds (distance) P-C4' energy: -27.234
flat angles C4'-P-C4' energy: -30.888
flat angles P-C4'-P energy: -25.131
tors. eta vs tors. theta energy: -49.007
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 406
Temperature: 1.000000
Total energy: -529.935482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.935482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.089416 (E_RNA)
where:
Base-Base interactions energy: -377.027
where: short stacking energy: -140.751
Base-Backbone interact. energy: -0.059
local terms energy: -153.004095
where:
bonds (distance) C4'-P energy: -28.492
bonds (distance) P-C4' energy: -30.955
flat angles C4'-P-C4' energy: -28.942
flat angles P-C4'-P energy: -22.172
tors. eta vs tors. theta energy: -42.444
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 406
Temperature: 1.050000
Total energy: -522.630843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.630843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.032233 (E_RNA)
where:
Base-Base interactions energy: -371.496
where: short stacking energy: -145.803
Base-Backbone interact. energy: -0.284
local terms energy: -151.252436
where:
bonds (distance) C4'-P energy: -29.543
bonds (distance) P-C4' energy: -28.943
flat angles C4'-P-C4' energy: -30.020
flat angles P-C4'-P energy: -17.062
tors. eta vs tors. theta energy: -45.685
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 406
Temperature: 1.100000
Total energy: -518.901837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.901837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.390729 (E_RNA)
where:
Base-Base interactions energy: -365.649
where: short stacking energy: -137.258
Base-Backbone interact. energy: -0.020
local terms energy: -154.047200
where:
bonds (distance) C4'-P energy: -29.692
bonds (distance) P-C4' energy: -24.350
flat angles C4'-P-C4' energy: -29.141
flat angles P-C4'-P energy: -22.310
tors. eta vs tors. theta energy: -48.554
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 406
Temperature: 1.150000
Total energy: -508.342720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.342720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.779371 (E_RNA)
where:
Base-Base interactions energy: -368.700
where: short stacking energy: -144.030
Base-Backbone interact. energy: 0.141
local terms energy: -140.220280
where:
bonds (distance) C4'-P energy: -21.767
bonds (distance) P-C4' energy: -19.705
flat angles C4'-P-C4' energy: -31.872
flat angles P-C4'-P energy: -18.536
tors. eta vs tors. theta energy: -48.340
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 406
Temperature: 1.200000
Total energy: -502.868488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.868488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.060055 (E_RNA)
where:
Base-Base interactions energy: -356.055
where: short stacking energy: -138.764
Base-Backbone interact. energy: 0.014
local terms energy: -147.019529
where:
bonds (distance) C4'-P energy: -21.746
bonds (distance) P-C4' energy: -26.882
flat angles C4'-P-C4' energy: -32.365
flat angles P-C4'-P energy: -19.787
tors. eta vs tors. theta energy: -46.240
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 406
Temperature: 1.250000
Total energy: -479.180742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.180742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.563499 (E_RNA)
where:
Base-Base interactions energy: -342.687
where: short stacking energy: -133.569
Base-Backbone interact. energy: -0.190
local terms energy: -137.008634
where:
bonds (distance) C4'-P energy: -22.679
bonds (distance) P-C4' energy: -27.871
flat angles C4'-P-C4' energy: -28.691
flat angles P-C4'-P energy: -20.005
tors. eta vs tors. theta energy: -37.762
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 406
Temperature: 1.300000
Total energy: -487.328759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.328759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.793191 (E_RNA)
where:
Base-Base interactions energy: -347.314
where: short stacking energy: -121.747
Base-Backbone interact. energy: -0.132
local terms energy: -140.347438
where:
bonds (distance) C4'-P energy: -22.207
bonds (distance) P-C4' energy: -25.472
flat angles C4'-P-C4' energy: -28.071
flat angles P-C4'-P energy: -17.541
tors. eta vs tors. theta energy: -47.057
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 406
Temperature: 1.350000
Total energy: -400.131038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.131038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.646757 (E_RNA)
where:
Base-Base interactions energy: -295.911
where: short stacking energy: -108.950
Base-Backbone interact. energy: -1.149
local terms energy: -107.587272
where:
bonds (distance) C4'-P energy: -24.826
bonds (distance) P-C4' energy: -25.281
flat angles C4'-P-C4' energy: -21.851
flat angles P-C4'-P energy: -4.288
tors. eta vs tors. theta energy: -31.341
Dist. restrs. and SS energy: 4.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 407
Temperature: 0.900000
Total energy: -552.526308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.526308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.874824 (E_RNA)
where:
Base-Base interactions energy: -385.711
where: short stacking energy: -154.599
Base-Backbone interact. energy: -0.001
local terms energy: -167.162574
where:
bonds (distance) C4'-P energy: -29.174
bonds (distance) P-C4' energy: -29.776
flat angles C4'-P-C4' energy: -33.131
flat angles P-C4'-P energy: -25.901
tors. eta vs tors. theta energy: -49.181
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: 2, replica: 9
=====================================
Write number: 407
Temperature: 0.950000
Total energy: -530.045615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.045615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.408966 (E_RNA)
where:
Base-Base interactions energy: -383.994
where: short stacking energy: -152.348
Base-Backbone interact. energy: -0.006
local terms energy: -146.409548
where:
bonds (distance) C4'-P energy: -23.626
bonds (distance) P-C4' energy: -26.843
flat angles C4'-P-C4' energy: -26.435
flat angles P-C4'-P energy: -21.542
tors. eta vs tors. theta energy: -47.964
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 407
Temperature: 1.000000
Total energy: -529.535730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.535730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.922478 (E_RNA)
where:
Base-Base interactions energy: -371.767
where: short stacking energy: -148.046
Base-Backbone interact. energy: -0.003
local terms energy: -158.152524
where:
bonds (distance) C4'-P energy: -25.299
bonds (distance) P-C4' energy: -28.776
flat angles C4'-P-C4' energy: -32.479
flat angles P-C4'-P energy: -25.743
tors. eta vs tors. theta energy: -45.855
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: 4, replica: 3
=====================================
Write number: 407
Temperature: 1.050000
Total energy: -519.833253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.833253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.136423 (E_RNA)
where:
Base-Base interactions energy: -371.490
where: short stacking energy: -149.733
Base-Backbone interact. energy: -0.009
local terms energy: -149.315945
where:
bonds (distance) C4'-P energy: -28.107
bonds (distance) P-C4' energy: -25.157
flat angles C4'-P-C4' energy: -29.386
flat angles P-C4'-P energy: -22.995
tors. eta vs tors. theta energy: -43.671
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 407
Temperature: 1.100000
Total energy: -500.090436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.090436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.260408 (E_RNA)
where:
Base-Base interactions energy: -353.558
where: short stacking energy: -137.492
Base-Backbone interact. energy: -0.040
local terms energy: -146.662678
where:
bonds (distance) C4'-P energy: -21.404
bonds (distance) P-C4' energy: -31.152
flat angles C4'-P-C4' energy: -30.338
flat angles P-C4'-P energy: -22.231
tors. eta vs tors. theta energy: -41.538
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 407
Temperature: 1.150000
Total energy: -511.163341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.163341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.037565 (E_RNA)
where:
Base-Base interactions energy: -357.924
where: short stacking energy: -146.855
Base-Backbone interact. energy: -0.298
local terms energy: -154.307249
where:
bonds (distance) C4'-P energy: -30.031
bonds (distance) P-C4' energy: -22.915
flat angles C4'-P-C4' energy: -31.017
flat angles P-C4'-P energy: -20.024
tors. eta vs tors. theta energy: -50.321
Dist. restrs. and SS energy: 0.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 407
Temperature: 1.200000
Total energy: -506.297492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.297492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.948871 (E_RNA)
where:
Base-Base interactions energy: -358.210
where: short stacking energy: -140.763
Base-Backbone interact. energy: -0.005
local terms energy: -148.733281
where:
bonds (distance) C4'-P energy: -20.908
bonds (distance) P-C4' energy: -22.651
flat angles C4'-P-C4' energy: -34.534
flat angles P-C4'-P energy: -25.514
tors. eta vs tors. theta energy: -45.126
Dist. restrs. and SS energy: 0.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 407
Temperature: 1.250000
Total energy: -499.545625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.545625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.063748 (E_RNA)
where:
Base-Base interactions energy: -358.967
where: short stacking energy: -141.968
Base-Backbone interact. energy: -0.002
local terms energy: -141.094689
where:
bonds (distance) C4'-P energy: -20.423
bonds (distance) P-C4' energy: -28.593
flat angles C4'-P-C4' energy: -23.832
flat angles P-C4'-P energy: -21.251
tors. eta vs tors. theta energy: -46.995
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: 9, replica: 6
=====================================
Write number: 407
Temperature: 1.300000
Total energy: -470.953971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.953971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.788737 (E_RNA)
where:
Base-Base interactions energy: -339.458
where: short stacking energy: -128.043
Base-Backbone interact. energy: -0.017
local terms energy: -133.063999
where:
bonds (distance) C4'-P energy: -22.595
bonds (distance) P-C4' energy: -14.087
flat angles C4'-P-C4' energy: -30.408
flat angles P-C4'-P energy: -21.860
tors. eta vs tors. theta energy: -44.115
Dist. restrs. and SS energy: 0.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 407
Temperature: 1.350000
Total energy: -400.460567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.460567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.870788 (E_RNA)
where:
Base-Base interactions energy: -288.950
where: short stacking energy: -102.317
Base-Backbone interact. energy: -0.103
local terms energy: -113.817196
where:
bonds (distance) C4'-P energy: -19.014
bonds (distance) P-C4' energy: -19.189
flat angles C4'-P-C4' energy: -23.307
flat angles P-C4'-P energy: -24.047
tors. eta vs tors. theta energy: -28.260
Dist. restrs. and SS energy: 2.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 408
Temperature: 0.900000
Total energy: -540.518171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.518171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.741832 (E_RNA)
where:
Base-Base interactions energy: -379.474
where: short stacking energy: -153.225
Base-Backbone interact. energy: -0.195
local terms energy: -161.072850
where:
bonds (distance) C4'-P energy: -31.427
bonds (distance) P-C4' energy: -28.305
flat angles C4'-P-C4' energy: -31.152
flat angles P-C4'-P energy: -21.783
tors. eta vs tors. theta energy: -48.407
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 408
Temperature: 0.950000
Total energy: -542.424326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.424326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.574113 (E_RNA)
where:
Base-Base interactions energy: -379.669
where: short stacking energy: -152.005
Base-Backbone interact. energy: -0.020
local terms energy: -162.885292
where:
bonds (distance) C4'-P energy: -31.824
bonds (distance) P-C4' energy: -24.104
flat angles C4'-P-C4' energy: -30.928
flat angles P-C4'-P energy: -25.662
tors. eta vs tors. theta energy: -50.368
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 408
Temperature: 1.000000
Total energy: -536.660039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.660039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.181390 (E_RNA)
where:
Base-Base interactions energy: -384.813
where: short stacking energy: -151.398
Base-Backbone interact. energy: -0.125
local terms energy: -152.243539
where:
bonds (distance) C4'-P energy: -19.431
bonds (distance) P-C4' energy: -27.043
flat angles C4'-P-C4' energy: -33.008
flat angles P-C4'-P energy: -23.173
tors. eta vs tors. theta energy: -49.589
Dist. restrs. and SS energy: 0.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 408
Temperature: 1.050000
Total energy: -529.591937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.591937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.010897 (E_RNA)
where:
Base-Base interactions energy: -380.716
where: short stacking energy: -147.954
Base-Backbone interact. energy: 0.846
local terms energy: -150.140712
where:
bonds (distance) C4'-P energy: -27.870
bonds (distance) P-C4' energy: -21.859
flat angles C4'-P-C4' energy: -31.540
flat angles P-C4'-P energy: -20.005
tors. eta vs tors. theta energy: -48.866
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: 5, replica: 10
=====================================
Write number: 408
Temperature: 1.100000
Total energy: -489.866830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.866830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.677302 (E_RNA)
where:
Base-Base interactions energy: -348.427
where: short stacking energy: -139.025
Base-Backbone interact. energy: -0.149
local terms energy: -142.102044
where:
bonds (distance) C4'-P energy: -31.675
bonds (distance) P-C4' energy: -23.042
flat angles C4'-P-C4' energy: -29.748
flat angles P-C4'-P energy: -20.038
tors. eta vs tors. theta energy: -37.600
Dist. restrs. and SS energy: 0.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 408
Temperature: 1.150000
Total energy: -508.710603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.710603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.166652 (E_RNA)
where:
Base-Base interactions energy: -370.414
where: short stacking energy: -143.404
Base-Backbone interact. energy: 0.135
local terms energy: -138.888302
where:
bonds (distance) C4'-P energy: -24.992
bonds (distance) P-C4' energy: -27.514
flat angles C4'-P-C4' energy: -25.154
flat angles P-C4'-P energy: -15.280
tors. eta vs tors. theta energy: -45.948
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 408
Temperature: 1.200000
Total energy: -512.288506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.288506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.899019 (E_RNA)
where:
Base-Base interactions energy: -362.672
where: short stacking energy: -143.888
Base-Backbone interact. energy: -0.005
local terms energy: -150.222019
where:
bonds (distance) C4'-P energy: -22.583
bonds (distance) P-C4' energy: -29.321
flat angles C4'-P-C4' energy: -31.061
flat angles P-C4'-P energy: -18.728
tors. eta vs tors. theta energy: -48.529
Dist. restrs. and SS energy: 0.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 408
Temperature: 1.250000
Total energy: -509.878289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.878289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.019115 (E_RNA)
where:
Base-Base interactions energy: -368.554
where: short stacking energy: -140.612
Base-Backbone interact. energy: -0.044
local terms energy: -141.420836
where:
bonds (distance) C4'-P energy: -23.345
bonds (distance) P-C4' energy: -20.798
flat angles C4'-P-C4' energy: -29.092
flat angles P-C4'-P energy: -21.733
tors. eta vs tors. theta energy: -46.454
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 408
Temperature: 1.300000
Total energy: -492.898315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.898315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.802044 (E_RNA)
where:
Base-Base interactions energy: -358.935
where: short stacking energy: -132.639
Base-Backbone interact. energy: -0.131
local terms energy: -134.736811
where:
bonds (distance) C4'-P energy: -22.742
bonds (distance) P-C4' energy: -22.984
flat angles C4'-P-C4' energy: -22.705
flat angles P-C4'-P energy: -22.527
tors. eta vs tors. theta energy: -43.779
Dist. restrs. and SS energy: 0.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 408
Temperature: 1.350000
Total energy: -391.532345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.532345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.081854 (E_RNA)
where:
Base-Base interactions energy: -282.915
where: short stacking energy: -93.938
Base-Backbone interact. energy: 1.948
local terms energy: -112.114670
where:
bonds (distance) C4'-P energy: -26.543
bonds (distance) P-C4' energy: -22.536
flat angles C4'-P-C4' energy: -20.332
flat angles P-C4'-P energy: -15.762
tors. eta vs tors. theta energy: -26.942
Dist. restrs. and SS energy: 1.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 409
Temperature: 0.900000
Total energy: -546.418593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.418593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.740988 (E_RNA)
where:
Base-Base interactions energy: -389.704
where: short stacking energy: -156.468
Base-Backbone interact. energy: -0.016
local terms energy: -157.020492
where:
bonds (distance) C4'-P energy: -19.562
bonds (distance) P-C4' energy: -32.877
flat angles C4'-P-C4' energy: -33.863
flat angles P-C4'-P energy: -23.658
tors. eta vs tors. theta energy: -47.061
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 409
Temperature: 0.950000
Total energy: -547.891882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.891882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.203784 (E_RNA)
where:
Base-Base interactions energy: -385.925
where: short stacking energy: -154.278
Base-Backbone interact. energy: -0.001
local terms energy: -162.277461
where:
bonds (distance) C4'-P energy: -27.841
bonds (distance) P-C4' energy: -29.675
flat angles C4'-P-C4' energy: -30.783
flat angles P-C4'-P energy: -24.750
tors. eta vs tors. theta energy: -49.228
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 409
Temperature: 1.000000
Total energy: -528.012680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.012680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.202931 (E_RNA)
where:
Base-Base interactions energy: -374.414
where: short stacking energy: -148.358
Base-Backbone interact. energy: -0.099
local terms energy: -153.690267
where:
bonds (distance) C4'-P energy: -27.282
bonds (distance) P-C4' energy: -25.792
flat angles C4'-P-C4' energy: -29.838
flat angles P-C4'-P energy: -25.260
tors. eta vs tors. theta energy: -45.518
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 409
Temperature: 1.050000
Total energy: -528.857620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.857620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.961659 (E_RNA)
where:
Base-Base interactions energy: -379.708
where: short stacking energy: -149.229
Base-Backbone interact. energy: -0.290
local terms energy: -148.964020
where:
bonds (distance) C4'-P energy: -27.580
bonds (distance) P-C4' energy: -23.543
flat angles C4'-P-C4' energy: -27.856
flat angles P-C4'-P energy: -20.557
tors. eta vs tors. theta energy: -49.427
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 409
Temperature: 1.100000
Total energy: -513.779112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.779112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.338703 (E_RNA)
where:
Base-Base interactions energy: -375.560
where: short stacking energy: -144.274
Base-Backbone interact. energy: -0.029
local terms energy: -138.749585
where:
bonds (distance) C4'-P energy: -20.031
bonds (distance) P-C4' energy: -32.226
flat angles C4'-P-C4' energy: -26.526
flat angles P-C4'-P energy: -13.692
tors. eta vs tors. theta energy: -46.274
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 409
Temperature: 1.150000
Total energy: -515.577325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.577325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.109701 (E_RNA)
where:
Base-Base interactions energy: -366.884
where: short stacking energy: -148.113
Base-Backbone interact. energy: -0.004
local terms energy: -150.222006
where:
bonds (distance) C4'-P energy: -29.557
bonds (distance) P-C4' energy: -18.424
flat angles C4'-P-C4' energy: -33.144
flat angles P-C4'-P energy: -20.020
tors. eta vs tors. theta energy: -49.076
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: 7, replica: 4
=====================================
Write number: 409
Temperature: 1.200000
Total energy: -499.216994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.216994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.546678 (E_RNA)
where:
Base-Base interactions energy: -353.190
where: short stacking energy: -137.965
Base-Backbone interact. energy: -0.281
local terms energy: -147.076462
where:
bonds (distance) C4'-P energy: -24.128
bonds (distance) P-C4' energy: -24.035
flat angles C4'-P-C4' energy: -32.425
flat angles P-C4'-P energy: -23.902
tors. eta vs tors. theta energy: -42.587
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: 5
=====================================
Write number: 409
Temperature: 1.250000
Total energy: -504.335665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.335665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.209364 (E_RNA)
where:
Base-Base interactions energy: -356.154
where: short stacking energy: -139.187
Base-Backbone interact. energy: -0.007
local terms energy: -149.254222
where:
bonds (distance) C4'-P energy: -23.177
bonds (distance) P-C4' energy: -24.702
flat angles C4'-P-C4' energy: -32.479
flat angles P-C4'-P energy: -22.075
tors. eta vs tors. theta energy: -46.822
Dist. restrs. and SS energy: 0.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 409
Temperature: 1.300000
Total energy: -475.604570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.604570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.911947 (E_RNA)
where:
Base-Base interactions energy: -347.525
where: short stacking energy: -130.383
Base-Backbone interact. energy: -0.003
local terms energy: -128.384266
where:
bonds (distance) C4'-P energy: -20.423
bonds (distance) P-C4' energy: -19.517
flat angles C4'-P-C4' energy: -30.783
flat angles P-C4'-P energy: -17.404
tors. eta vs tors. theta energy: -40.258
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 409
Temperature: 1.350000
Total energy: -433.928671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.928671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.146502 (E_RNA)
where:
Base-Base interactions energy: -316.880
where: short stacking energy: -120.619
Base-Backbone interact. energy: 4.898
local terms energy: -124.164385
where:
bonds (distance) C4'-P energy: -22.592
bonds (distance) P-C4' energy: -22.220
flat angles C4'-P-C4' energy: -27.449
flat angles P-C4'-P energy: -17.342
tors. eta vs tors. theta energy: -34.562
Dist. restrs. and SS energy: 2.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 410
Temperature: 0.900000
Total energy: -547.837882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.837882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.452351 (E_RNA)
where:
Base-Base interactions energy: -388.608
where: short stacking energy: -154.366
Base-Backbone interact. energy: -0.227
local terms energy: -159.616742
where:
bonds (distance) C4'-P energy: -23.003
bonds (distance) P-C4' energy: -28.379
flat angles C4'-P-C4' energy: -30.097
flat angles P-C4'-P energy: -26.002
tors. eta vs tors. theta energy: -52.135
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: 2, replica: 9
=====================================
Write number: 410
Temperature: 0.950000
Total energy: -539.187741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.187741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.621913 (E_RNA)
where:
Base-Base interactions energy: -381.971
where: short stacking energy: -148.131
Base-Backbone interact. energy: -0.006
local terms energy: -157.645343
where:
bonds (distance) C4'-P energy: -26.410
bonds (distance) P-C4' energy: -26.007
flat angles C4'-P-C4' energy: -30.931
flat angles P-C4'-P energy: -25.999
tors. eta vs tors. theta energy: -48.298
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 410
Temperature: 1.000000
Total energy: -534.682734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.682734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.186478 (E_RNA)
where:
Base-Base interactions energy: -374.983
where: short stacking energy: -148.683
Base-Backbone interact. energy: -0.005
local terms energy: -160.198188
where:
bonds (distance) C4'-P energy: -22.008
bonds (distance) P-C4' energy: -32.582
flat angles C4'-P-C4' energy: -34.421
flat angles P-C4'-P energy: -24.947
tors. eta vs tors. theta energy: -46.241
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 410
Temperature: 1.050000
Total energy: -538.507732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.507732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.713208 (E_RNA)
where:
Base-Base interactions energy: -378.038
where: short stacking energy: -147.865
Base-Backbone interact. energy: -0.004
local terms energy: -160.672043
where:
bonds (distance) C4'-P energy: -28.885
bonds (distance) P-C4' energy: -23.343
flat angles C4'-P-C4' energy: -33.404
flat angles P-C4'-P energy: -24.887
tors. eta vs tors. theta energy: -50.154
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 410
Temperature: 1.100000
Total energy: -525.561283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.561283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.747307 (E_RNA)
where:
Base-Base interactions energy: -375.833
where: short stacking energy: -148.789
Base-Backbone interact. energy: -0.001
local terms energy: -149.912956
where:
bonds (distance) C4'-P energy: -20.303
bonds (distance) P-C4' energy: -25.645
flat angles C4'-P-C4' energy: -30.201
flat angles P-C4'-P energy: -25.045
tors. eta vs tors. theta energy: -48.719
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 410
Temperature: 1.150000
Total energy: -510.530566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.530566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.135521 (E_RNA)
where:
Base-Base interactions energy: -364.442
where: short stacking energy: -149.766
Base-Backbone interact. energy: -0.002
local terms energy: -146.691053
where:
bonds (distance) C4'-P energy: -26.603
bonds (distance) P-C4' energy: -25.481
flat angles C4'-P-C4' energy: -25.384
flat angles P-C4'-P energy: -24.050
tors. eta vs tors. theta energy: -45.173
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: 7, replica: 5
=====================================
Write number: 410
Temperature: 1.200000
Total energy: -495.395084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.395084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.009706 (E_RNA)
where:
Base-Base interactions energy: -354.910
where: short stacking energy: -140.540
Base-Backbone interact. energy: -1.100
local terms energy: -140.618744
where:
bonds (distance) C4'-P energy: -21.492
bonds (distance) P-C4' energy: -23.593
flat angles C4'-P-C4' energy: -32.386
flat angles P-C4'-P energy: -20.461
tors. eta vs tors. theta energy: -42.687
Dist. restrs. and SS energy: 0.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 410
Temperature: 1.250000
Total energy: -501.691806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.691806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.553658 (E_RNA)
where:
Base-Base interactions energy: -355.970
where: short stacking energy: -142.897
Base-Backbone interact. energy: 0.211
local terms energy: -146.794161
where:
bonds (distance) C4'-P energy: -24.952
bonds (distance) P-C4' energy: -25.922
flat angles C4'-P-C4' energy: -34.599
flat angles P-C4'-P energy: -16.184
tors. eta vs tors. theta energy: -45.136
Dist. restrs. and SS energy: 0.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 410
Temperature: 1.300000
Total energy: -478.249850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.249850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.152584 (E_RNA)
where:
Base-Base interactions energy: -345.357
where: short stacking energy: -137.560
Base-Backbone interact. energy: -0.129
local terms energy: -133.666529
where:
bonds (distance) C4'-P energy: -26.750
bonds (distance) P-C4' energy: -23.756
flat angles C4'-P-C4' energy: -22.236
flat angles P-C4'-P energy: -21.404
tors. eta vs tors. theta energy: -39.520
Dist. restrs. and SS energy: 0.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 410
Temperature: 1.350000
Total energy: -418.505762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.505762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.531060 (E_RNA)
where:
Base-Base interactions energy: -303.337
where: short stacking energy: -113.131
Base-Backbone interact. energy: -0.796
local terms energy: -115.398786
where:
bonds (distance) C4'-P energy: -21.084
bonds (distance) P-C4' energy: -17.492
flat angles C4'-P-C4' energy: -25.807
flat angles P-C4'-P energy: -19.371
tors. eta vs tors. theta energy: -31.645
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: 1, replica: 1
=====================================
Write number: 411
Temperature: 0.900000
Total energy: -553.994646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.994646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.103829 (E_RNA)
where:
Base-Base interactions energy: -390.635
where: short stacking energy: -155.328
Base-Backbone interact. energy: -0.491
local terms energy: -162.977900
where:
bonds (distance) C4'-P energy: -26.458
bonds (distance) P-C4' energy: -28.627
flat angles C4'-P-C4' energy: -34.085
flat angles P-C4'-P energy: -22.961
tors. eta vs tors. theta energy: -50.846
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 411
Temperature: 0.950000
Total energy: -539.212386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.212386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.603957 (E_RNA)
where:
Base-Base interactions energy: -382.832
where: short stacking energy: -155.134
Base-Backbone interact. energy: -0.009
local terms energy: -156.762778
where:
bonds (distance) C4'-P energy: -27.828
bonds (distance) P-C4' energy: -26.671
flat angles C4'-P-C4' energy: -31.303
flat angles P-C4'-P energy: -22.992
tors. eta vs tors. theta energy: -47.969
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: 3, replica: 9
=====================================
Write number: 411
Temperature: 1.000000
Total energy: -538.407115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.407115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.431360 (E_RNA)
where:
Base-Base interactions energy: -386.792
where: short stacking energy: -152.018
Base-Backbone interact. energy: -0.001
local terms energy: -152.638385
where:
bonds (distance) C4'-P energy: -21.987
bonds (distance) P-C4' energy: -23.609
flat angles C4'-P-C4' energy: -32.340
flat angles P-C4'-P energy: -24.609
tors. eta vs tors. theta energy: -50.093
Dist. restrs. and SS energy: 1.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 411
Temperature: 1.050000
Total energy: -535.602905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.602905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.851352 (E_RNA)
where:
Base-Base interactions energy: -377.952
where: short stacking energy: -148.195
Base-Backbone interact. energy: -0.084
local terms energy: -157.815051
where:
bonds (distance) C4'-P energy: -27.436
bonds (distance) P-C4' energy: -27.735
flat angles C4'-P-C4' energy: -30.585
flat angles P-C4'-P energy: -22.559
tors. eta vs tors. theta energy: -49.500
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 411
Temperature: 1.100000
Total energy: -530.245287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.245287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.496007 (E_RNA)
where:
Base-Base interactions energy: -372.448
where: short stacking energy: -147.549
Base-Backbone interact. energy: -0.013
local terms energy: -158.044332
where:
bonds (distance) C4'-P energy: -26.812
bonds (distance) P-C4' energy: -29.118
flat angles C4'-P-C4' energy: -31.250
flat angles P-C4'-P energy: -23.145
tors. eta vs tors. theta energy: -47.721
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 411
Temperature: 1.150000
Total energy: -513.774604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.774604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.019099 (E_RNA)
where:
Base-Base interactions energy: -362.030
where: short stacking energy: -138.817
Base-Backbone interact. energy: -0.001
local terms energy: -154.051554
where:
bonds (distance) C4'-P energy: -22.670
bonds (distance) P-C4' energy: -29.381
flat angles C4'-P-C4' energy: -30.014
flat angles P-C4'-P energy: -24.638
tors. eta vs tors. theta energy: -47.348
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.064 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 411
Temperature: 1.200000
Total energy: -506.932021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.932021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.089166 (E_RNA)
where:
Base-Base interactions energy: -356.529
where: short stacking energy: -133.010
Base-Backbone interact. energy: -0.000
local terms energy: -150.559343
where:
bonds (distance) C4'-P energy: -22.127
bonds (distance) P-C4' energy: -30.566
flat angles C4'-P-C4' energy: -31.175
flat angles P-C4'-P energy: -20.947
tors. eta vs tors. theta energy: -45.745
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: 8, replica: 4
=====================================
Write number: 411
Temperature: 1.250000
Total energy: -508.683237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.683237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.836601 (E_RNA)
where:
Base-Base interactions energy: -363.159
where: short stacking energy: -139.952
Base-Backbone interact. energy: -0.002
local terms energy: -145.675923
where:
bonds (distance) C4'-P energy: -20.215
bonds (distance) P-C4' energy: -24.982
flat angles C4'-P-C4' energy: -30.742
flat angles P-C4'-P energy: -23.231
tors. eta vs tors. theta energy: -46.506
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 411
Temperature: 1.300000
Total energy: -494.751946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.751946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.407202 (E_RNA)
where:
Base-Base interactions energy: -366.996
where: short stacking energy: -146.085
Base-Backbone interact. energy: -0.001
local terms energy: -131.950168
where:
bonds (distance) C4'-P energy: -19.573
bonds (distance) P-C4' energy: -12.918
flat angles C4'-P-C4' energy: -29.312
flat angles P-C4'-P energy: -21.037
tors. eta vs tors. theta energy: -49.111
Dist. restrs. and SS energy: 0.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.540 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 411
Temperature: 1.350000
Total energy: -410.149925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.149925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.768729 (E_RNA)
where:
Base-Base interactions energy: -298.190
where: short stacking energy: -117.001
Base-Backbone interact. energy: -0.658
local terms energy: -113.921285
where:
bonds (distance) C4'-P energy: -18.537
bonds (distance) P-C4' energy: -26.101
flat angles C4'-P-C4' energy: -27.569
flat angles P-C4'-P energy: -11.167
tors. eta vs tors. theta energy: -30.546
Dist. restrs. and SS energy: 2.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 412
Temperature: 0.900000
Total energy: -554.958198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.958198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.070125 (E_RNA)
where:
Base-Base interactions energy: -384.633
where: short stacking energy: -149.317
Base-Backbone interact. energy: -0.424
local terms energy: -170.013249
where:
bonds (distance) C4'-P energy: -29.053
bonds (distance) P-C4' energy: -33.801
flat angles C4'-P-C4' energy: -36.366
flat angles P-C4'-P energy: -22.401
tors. eta vs tors. theta energy: -48.392
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 412
Temperature: 0.950000
Total energy: -547.614306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.614306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.008901 (E_RNA)
where:
Base-Base interactions energy: -388.494
where: short stacking energy: -164.827
Base-Backbone interact. energy: -0.004
local terms energy: -159.510704
where:
bonds (distance) C4'-P energy: -28.168
bonds (distance) P-C4' energy: -28.575
flat angles C4'-P-C4' energy: -31.229
flat angles P-C4'-P energy: -21.909
tors. eta vs tors. theta energy: -49.630
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 412
Temperature: 1.000000
Total energy: -535.557459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.557459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.674922 (E_RNA)
where:
Base-Base interactions energy: -382.918
where: short stacking energy: -149.332
Base-Backbone interact. energy: -0.072
local terms energy: -152.955107
where:
bonds (distance) C4'-P energy: -24.272
bonds (distance) P-C4' energy: -23.342
flat angles C4'-P-C4' energy: -33.665
flat angles P-C4'-P energy: -21.871
tors. eta vs tors. theta energy: -49.804
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 412
Temperature: 1.050000
Total energy: -526.049414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.049414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.107020 (E_RNA)
where:
Base-Base interactions energy: -379.647
where: short stacking energy: -151.128
Base-Backbone interact. energy: -0.259
local terms energy: -147.201005
where:
bonds (distance) C4'-P energy: -23.205
bonds (distance) P-C4' energy: -19.666
flat angles C4'-P-C4' energy: -29.636
flat angles P-C4'-P energy: -26.309
tors. eta vs tors. theta energy: -48.384
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: 5
=====================================
Write number: 412
Temperature: 1.100000
Total energy: -528.066005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.066005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.453602 (E_RNA)
where:
Base-Base interactions energy: -369.255
where: short stacking energy: -153.582
Base-Backbone interact. energy: -0.050
local terms energy: -159.386046
where:
bonds (distance) C4'-P energy: -28.131
bonds (distance) P-C4' energy: -27.289
flat angles C4'-P-C4' energy: -34.675
flat angles P-C4'-P energy: -22.327
tors. eta vs tors. theta energy: -46.964
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 412
Temperature: 1.150000
Total energy: -523.700401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.700401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.350324 (E_RNA)
where:
Base-Base interactions energy: -372.399
where: short stacking energy: -145.732
Base-Backbone interact. energy: -0.001
local terms energy: -151.950020
where:
bonds (distance) C4'-P energy: -25.805
bonds (distance) P-C4' energy: -20.954
flat angles C4'-P-C4' energy: -31.619
flat angles P-C4'-P energy: -23.495
tors. eta vs tors. theta energy: -50.078
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: 4
=====================================
Write number: 412
Temperature: 1.200000
Total energy: -505.993332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.993332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.295969 (E_RNA)
where:
Base-Base interactions energy: -371.740
where: short stacking energy: -139.686
Base-Backbone interact. energy: -0.003
local terms energy: -134.552302
where:
bonds (distance) C4'-P energy: -17.704
bonds (distance) P-C4' energy: -23.028
flat angles C4'-P-C4' energy: -28.286
flat angles P-C4'-P energy: -21.556
tors. eta vs tors. theta energy: -43.979
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 412
Temperature: 1.250000
Total energy: -487.794104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.794104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.218949 (E_RNA)
where:
Base-Base interactions energy: -349.573
where: short stacking energy: -140.811
Base-Backbone interact. energy: -0.001
local terms energy: -138.645461
where:
bonds (distance) C4'-P energy: -26.367
bonds (distance) P-C4' energy: -24.296
flat angles C4'-P-C4' energy: -28.286
flat angles P-C4'-P energy: -15.564
tors. eta vs tors. theta energy: -44.133
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: 9, replica: 6
=====================================
Write number: 412
Temperature: 1.300000
Total energy: -484.180853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.180853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.642815 (E_RNA)
where:
Base-Base interactions energy: -361.473
where: short stacking energy: -131.258
Base-Backbone interact. energy: -0.257
local terms energy: -123.459608
where:
bonds (distance) C4'-P energy: -13.595
bonds (distance) P-C4' energy: -26.724
flat angles C4'-P-C4' energy: -21.094
flat angles P-C4'-P energy: -17.269
tors. eta vs tors. theta energy: -44.778
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 412
Temperature: 1.350000
Total energy: -423.175303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.175303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.682987 (E_RNA)
where:
Base-Base interactions energy: -299.030
where: short stacking energy: -111.684
Base-Backbone interact. energy: -0.042
local terms energy: -125.610574
where:
bonds (distance) C4'-P energy: -22.675
bonds (distance) P-C4' energy: -23.006
flat angles C4'-P-C4' energy: -25.152
flat angles P-C4'-P energy: -20.444
tors. eta vs tors. theta energy: -34.333
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: 1, replica: 2
=====================================
Write number: 413
Temperature: 0.900000
Total energy: -554.662585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.662585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.499588 (E_RNA)
where:
Base-Base interactions energy: -392.385
where: short stacking energy: -155.600
Base-Backbone interact. energy: -0.055
local terms energy: -163.059123
where:
bonds (distance) C4'-P energy: -30.718
bonds (distance) P-C4' energy: -30.170
flat angles C4'-P-C4' energy: -29.266
flat angles P-C4'-P energy: -23.185
tors. eta vs tors. theta energy: -49.720
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: 1
=====================================
Write number: 413
Temperature: 0.950000
Total energy: -543.397873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.397873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.558990 (E_RNA)
where:
Base-Base interactions energy: -382.662
where: short stacking energy: -149.229
Base-Backbone interact. energy: -0.010
local terms energy: -160.887206
where:
bonds (distance) C4'-P energy: -24.865
bonds (distance) P-C4' energy: -27.470
flat angles C4'-P-C4' energy: -33.463
flat angles P-C4'-P energy: -26.673
tors. eta vs tors. theta energy: -48.416
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 413
Temperature: 1.000000
Total energy: -537.687880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.687880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.903357 (E_RNA)
where:
Base-Base interactions energy: -384.058
where: short stacking energy: -149.513
Base-Backbone interact. energy: 1.275
local terms energy: -156.099287
where:
bonds (distance) C4'-P energy: -25.251
bonds (distance) P-C4' energy: -26.337
flat angles C4'-P-C4' energy: -32.326
flat angles P-C4'-P energy: -23.597
tors. eta vs tors. theta energy: -48.589
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.979 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 413
Temperature: 1.050000
Total energy: -534.010583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.010583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.460669 (E_RNA)
where:
Base-Base interactions energy: -376.094
where: short stacking energy: -150.834
Base-Backbone interact. energy: -0.009
local terms energy: -158.357577
where:
bonds (distance) C4'-P energy: -27.899
bonds (distance) P-C4' energy: -23.327
flat angles C4'-P-C4' energy: -34.084
flat angles P-C4'-P energy: -24.481
tors. eta vs tors. theta energy: -48.566
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 413
Temperature: 1.100000
Total energy: -530.381929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.381929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.651252 (E_RNA)
where:
Base-Base interactions energy: -370.960
where: short stacking energy: -147.773
Base-Backbone interact. energy: -0.014
local terms energy: -159.676978
where:
bonds (distance) C4'-P energy: -26.437
bonds (distance) P-C4' energy: -26.381
flat angles C4'-P-C4' energy: -33.525
flat angles P-C4'-P energy: -24.348
tors. eta vs tors. theta energy: -48.986
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 413
Temperature: 1.150000
Total energy: -516.907418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.907418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.464975 (E_RNA)
where:
Base-Base interactions energy: -370.020
where: short stacking energy: -152.193
Base-Backbone interact. energy: -0.003
local terms energy: -147.441831
where:
bonds (distance) C4'-P energy: -23.990
bonds (distance) P-C4' energy: -18.371
flat angles C4'-P-C4' energy: -35.203
flat angles P-C4'-P energy: -22.924
tors. eta vs tors. theta energy: -46.953
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: 4
=====================================
Write number: 413
Temperature: 1.200000
Total energy: -506.215053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.215053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.855791 (E_RNA)
where:
Base-Base interactions energy: -361.623
where: short stacking energy: -139.072
Base-Backbone interact. energy: -0.002
local terms energy: -145.229980
where:
bonds (distance) C4'-P energy: -28.685
bonds (distance) P-C4' energy: -21.335
flat angles C4'-P-C4' energy: -28.348
flat angles P-C4'-P energy: -23.239
tors. eta vs tors. theta energy: -43.623
Dist. restrs. and SS energy: 0.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 413
Temperature: 1.250000
Total energy: -487.985176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.985176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.041321 (E_RNA)
where:
Base-Base interactions energy: -348.210
where: short stacking energy: -131.303
Base-Backbone interact. energy: -0.016
local terms energy: -140.815322
where:
bonds (distance) C4'-P energy: -27.495
bonds (distance) P-C4' energy: -18.608
flat angles C4'-P-C4' energy: -29.822
flat angles P-C4'-P energy: -20.927
tors. eta vs tors. theta energy: -43.963
Dist. restrs. and SS energy: 1.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 413
Temperature: 1.300000
Total energy: -479.090086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.090086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.199289 (E_RNA)
where:
Base-Base interactions energy: -355.591
where: short stacking energy: -137.505
Base-Backbone interact. energy: 0.533
local terms energy: -125.483430
where:
bonds (distance) C4'-P energy: -18.541
bonds (distance) P-C4' energy: -25.279
flat angles C4'-P-C4' energy: -22.598
flat angles P-C4'-P energy: -20.520
tors. eta vs tors. theta energy: -38.545
Dist. restrs. and SS energy: 1.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 413
Temperature: 1.350000
Total energy: -415.496822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.496822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.561862 (E_RNA)
where:
Base-Base interactions energy: -294.999
where: short stacking energy: -113.831
Base-Backbone interact. energy: -0.369
local terms energy: -124.194091
where:
bonds (distance) C4'-P energy: -19.278
bonds (distance) P-C4' energy: -25.854
flat angles C4'-P-C4' energy: -25.862
flat angles P-C4'-P energy: -19.883
tors. eta vs tors. theta energy: -33.317
Dist. restrs. and SS energy: 4.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 414
Temperature: 0.900000
Total energy: -549.336785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.336785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.662838 (E_RNA)
where:
Base-Base interactions energy: -390.311
where: short stacking energy: -155.232
Base-Backbone interact. energy: -0.066
local terms energy: -159.285593
where:
bonds (distance) C4'-P energy: -27.351
bonds (distance) P-C4' energy: -28.738
flat angles C4'-P-C4' energy: -27.191
flat angles P-C4'-P energy: -26.346
tors. eta vs tors. theta energy: -49.659
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 414
Temperature: 0.950000
Total energy: -540.638827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.638827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.906558 (E_RNA)
where:
Base-Base interactions energy: -385.976
where: short stacking energy: -148.243
Base-Backbone interact. energy: 1.659
local terms energy: -156.589337
where:
bonds (distance) C4'-P energy: -27.671
bonds (distance) P-C4' energy: -29.338
flat angles C4'-P-C4' energy: -29.787
flat angles P-C4'-P energy: -26.993
tors. eta vs tors. theta energy: -42.801
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 414
Temperature: 1.000000
Total energy: -538.253559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.253559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.793619 (E_RNA)
where:
Base-Base interactions energy: -374.863
where: short stacking energy: -153.743
Base-Backbone interact. energy: -0.016
local terms energy: -164.550331
where:
bonds (distance) C4'-P energy: -29.170
bonds (distance) P-C4' energy: -31.197
flat angles C4'-P-C4' energy: -27.126
flat angles P-C4'-P energy: -26.739
tors. eta vs tors. theta energy: -50.319
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 414
Temperature: 1.050000
Total energy: -528.224961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.224961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.985400 (E_RNA)
where:
Base-Base interactions energy: -363.961
where: short stacking energy: -142.000
Base-Backbone interact. energy: -0.001
local terms energy: -165.024040
where:
bonds (distance) C4'-P energy: -30.657
bonds (distance) P-C4' energy: -28.413
flat angles C4'-P-C4' energy: -31.517
flat angles P-C4'-P energy: -26.230
tors. eta vs tors. theta energy: -48.206
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: 5, replica: 9
=====================================
Write number: 414
Temperature: 1.100000
Total energy: -515.914013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.914013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.406437 (E_RNA)
where:
Base-Base interactions energy: -364.397
where: short stacking energy: -146.420
Base-Backbone interact. energy: -0.004
local terms energy: -152.005629
where:
bonds (distance) C4'-P energy: -22.346
bonds (distance) P-C4' energy: -28.334
flat angles C4'-P-C4' energy: -32.845
flat angles P-C4'-P energy: -23.264
tors. eta vs tors. theta energy: -45.217
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 414
Temperature: 1.150000
Total energy: -509.955079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.955079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.701487 (E_RNA)
where:
Base-Base interactions energy: -357.855
where: short stacking energy: -135.183
Base-Backbone interact. energy: -0.016
local terms energy: -152.829556
where:
bonds (distance) C4'-P energy: -27.449
bonds (distance) P-C4' energy: -32.188
flat angles C4'-P-C4' energy: -27.013
flat angles P-C4'-P energy: -21.116
tors. eta vs tors. theta energy: -45.064
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: 10
=====================================
Write number: 414
Temperature: 1.200000
Total energy: -497.192709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.192709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.519038 (E_RNA)
where:
Base-Base interactions energy: -360.954
where: short stacking energy: -136.598
Base-Backbone interact. energy: -0.209
local terms energy: -136.355901
where:
bonds (distance) C4'-P energy: -25.253
bonds (distance) P-C4' energy: -18.558
flat angles C4'-P-C4' energy: -26.079
flat angles P-C4'-P energy: -19.819
tors. eta vs tors. theta energy: -46.647
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 414
Temperature: 1.250000
Total energy: -509.216662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.216662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.425922 (E_RNA)
where:
Base-Base interactions energy: -367.120
where: short stacking energy: -145.345
Base-Backbone interact. energy: -0.000
local terms energy: -142.305514
where:
bonds (distance) C4'-P energy: -26.764
bonds (distance) P-C4' energy: -20.399
flat angles C4'-P-C4' energy: -30.737
flat angles P-C4'-P energy: -18.524
tors. eta vs tors. theta energy: -45.881
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 414
Temperature: 1.300000
Total energy: -444.074200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.074200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.774862 (E_RNA)
where:
Base-Base interactions energy: -326.412
where: short stacking energy: -112.256
Base-Backbone interact. energy: 3.072
local terms energy: -121.435423
where:
bonds (distance) C4'-P energy: -20.376
bonds (distance) P-C4' energy: -25.484
flat angles C4'-P-C4' energy: -21.684
flat angles P-C4'-P energy: -22.318
tors. eta vs tors. theta energy: -31.574
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: 10, replica: 6
=====================================
Write number: 414
Temperature: 1.350000
Total energy: -463.083312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.083312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.855773 (E_RNA)
where:
Base-Base interactions energy: -333.762
where: short stacking energy: -120.403
Base-Backbone interact. energy: -0.280
local terms energy: -136.503628
where:
bonds (distance) C4'-P energy: -25.634
bonds (distance) P-C4' energy: -22.261
flat angles C4'-P-C4' energy: -27.595
flat angles P-C4'-P energy: -18.164
tors. eta vs tors. theta energy: -42.849
Dist. restrs. and SS energy: 0.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 6.690 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 415
Temperature: 0.900000
Total energy: -546.128849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.128849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.245826 (E_RNA)
where:
Base-Base interactions energy: -377.971
where: short stacking energy: -151.682
Base-Backbone interact. energy: -0.041
local terms energy: -168.233706
where:
bonds (distance) C4'-P energy: -32.226
bonds (distance) P-C4' energy: -31.339
flat angles C4'-P-C4' energy: -31.672
flat angles P-C4'-P energy: -25.228
tors. eta vs tors. theta energy: -47.768
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 415
Temperature: 0.950000
Total energy: -541.990803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.990803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.628781 (E_RNA)
where:
Base-Base interactions energy: -376.681
where: short stacking energy: -146.094
Base-Backbone interact. energy: -0.001
local terms energy: -165.946964
where:
bonds (distance) C4'-P energy: -29.072
bonds (distance) P-C4' energy: -29.401
flat angles C4'-P-C4' energy: -31.458
flat angles P-C4'-P energy: -26.536
tors. eta vs tors. theta energy: -49.480
Dist. restrs. and SS energy: 0.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 415
Temperature: 1.000000
Total energy: -537.314806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.314806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.165802 (E_RNA)
where:
Base-Base interactions energy: -380.425
where: short stacking energy: -154.374
Base-Backbone interact. energy: -0.177
local terms energy: -157.563823
where:
bonds (distance) C4'-P energy: -27.276
bonds (distance) P-C4' energy: -27.924
flat angles C4'-P-C4' energy: -30.093
flat angles P-C4'-P energy: -26.544
tors. eta vs tors. theta energy: -45.726
Dist. restrs. and SS energy: 0.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 415
Temperature: 1.050000
Total energy: -536.077051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.077051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.310775 (E_RNA)
where:
Base-Base interactions energy: -380.318
where: short stacking energy: -148.501
Base-Backbone interact. energy: -0.052
local terms energy: -155.940124
where:
bonds (distance) C4'-P energy: -29.115
bonds (distance) P-C4' energy: -20.189
flat angles C4'-P-C4' energy: -33.636
flat angles P-C4'-P energy: -27.118
tors. eta vs tors. theta energy: -45.882
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 415
Temperature: 1.100000
Total energy: -508.899399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.899399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.149127 (E_RNA)
where:
Base-Base interactions energy: -363.453
where: short stacking energy: -138.351
Base-Backbone interact. energy: -0.123
local terms energy: -145.931469
where:
bonds (distance) C4'-P energy: -24.243
bonds (distance) P-C4' energy: -26.017
flat angles C4'-P-C4' energy: -34.190
flat angles P-C4'-P energy: -18.071
tors. eta vs tors. theta energy: -43.410
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 415
Temperature: 1.150000
Total energy: -503.354713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.354713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.718526 (E_RNA)
where:
Base-Base interactions energy: -357.004
where: short stacking energy: -142.201
Base-Backbone interact. energy: -0.015
local terms energy: -146.699075
where:
bonds (distance) C4'-P energy: -25.200
bonds (distance) P-C4' energy: -27.432
flat angles C4'-P-C4' energy: -31.189
flat angles P-C4'-P energy: -19.050
tors. eta vs tors. theta energy: -43.828
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 415
Temperature: 1.200000
Total energy: -505.430118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.430118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.568818 (E_RNA)
where:
Base-Base interactions energy: -361.400
where: short stacking energy: -140.040
Base-Backbone interact. energy: -0.022
local terms energy: -144.146500
where:
bonds (distance) C4'-P energy: -21.478
bonds (distance) P-C4' energy: -25.991
flat angles C4'-P-C4' energy: -27.976
flat angles P-C4'-P energy: -24.831
tors. eta vs tors. theta energy: -43.870
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 415
Temperature: 1.250000
Total energy: -489.246513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.246513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.407554 (E_RNA)
where:
Base-Base interactions energy: -355.155
where: short stacking energy: -137.536
Base-Backbone interact. energy: -0.617
local terms energy: -133.635829
where:
bonds (distance) C4'-P energy: -14.199
bonds (distance) P-C4' energy: -24.905
flat angles C4'-P-C4' energy: -27.368
flat angles P-C4'-P energy: -20.754
tors. eta vs tors. theta energy: -46.411
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 415
Temperature: 1.300000
Total energy: -428.893405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.893405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.060332 (E_RNA)
where:
Base-Base interactions energy: -319.894
where: short stacking energy: -117.300
Base-Backbone interact. energy: 0.689
local terms energy: -111.855877
where:
bonds (distance) C4'-P energy: -24.134
bonds (distance) P-C4' energy: -7.949
flat angles C4'-P-C4' energy: -25.539
flat angles P-C4'-P energy: -15.700
tors. eta vs tors. theta energy: -38.534
Dist. restrs. and SS energy: 2.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 415
Temperature: 1.350000
Total energy: -454.691814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.691814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.851361 (E_RNA)
where:
Base-Base interactions energy: -318.433
where: short stacking energy: -116.762
Base-Backbone interact. energy: -0.036
local terms energy: -139.493310
where:
bonds (distance) C4'-P energy: -20.066
bonds (distance) P-C4' energy: -25.564
flat angles C4'-P-C4' energy: -30.677
flat angles P-C4'-P energy: -20.957
tors. eta vs tors. theta energy: -42.229
Dist. restrs. and SS energy: 1.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.112 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 416
Temperature: 0.900000
Total energy: -548.027782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.027782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.513735 (E_RNA)
where:
Base-Base interactions energy: -392.835
where: short stacking energy: -155.166
Base-Backbone interact. energy: -0.004
local terms energy: -155.684025
where:
bonds (distance) C4'-P energy: -25.884
bonds (distance) P-C4' energy: -24.667
flat angles C4'-P-C4' energy: -29.711
flat angles P-C4'-P energy: -24.551
tors. eta vs tors. theta energy: -50.872
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 416
Temperature: 0.950000
Total energy: -546.029651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.029651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.293469 (E_RNA)
where:
Base-Base interactions energy: -382.218
where: short stacking energy: -149.688
Base-Backbone interact. energy: -0.290
local terms energy: -163.785192
where:
bonds (distance) C4'-P energy: -28.983
bonds (distance) P-C4' energy: -31.784
flat angles C4'-P-C4' energy: -29.639
flat angles P-C4'-P energy: -25.321
tors. eta vs tors. theta energy: -48.058
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 416
Temperature: 1.000000
Total energy: -543.033108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.033108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.403092 (E_RNA)
where:
Base-Base interactions energy: -380.385
where: short stacking energy: -151.686
Base-Backbone interact. energy: -0.004
local terms energy: -163.014397
where:
bonds (distance) C4'-P energy: -24.201
bonds (distance) P-C4' energy: -28.381
flat angles C4'-P-C4' energy: -33.476
flat angles P-C4'-P energy: -25.779
tors. eta vs tors. theta energy: -51.177
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 416
Temperature: 1.050000
Total energy: -522.298222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.298222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.076846 (E_RNA)
where:
Base-Base interactions energy: -367.462
where: short stacking energy: -150.292
Base-Backbone interact. energy: -0.000
local terms energy: -155.614760
where:
bonds (distance) C4'-P energy: -28.740
bonds (distance) P-C4' energy: -26.310
flat angles C4'-P-C4' energy: -32.707
flat angles P-C4'-P energy: -21.269
tors. eta vs tors. theta energy: -46.589
Dist. restrs. and SS energy: 0.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 416
Temperature: 1.100000
Total energy: -509.187646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.187646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.605285 (E_RNA)
where:
Base-Base interactions energy: -360.258
where: short stacking energy: -141.124
Base-Backbone interact. energy: -0.324
local terms energy: -149.023849
where:
bonds (distance) C4'-P energy: -28.388
bonds (distance) P-C4' energy: -26.406
flat angles C4'-P-C4' energy: -26.539
flat angles P-C4'-P energy: -23.467
tors. eta vs tors. theta energy: -44.224
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 416
Temperature: 1.150000
Total energy: -506.549101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.549101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.102870 (E_RNA)
where:
Base-Base interactions energy: -361.350
where: short stacking energy: -144.276
Base-Backbone interact. energy: 0.221
local terms energy: -145.974606
where:
bonds (distance) C4'-P energy: -26.820
bonds (distance) P-C4' energy: -30.615
flat angles C4'-P-C4' energy: -24.376
flat angles P-C4'-P energy: -19.073
tors. eta vs tors. theta energy: -45.091
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: 4
=====================================
Write number: 416
Temperature: 1.200000
Total energy: -492.106650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.106650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.510576 (E_RNA)
where:
Base-Base interactions energy: -353.139
where: short stacking energy: -133.582
Base-Backbone interact. energy: -0.008
local terms energy: -139.363211
where:
bonds (distance) C4'-P energy: -22.589
bonds (distance) P-C4' energy: -22.213
flat angles C4'-P-C4' energy: -30.680
flat angles P-C4'-P energy: -20.363
tors. eta vs tors. theta energy: -43.518
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 416
Temperature: 1.250000
Total energy: -499.085139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.085139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.011167 (E_RNA)
where:
Base-Base interactions energy: -350.428
where: short stacking energy: -137.474
Base-Backbone interact. energy: -0.009
local terms energy: -149.573601
where:
bonds (distance) C4'-P energy: -23.222
bonds (distance) P-C4' energy: -28.775
flat angles C4'-P-C4' energy: -29.459
flat angles P-C4'-P energy: -24.064
tors. eta vs tors. theta energy: -44.054
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: 9, replica: 6
=====================================
Write number: 416
Temperature: 1.300000
Total energy: -475.884403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.884403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.830053 (E_RNA)
where:
Base-Base interactions energy: -350.390
where: short stacking energy: -134.679
Base-Backbone interact. energy: -0.014
local terms energy: -126.425771
where:
bonds (distance) C4'-P energy: -21.473
bonds (distance) P-C4' energy: -28.948
flat angles C4'-P-C4' energy: -24.738
flat angles P-C4'-P energy: -10.114
tors. eta vs tors. theta energy: -41.153
Dist. restrs. and SS energy: 0.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 416
Temperature: 1.350000
Total energy: -415.084428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.084428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.078016 (E_RNA)
where:
Base-Base interactions energy: -299.116
where: short stacking energy: -110.921
Base-Backbone interact. energy: -0.272
local terms energy: -120.690003
where:
bonds (distance) C4'-P energy: -24.806
bonds (distance) P-C4' energy: -18.343
flat angles C4'-P-C4' energy: -29.286
flat angles P-C4'-P energy: -15.895
tors. eta vs tors. theta energy: -32.360
Dist. restrs. and SS energy: 4.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 417
Temperature: 0.900000
Total energy: -547.158439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.158439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.602232 (E_RNA)
where:
Base-Base interactions energy: -388.634
where: short stacking energy: -148.995
Base-Backbone interact. energy: -0.104
local terms energy: -158.864442
where:
bonds (distance) C4'-P energy: -26.619
bonds (distance) P-C4' energy: -29.606
flat angles C4'-P-C4' energy: -30.918
flat angles P-C4'-P energy: -23.338
tors. eta vs tors. theta energy: -48.384
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 417
Temperature: 0.950000
Total energy: -543.900895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.900895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.409580 (E_RNA)
where:
Base-Base interactions energy: -379.637
where: short stacking energy: -146.256
Base-Backbone interact. energy: -0.001
local terms energy: -164.888895
where:
bonds (distance) C4'-P energy: -26.184
bonds (distance) P-C4' energy: -30.275
flat angles C4'-P-C4' energy: -33.018
flat angles P-C4'-P energy: -25.726
tors. eta vs tors. theta energy: -49.686
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 417
Temperature: 1.000000
Total energy: -535.208153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.208153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.461475 (E_RNA)
where:
Base-Base interactions energy: -368.290
where: short stacking energy: -150.992
Base-Backbone interact. energy: -0.145
local terms energy: -167.153517
where:
bonds (distance) C4'-P energy: -30.780
bonds (distance) P-C4' energy: -30.816
flat angles C4'-P-C4' energy: -33.250
flat angles P-C4'-P energy: -28.224
tors. eta vs tors. theta energy: -44.083
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 417
Temperature: 1.050000
Total energy: -528.351349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.351349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.259692 (E_RNA)
where:
Base-Base interactions energy: -375.011
where: short stacking energy: -145.185
Base-Backbone interact. energy: -0.000
local terms energy: -154.247984
where:
bonds (distance) C4'-P energy: -22.500
bonds (distance) P-C4' energy: -27.491
flat angles C4'-P-C4' energy: -28.752
flat angles P-C4'-P energy: -25.232
tors. eta vs tors. theta energy: -50.273
Dist. restrs. and SS energy: 0.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 417
Temperature: 1.100000
Total energy: -515.825663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.825663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.106245 (E_RNA)
where:
Base-Base interactions energy: -372.800
where: short stacking energy: -151.024
Base-Backbone interact. energy: -0.024
local terms energy: -143.458360
where:
bonds (distance) C4'-P energy: -23.846
bonds (distance) P-C4' energy: -22.508
flat angles C4'-P-C4' energy: -30.081
flat angles P-C4'-P energy: -22.289
tors. eta vs tors. theta energy: -44.734
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 417
Temperature: 1.150000
Total energy: -503.092817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.092817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.069090 (E_RNA)
where:
Base-Base interactions energy: -353.083
where: short stacking energy: -135.248
Base-Backbone interact. energy: -0.016
local terms energy: -150.970228
where:
bonds (distance) C4'-P energy: -26.019
bonds (distance) P-C4' energy: -26.844
flat angles C4'-P-C4' energy: -28.638
flat angles P-C4'-P energy: -22.732
tors. eta vs tors. theta energy: -46.737
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: 10
=====================================
Write number: 417
Temperature: 1.200000
Total energy: -490.989644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.989644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.234561 (E_RNA)
where:
Base-Base interactions energy: -351.785
where: short stacking energy: -132.414
Base-Backbone interact. energy: -0.176
local terms energy: -139.273508
where:
bonds (distance) C4'-P energy: -29.947
bonds (distance) P-C4' energy: -24.255
flat angles C4'-P-C4' energy: -25.490
flat angles P-C4'-P energy: -14.548
tors. eta vs tors. theta energy: -45.034
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 417
Temperature: 1.250000
Total energy: -497.346010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.346010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.729833 (E_RNA)
where:
Base-Base interactions energy: -357.678
where: short stacking energy: -148.723
Base-Backbone interact. energy: -0.002
local terms energy: -141.049370
where:
bonds (distance) C4'-P energy: -24.673
bonds (distance) P-C4' energy: -22.561
flat angles C4'-P-C4' energy: -28.560
flat angles P-C4'-P energy: -19.544
tors. eta vs tors. theta energy: -45.712
Dist. restrs. and SS energy: 1.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 417
Temperature: 1.300000
Total energy: -480.824590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.824590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.105110 (E_RNA)
where:
Base-Base interactions energy: -343.603
where: short stacking energy: -134.999
Base-Backbone interact. energy: -0.005
local terms energy: -137.497307
where:
bonds (distance) C4'-P energy: -12.007
bonds (distance) P-C4' energy: -27.451
flat angles C4'-P-C4' energy: -31.033
flat angles P-C4'-P energy: -22.365
tors. eta vs tors. theta energy: -44.641
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 417
Temperature: 1.350000
Total energy: -398.062382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.062382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.009491 (E_RNA)
where:
Base-Base interactions energy: -283.401
where: short stacking energy: -102.291
Base-Backbone interact. energy: -0.961
local terms energy: -116.647179
where:
bonds (distance) C4'-P energy: -23.258
bonds (distance) P-C4' energy: -24.094
flat angles C4'-P-C4' energy: -22.386
flat angles P-C4'-P energy: -17.941
tors. eta vs tors. theta energy: -28.969
Dist. restrs. and SS energy: 2.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 418
Temperature: 0.900000
Total energy: -559.231498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.231498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.735355 (E_RNA)
where:
Base-Base interactions energy: -388.208
where: short stacking energy: -160.231
Base-Backbone interact. energy: -0.007
local terms energy: -171.520640
where:
bonds (distance) C4'-P energy: -31.795
bonds (distance) P-C4' energy: -30.883
flat angles C4'-P-C4' energy: -32.289
flat angles P-C4'-P energy: -24.833
tors. eta vs tors. theta energy: -51.721
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 418
Temperature: 0.950000
Total energy: -545.728616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.728616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.910225 (E_RNA)
where:
Base-Base interactions energy: -387.754
where: short stacking energy: -152.055
Base-Backbone interact. energy: -0.001
local terms energy: -158.155473
where:
bonds (distance) C4'-P energy: -33.150
bonds (distance) P-C4' energy: -24.858
flat angles C4'-P-C4' energy: -31.804
flat angles P-C4'-P energy: -18.252
tors. eta vs tors. theta energy: -50.092
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 418
Temperature: 1.000000
Total energy: -533.092423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.092423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.845928 (E_RNA)
where:
Base-Base interactions energy: -368.885
where: short stacking energy: -147.682
Base-Backbone interact. energy: -0.002
local terms energy: -164.958626
where:
bonds (distance) C4'-P energy: -28.099
bonds (distance) P-C4' energy: -33.443
flat angles C4'-P-C4' energy: -29.628
flat angles P-C4'-P energy: -25.678
tors. eta vs tors. theta energy: -48.111
Dist. restrs. and SS energy: 0.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 418
Temperature: 1.050000
Total energy: -538.286808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.286808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.626111 (E_RNA)
where:
Base-Base interactions energy: -383.233
where: short stacking energy: -145.867
Base-Backbone interact. energy: -0.008
local terms energy: -155.385516
where:
bonds (distance) C4'-P energy: -23.689
bonds (distance) P-C4' energy: -28.257
flat angles C4'-P-C4' energy: -32.792
flat angles P-C4'-P energy: -23.161
tors. eta vs tors. theta energy: -47.487
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 418
Temperature: 1.100000
Total energy: -518.681155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.681155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.814544 (E_RNA)
where:
Base-Base interactions energy: -364.876
where: short stacking energy: -135.645
Base-Backbone interact. energy: -0.125
local terms energy: -153.813859
where:
bonds (distance) C4'-P energy: -21.324
bonds (distance) P-C4' energy: -26.909
flat angles C4'-P-C4' energy: -33.663
flat angles P-C4'-P energy: -22.153
tors. eta vs tors. theta energy: -49.764
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 418
Temperature: 1.150000
Total energy: -515.750671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.750671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.179865 (E_RNA)
where:
Base-Base interactions energy: -366.020
where: short stacking energy: -140.647
Base-Backbone interact. energy: -0.020
local terms energy: -150.536409
where:
bonds (distance) C4'-P energy: -24.906
bonds (distance) P-C4' energy: -29.960
flat angles C4'-P-C4' energy: -32.326
flat angles P-C4'-P energy: -16.545
tors. eta vs tors. theta energy: -46.799
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 418
Temperature: 1.200000
Total energy: -510.360504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.360504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.572170 (E_RNA)
where:
Base-Base interactions energy: -363.432
where: short stacking energy: -143.029
Base-Backbone interact. energy: -0.014
local terms energy: -147.125631
where:
bonds (distance) C4'-P energy: -23.460
bonds (distance) P-C4' energy: -27.855
flat angles C4'-P-C4' energy: -29.904
flat angles P-C4'-P energy: -20.048
tors. eta vs tors. theta energy: -45.858
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: 8, replica: 10
=====================================
Write number: 418
Temperature: 1.250000
Total energy: -487.210361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.210361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.798586 (E_RNA)
where:
Base-Base interactions energy: -346.291
where: short stacking energy: -133.285
Base-Backbone interact. energy: -0.002
local terms energy: -141.505623
where:
bonds (distance) C4'-P energy: -20.625
bonds (distance) P-C4' energy: -29.625
flat angles C4'-P-C4' energy: -27.985
flat angles P-C4'-P energy: -18.261
tors. eta vs tors. theta energy: -45.009
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 418
Temperature: 1.300000
Total energy: -477.218190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.218190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.405475 (E_RNA)
where:
Base-Base interactions energy: -349.796
where: short stacking energy: -136.654
Base-Backbone interact. energy: -0.092
local terms energy: -127.517930
where:
bonds (distance) C4'-P energy: -26.390
bonds (distance) P-C4' energy: -16.069
flat angles C4'-P-C4' energy: -24.230
flat angles P-C4'-P energy: -20.508
tors. eta vs tors. theta energy: -40.320
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 418
Temperature: 1.350000
Total energy: -399.247448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.247448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.401316 (E_RNA)
where:
Base-Base interactions energy: -290.589
where: short stacking energy: -105.164
Base-Backbone interact. energy: -0.737
local terms energy: -115.075064
where:
bonds (distance) C4'-P energy: -21.846
bonds (distance) P-C4' energy: -21.338
flat angles C4'-P-C4' energy: -22.382
flat angles P-C4'-P energy: -15.265
tors. eta vs tors. theta energy: -34.245
Dist. restrs. and SS energy: 7.154 (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: 1
=====================================
Write number: 419
Temperature: 0.900000
Total energy: -556.115151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.115151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.927874 (E_RNA)
where:
Base-Base interactions energy: -389.141
where: short stacking energy: -151.555
Base-Backbone interact. energy: -0.002
local terms energy: -168.783884
where:
bonds (distance) C4'-P energy: -28.736
bonds (distance) P-C4' energy: -28.427
flat angles C4'-P-C4' energy: -32.600
flat angles P-C4'-P energy: -27.222
tors. eta vs tors. theta energy: -51.799
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: 2
=====================================
Write number: 419
Temperature: 0.950000
Total energy: -535.978662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.978662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.135918 (E_RNA)
where:
Base-Base interactions energy: -386.973
where: short stacking energy: -150.532
Base-Backbone interact. energy: -0.002
local terms energy: -149.161490
where:
bonds (distance) C4'-P energy: -26.057
bonds (distance) P-C4' energy: -25.674
flat angles C4'-P-C4' energy: -29.189
flat angles P-C4'-P energy: -22.197
tors. eta vs tors. theta energy: -46.044
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: 3, replica: 3
=====================================
Write number: 419
Temperature: 1.000000
Total energy: -532.065623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.065623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.404597 (E_RNA)
where:
Base-Base interactions energy: -378.696
where: short stacking energy: -151.044
Base-Backbone interact. energy: 1.732
local terms energy: -155.440078
where:
bonds (distance) C4'-P energy: -21.844
bonds (distance) P-C4' energy: -27.295
flat angles C4'-P-C4' energy: -31.606
flat angles P-C4'-P energy: -26.269
tors. eta vs tors. theta energy: -48.425
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 419
Temperature: 1.050000
Total energy: -521.183165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.183165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.742310 (E_RNA)
where:
Base-Base interactions energy: -370.872
where: short stacking energy: -149.710
Base-Backbone interact. energy: -0.081
local terms energy: -150.789340
where:
bonds (distance) C4'-P energy: -28.440
bonds (distance) P-C4' energy: -26.944
flat angles C4'-P-C4' energy: -22.573
flat angles P-C4'-P energy: -23.085
tors. eta vs tors. theta energy: -49.747
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: 9
=====================================
Write number: 419
Temperature: 1.100000
Total energy: -523.664022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.664022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.038830 (E_RNA)
where:
Base-Base interactions energy: -371.589
where: short stacking energy: -144.714
Base-Backbone interact. energy: -0.005
local terms energy: -153.693154
where:
bonds (distance) C4'-P energy: -19.145
bonds (distance) P-C4' energy: -32.076
flat angles C4'-P-C4' energy: -29.599
flat angles P-C4'-P energy: -23.980
tors. eta vs tors. theta energy: -48.893
Dist. restrs. and SS energy: 1.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 419
Temperature: 1.150000
Total energy: -507.692574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.692574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.076698 (E_RNA)
where:
Base-Base interactions energy: -362.573
where: short stacking energy: -145.251
Base-Backbone interact. energy: -0.003
local terms energy: -145.583959
where:
bonds (distance) C4'-P energy: -23.849
bonds (distance) P-C4' energy: -24.126
flat angles C4'-P-C4' energy: -30.846
flat angles P-C4'-P energy: -18.492
tors. eta vs tors. theta energy: -48.272
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 419
Temperature: 1.200000
Total energy: -493.480853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.480853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.057838 (E_RNA)
where:
Base-Base interactions energy: -357.642
where: short stacking energy: -135.378
Base-Backbone interact. energy: -0.085
local terms energy: -136.330989
where:
bonds (distance) C4'-P energy: -23.142
bonds (distance) P-C4' energy: -21.410
flat angles C4'-P-C4' energy: -22.200
flat angles P-C4'-P energy: -21.672
tors. eta vs tors. theta energy: -47.908
Dist. restrs. and SS energy: 0.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 419
Temperature: 1.250000
Total energy: -486.786707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.786707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.997020 (E_RNA)
where:
Base-Base interactions energy: -356.255
where: short stacking energy: -131.032
Base-Backbone interact. energy: -0.099
local terms energy: -130.643024
where:
bonds (distance) C4'-P energy: -26.558
bonds (distance) P-C4' energy: -18.038
flat angles C4'-P-C4' energy: -27.255
flat angles P-C4'-P energy: -13.643
tors. eta vs tors. theta energy: -45.149
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 419
Temperature: 1.300000
Total energy: -478.471437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.471437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.127939 (E_RNA)
where:
Base-Base interactions energy: -344.780
where: short stacking energy: -130.196
Base-Backbone interact. energy: 0.334
local terms energy: -134.682456
where:
bonds (distance) C4'-P energy: -25.221
bonds (distance) P-C4' energy: -17.627
flat angles C4'-P-C4' energy: -29.371
flat angles P-C4'-P energy: -22.577
tors. eta vs tors. theta energy: -39.886
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: 10, replica: 7
=====================================
Write number: 419
Temperature: 1.350000
Total energy: -382.827697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.827697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.584459 (E_RNA)
where:
Base-Base interactions energy: -280.005
where: short stacking energy: -88.353
Base-Backbone interact. energy: -0.143
local terms energy: -110.436060
where:
bonds (distance) C4'-P energy: -25.466
bonds (distance) P-C4' energy: -18.330
flat angles C4'-P-C4' energy: -23.088
flat angles P-C4'-P energy: -13.560
tors. eta vs tors. theta energy: -29.991
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: 1, replica: 2
=====================================
Write number: 420
Temperature: 0.900000
Total energy: -540.459238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.459238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.053013 (E_RNA)
where:
Base-Base interactions energy: -383.281
where: short stacking energy: -158.737
Base-Backbone interact. energy: -0.016
local terms energy: -157.756446
where:
bonds (distance) C4'-P energy: -27.768
bonds (distance) P-C4' energy: -32.658
flat angles C4'-P-C4' energy: -31.411
flat angles P-C4'-P energy: -17.245
tors. eta vs tors. theta energy: -48.674
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: 1
=====================================
Write number: 420
Temperature: 0.950000
Total energy: -537.205001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.205001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.372550 (E_RNA)
where:
Base-Base interactions energy: -379.721
where: short stacking energy: -145.604
Base-Backbone interact. energy: -0.322
local terms energy: -157.330128
where:
bonds (distance) C4'-P energy: -30.241
bonds (distance) P-C4' energy: -32.005
flat angles C4'-P-C4' energy: -31.972
flat angles P-C4'-P energy: -19.367
tors. eta vs tors. theta energy: -43.743
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 420
Temperature: 1.000000
Total energy: -529.554945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.554945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.806826 (E_RNA)
where:
Base-Base interactions energy: -377.885
where: short stacking energy: -149.370
Base-Backbone interact. energy: -0.046
local terms energy: -152.875072
where:
bonds (distance) C4'-P energy: -24.068
bonds (distance) P-C4' energy: -27.504
flat angles C4'-P-C4' energy: -31.647
flat angles P-C4'-P energy: -22.698
tors. eta vs tors. theta energy: -46.957
Dist. restrs. and SS energy: 1.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 420
Temperature: 1.050000
Total energy: -515.389911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.389911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.878981 (E_RNA)
where:
Base-Base interactions energy: -367.135
where: short stacking energy: -144.959
Base-Backbone interact. energy: -0.464
local terms energy: -148.280054
where:
bonds (distance) C4'-P energy: -24.477
bonds (distance) P-C4' energy: -24.196
flat angles C4'-P-C4' energy: -30.988
flat angles P-C4'-P energy: -21.093
tors. eta vs tors. theta energy: -47.526
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 420
Temperature: 1.100000
Total energy: -510.140567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.140567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.346195 (E_RNA)
where:
Base-Base interactions energy: -363.400
where: short stacking energy: -141.671
Base-Backbone interact. energy: -0.431
local terms energy: -146.870190
where:
bonds (distance) C4'-P energy: -23.605
bonds (distance) P-C4' energy: -21.942
flat angles C4'-P-C4' energy: -28.914
flat angles P-C4'-P energy: -24.719
tors. eta vs tors. theta energy: -47.691
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 420
Temperature: 1.150000
Total energy: -512.082762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.082762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.221917 (E_RNA)
where:
Base-Base interactions energy: -365.759
where: short stacking energy: -142.237
Base-Backbone interact. energy: 1.318
local terms energy: -147.843591
where:
bonds (distance) C4'-P energy: -29.325
bonds (distance) P-C4' energy: -23.271
flat angles C4'-P-C4' energy: -29.107
flat angles P-C4'-P energy: -18.504
tors. eta vs tors. theta energy: -47.637
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 420
Temperature: 1.200000
Total energy: -497.014434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.014434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.454035 (E_RNA)
where:
Base-Base interactions energy: -352.655
where: short stacking energy: -133.088
Base-Backbone interact. energy: -0.025
local terms energy: -144.773994
where:
bonds (distance) C4'-P energy: -28.110
bonds (distance) P-C4' energy: -19.514
flat angles C4'-P-C4' energy: -29.416
flat angles P-C4'-P energy: -24.326
tors. eta vs tors. theta energy: -43.409
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: 8, replica: 6
=====================================
Write number: 420
Temperature: 1.250000
Total energy: -480.272359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.272359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.719143 (E_RNA)
where:
Base-Base interactions energy: -350.851
where: short stacking energy: -132.023
Base-Backbone interact. energy: -0.026
local terms energy: -129.842489
where:
bonds (distance) C4'-P energy: -20.583
bonds (distance) P-C4' energy: -26.845
flat angles C4'-P-C4' energy: -26.325
flat angles P-C4'-P energy: -12.148
tors. eta vs tors. theta energy: -43.941
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: 9, replica: 7
=====================================
Write number: 420
Temperature: 1.300000
Total energy: -391.643615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.643615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.368386 (E_RNA)
where:
Base-Base interactions energy: -276.430
where: short stacking energy: -98.985
Base-Backbone interact. energy: 2.698
local terms energy: -119.636544
where:
bonds (distance) C4'-P energy: -25.172
bonds (distance) P-C4' energy: -25.619
flat angles C4'-P-C4' energy: -29.800
flat angles P-C4'-P energy: -13.662
tors. eta vs tors. theta energy: -25.385
Dist. restrs. and SS energy: 1.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 420
Temperature: 1.350000
Total energy: -477.335354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.335354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.642279 (E_RNA)
where:
Base-Base interactions energy: -339.281
where: short stacking energy: -134.519
Base-Backbone interact. energy: -0.634
local terms energy: -137.727958
where:
bonds (distance) C4'-P energy: -22.053
bonds (distance) P-C4' energy: -27.999
flat angles C4'-P-C4' energy: -23.948
flat angles P-C4'-P energy: -18.325
tors. eta vs tors. theta energy: -45.403
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 421
Temperature: 0.900000
Total energy: -543.766633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.766633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.215199 (E_RNA)
where:
Base-Base interactions energy: -377.051
where: short stacking energy: -148.768
Base-Backbone interact. energy: -0.007
local terms energy: -167.156599
where:
bonds (distance) C4'-P energy: -28.806
bonds (distance) P-C4' energy: -31.085
flat angles C4'-P-C4' energy: -33.824
flat angles P-C4'-P energy: -26.288
tors. eta vs tors. theta energy: -47.154
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 421
Temperature: 0.950000
Total energy: -536.625972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.625972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.964435 (E_RNA)
where:
Base-Base interactions energy: -381.774
where: short stacking energy: -145.091
Base-Backbone interact. energy: -0.027
local terms energy: -155.163914
where:
bonds (distance) C4'-P energy: -28.922
bonds (distance) P-C4' energy: -27.507
flat angles C4'-P-C4' energy: -29.208
flat angles P-C4'-P energy: -23.637
tors. eta vs tors. theta energy: -45.890
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 421
Temperature: 1.000000
Total energy: -533.173058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.173058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.864287 (E_RNA)
where:
Base-Base interactions energy: -383.286
where: short stacking energy: -148.767
Base-Backbone interact. energy: -0.290
local terms energy: -150.288762
where:
bonds (distance) C4'-P energy: -25.011
bonds (distance) P-C4' energy: -24.739
flat angles C4'-P-C4' energy: -30.395
flat angles P-C4'-P energy: -19.523
tors. eta vs tors. theta energy: -50.621
Dist. restrs. and SS energy: 0.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 421
Temperature: 1.050000
Total energy: -533.988440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.988440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.609532 (E_RNA)
where:
Base-Base interactions energy: -379.935
where: short stacking energy: -149.998
Base-Backbone interact. energy: -0.001
local terms energy: -156.776140
where:
bonds (distance) C4'-P energy: -27.737
bonds (distance) P-C4' energy: -27.911
flat angles C4'-P-C4' energy: -30.989
flat angles P-C4'-P energy: -23.220
tors. eta vs tors. theta energy: -46.920
Dist. restrs. and SS energy: 0.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.103 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 421
Temperature: 1.100000
Total energy: -511.376006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.376006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.159937 (E_RNA)
where:
Base-Base interactions energy: -369.102
where: short stacking energy: -142.199
Base-Backbone interact. energy: -0.219
local terms energy: -142.838374
where:
bonds (distance) C4'-P energy: -28.777
bonds (distance) P-C4' energy: -14.098
flat angles C4'-P-C4' energy: -31.430
flat angles P-C4'-P energy: -23.123
tors. eta vs tors. theta energy: -45.411
Dist. restrs. and SS energy: 0.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 421
Temperature: 1.150000
Total energy: -520.620181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.620181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.127878 (E_RNA)
where:
Base-Base interactions energy: -374.916
where: short stacking energy: -151.205
Base-Backbone interact. energy: -0.016
local terms energy: -146.195889
where:
bonds (distance) C4'-P energy: -21.974
bonds (distance) P-C4' energy: -26.347
flat angles C4'-P-C4' energy: -29.475
flat angles P-C4'-P energy: -21.640
tors. eta vs tors. theta energy: -46.761
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: 9
=====================================
Write number: 421
Temperature: 1.200000
Total energy: -508.850409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.850409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.415190 (E_RNA)
where:
Base-Base interactions energy: -373.123
where: short stacking energy: -140.674
Base-Backbone interact. energy: -0.066
local terms energy: -136.563244
where:
bonds (distance) C4'-P energy: -21.827
bonds (distance) P-C4' energy: -24.265
flat angles C4'-P-C4' energy: -28.076
flat angles P-C4'-P energy: -15.679
tors. eta vs tors. theta energy: -46.716
Dist. restrs. and SS energy: 0.565 (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: 6
=====================================
Write number: 421
Temperature: 1.250000
Total energy: -486.451941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.451941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.857419 (E_RNA)
where:
Base-Base interactions energy: -353.104
where: short stacking energy: -135.170
Base-Backbone interact. energy: 1.748
local terms energy: -135.501084
where:
bonds (distance) C4'-P energy: -20.108
bonds (distance) P-C4' energy: -24.749
flat angles C4'-P-C4' energy: -24.564
flat angles P-C4'-P energy: -21.252
tors. eta vs tors. theta energy: -44.828
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: 9, replica: 7
=====================================
Write number: 421
Temperature: 1.300000
Total energy: -397.738685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.738685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.106761 (E_RNA)
where:
Base-Base interactions energy: -276.064
where: short stacking energy: -97.210
Base-Backbone interact. energy: -0.571
local terms energy: -126.471245
where:
bonds (distance) C4'-P energy: -24.740
bonds (distance) P-C4' energy: -29.707
flat angles C4'-P-C4' energy: -27.141
flat angles P-C4'-P energy: -14.535
tors. eta vs tors. theta energy: -30.347
Dist. restrs. and SS energy: 5.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 421
Temperature: 1.350000
Total energy: -472.282592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.282592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.490261 (E_RNA)
where:
Base-Base interactions energy: -347.222
where: short stacking energy: -128.508
Base-Backbone interact. energy: -0.075
local terms energy: -125.192671
where:
bonds (distance) C4'-P energy: -19.718
bonds (distance) P-C4' energy: -21.147
flat angles C4'-P-C4' energy: -20.204
flat angles P-C4'-P energy: -18.744
tors. eta vs tors. theta energy: -45.379
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 422
Temperature: 0.900000
Total energy: -534.454657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.454657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.629716 (E_RNA)
where:
Base-Base interactions energy: -377.119
where: short stacking energy: -152.124
Base-Backbone interact. energy: -0.003
local terms energy: -157.507555
where:
bonds (distance) C4'-P energy: -29.319
bonds (distance) P-C4' energy: -24.281
flat angles C4'-P-C4' energy: -36.046
flat angles P-C4'-P energy: -22.141
tors. eta vs tors. theta energy: -45.720
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 422
Temperature: 0.950000
Total energy: -537.724115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.724115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.093337 (E_RNA)
where:
Base-Base interactions energy: -376.311
where: short stacking energy: -149.820
Base-Backbone interact. energy: -0.013
local terms energy: -161.768496
where:
bonds (distance) C4'-P energy: -31.814
bonds (distance) P-C4' energy: -26.359
flat angles C4'-P-C4' energy: -32.313
flat angles P-C4'-P energy: -23.172
tors. eta vs tors. theta energy: -48.111
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: 1
=====================================
Write number: 422
Temperature: 1.000000
Total energy: -536.920014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.920014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.145004 (E_RNA)
where:
Base-Base interactions energy: -375.620
where: short stacking energy: -143.497
Base-Backbone interact. energy: -0.003
local terms energy: -161.522174
where:
bonds (distance) C4'-P energy: -23.910
bonds (distance) P-C4' energy: -27.441
flat angles C4'-P-C4' energy: -34.722
flat angles P-C4'-P energy: -25.669
tors. eta vs tors. theta energy: -49.780
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 422
Temperature: 1.050000
Total energy: -524.016206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.016206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.827007 (E_RNA)
where:
Base-Base interactions energy: -375.765
where: short stacking energy: -154.043
Base-Backbone interact. energy: -0.004
local terms energy: -149.247345
where:
bonds (distance) C4'-P energy: -28.077
bonds (distance) P-C4' energy: -24.834
flat angles C4'-P-C4' energy: -28.309
flat angles P-C4'-P energy: -19.440
tors. eta vs tors. theta energy: -48.586
Dist. restrs. and SS energy: 0.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 422
Temperature: 1.100000
Total energy: -506.066982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.066982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.212097 (E_RNA)
where:
Base-Base interactions energy: -359.249
where: short stacking energy: -145.796
Base-Backbone interact. energy: -0.033
local terms energy: -146.930772
where:
bonds (distance) C4'-P energy: -26.991
bonds (distance) P-C4' energy: -27.190
flat angles C4'-P-C4' energy: -25.944
flat angles P-C4'-P energy: -21.978
tors. eta vs tors. theta energy: -44.827
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 422
Temperature: 1.150000
Total energy: -504.507695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.507695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.863974 (E_RNA)
where:
Base-Base interactions energy: -361.479
where: short stacking energy: -140.135
Base-Backbone interact. energy: -0.002
local terms energy: -144.729711
where:
bonds (distance) C4'-P energy: -22.782
bonds (distance) P-C4' energy: -23.291
flat angles C4'-P-C4' energy: -34.226
flat angles P-C4'-P energy: -20.289
tors. eta vs tors. theta energy: -44.141
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.346 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 422
Temperature: 1.200000
Total energy: -498.983292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.983292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.254006 (E_RNA)
where:
Base-Base interactions energy: -349.772
where: short stacking energy: -138.867
Base-Backbone interact. energy: -0.060
local terms energy: -149.421482
where:
bonds (distance) C4'-P energy: -26.189
bonds (distance) P-C4' energy: -27.432
flat angles C4'-P-C4' energy: -28.290
flat angles P-C4'-P energy: -21.629
tors. eta vs tors. theta energy: -45.881
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 422
Temperature: 1.250000
Total energy: -498.964656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.964656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.416840 (E_RNA)
where:
Base-Base interactions energy: -361.768
where: short stacking energy: -140.832
Base-Backbone interact. energy: -0.004
local terms energy: -137.644318
where:
bonds (distance) C4'-P energy: -19.738
bonds (distance) P-C4' energy: -25.132
flat angles C4'-P-C4' energy: -29.062
flat angles P-C4'-P energy: -18.467
tors. eta vs tors. theta energy: -45.245
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 422
Temperature: 1.300000
Total energy: -476.706092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.706092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.824276 (E_RNA)
where:
Base-Base interactions energy: -341.129
where: short stacking energy: -129.067
Base-Backbone interact. energy: -0.005
local terms energy: -136.689984
where:
bonds (distance) C4'-P energy: -23.660
bonds (distance) P-C4' energy: -25.855
flat angles C4'-P-C4' energy: -26.010
flat angles P-C4'-P energy: -17.132
tors. eta vs tors. theta energy: -44.033
Dist. restrs. and SS energy: 1.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 422
Temperature: 1.350000
Total energy: -415.245663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.245663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.175247 (E_RNA)
where:
Base-Base interactions energy: -305.177
where: short stacking energy: -108.212
Base-Backbone interact. energy: -0.376
local terms energy: -110.622586
where:
bonds (distance) C4'-P energy: -24.758
bonds (distance) P-C4' energy: -20.750
flat angles C4'-P-C4' energy: -20.156
flat angles P-C4'-P energy: -16.589
tors. eta vs tors. theta energy: -28.370
Dist. restrs. and SS energy: 0.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 423
Temperature: 0.900000
Total energy: -537.637393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.637393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.733997 (E_RNA)
where:
Base-Base interactions energy: -383.651
where: short stacking energy: -152.283
Base-Backbone interact. energy: -0.196
local terms energy: -153.887210
where:
bonds (distance) C4'-P energy: -28.595
bonds (distance) P-C4' energy: -21.697
flat angles C4'-P-C4' energy: -33.427
flat angles P-C4'-P energy: -22.577
tors. eta vs tors. theta energy: -47.591
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 423
Temperature: 0.950000
Total energy: -529.912245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.912245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.107342 (E_RNA)
where:
Base-Base interactions energy: -368.512
where: short stacking energy: -140.466
Base-Backbone interact. energy: -0.011
local terms energy: -161.807050
where:
bonds (distance) C4'-P energy: -30.619
bonds (distance) P-C4' energy: -30.766
flat angles C4'-P-C4' energy: -33.422
flat angles P-C4'-P energy: -22.839
tors. eta vs tors. theta energy: -44.161
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 423
Temperature: 1.000000
Total energy: -528.666026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.666026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.847823 (E_RNA)
where:
Base-Base interactions energy: -386.620
where: short stacking energy: -149.319
Base-Backbone interact. energy: -0.214
local terms energy: -142.014295
where:
bonds (distance) C4'-P energy: -21.275
bonds (distance) P-C4' energy: -18.948
flat angles C4'-P-C4' energy: -28.418
flat angles P-C4'-P energy: -24.987
tors. eta vs tors. theta energy: -48.386
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 423
Temperature: 1.050000
Total energy: -524.959029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.959029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.267277 (E_RNA)
where:
Base-Base interactions energy: -366.005
where: short stacking energy: -144.173
Base-Backbone interact. energy: 0.146
local terms energy: -159.408507
where:
bonds (distance) C4'-P energy: -27.300
bonds (distance) P-C4' energy: -28.550
flat angles C4'-P-C4' energy: -33.620
flat angles P-C4'-P energy: -21.372
tors. eta vs tors. theta energy: -48.567
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 423
Temperature: 1.100000
Total energy: -528.917282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.917282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.198968 (E_RNA)
where:
Base-Base interactions energy: -378.747
where: short stacking energy: -148.891
Base-Backbone interact. energy: -0.239
local terms energy: -150.213020
where:
bonds (distance) C4'-P energy: -24.525
bonds (distance) P-C4' energy: -22.745
flat angles C4'-P-C4' energy: -28.311
flat angles P-C4'-P energy: -24.971
tors. eta vs tors. theta energy: -49.661
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 423
Temperature: 1.150000
Total energy: -510.937572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.937572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.416858 (E_RNA)
where:
Base-Base interactions energy: -357.986
where: short stacking energy: -142.128
Base-Backbone interact. energy: -0.053
local terms energy: -153.684684
where:
bonds (distance) C4'-P energy: -23.109
bonds (distance) P-C4' energy: -31.263
flat angles C4'-P-C4' energy: -33.313
flat angles P-C4'-P energy: -25.157
tors. eta vs tors. theta energy: -40.842
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 423
Temperature: 1.200000
Total energy: -507.070999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.070999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.534245 (E_RNA)
where:
Base-Base interactions energy: -353.691
where: short stacking energy: -131.340
Base-Backbone interact. energy: -0.004
local terms energy: -154.205215
where:
bonds (distance) C4'-P energy: -31.813
bonds (distance) P-C4' energy: -30.416
flat angles C4'-P-C4' energy: -24.720
flat angles P-C4'-P energy: -23.988
tors. eta vs tors. theta energy: -43.268
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 423
Temperature: 1.250000
Total energy: -476.571333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.571333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.219864 (E_RNA)
where:
Base-Base interactions energy: -353.712
where: short stacking energy: -138.733
Base-Backbone interact. energy: -0.030
local terms energy: -123.477981
where:
bonds (distance) C4'-P energy: -22.251
bonds (distance) P-C4' energy: -15.495
flat angles C4'-P-C4' energy: -25.356
flat angles P-C4'-P energy: -17.662
tors. eta vs tors. theta energy: -42.715
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 423
Temperature: 1.300000
Total energy: -461.561229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.561229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.335640 (E_RNA)
where:
Base-Base interactions energy: -334.157
where: short stacking energy: -128.376
Base-Backbone interact. energy: -0.178
local terms energy: -128.000572
where:
bonds (distance) C4'-P energy: -24.519
bonds (distance) P-C4' energy: -22.769
flat angles C4'-P-C4' energy: -25.040
flat angles P-C4'-P energy: -15.491
tors. eta vs tors. theta energy: -40.181
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: 10, replica: 7
=====================================
Write number: 423
Temperature: 1.350000
Total energy: -398.847263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.847263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.411037 (E_RNA)
where:
Base-Base interactions energy: -302.990
where: short stacking energy: -108.192
Base-Backbone interact. energy: 0.980
local terms energy: -101.401976
where:
bonds (distance) C4'-P energy: -14.462
bonds (distance) P-C4' energy: -23.997
flat angles C4'-P-C4' energy: -21.706
flat angles P-C4'-P energy: -10.811
tors. eta vs tors. theta energy: -30.425
Dist. restrs. and SS energy: 4.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 424
Temperature: 0.900000
Total energy: -550.141723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.141723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.298812 (E_RNA)
where:
Base-Base interactions energy: -386.011
where: short stacking energy: -152.607
Base-Backbone interact. energy: -0.011
local terms energy: -164.276251
where:
bonds (distance) C4'-P energy: -27.454
bonds (distance) P-C4' energy: -25.573
flat angles C4'-P-C4' energy: -35.449
flat angles P-C4'-P energy: -26.261
tors. eta vs tors. theta energy: -49.539
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: 2, replica: 4
=====================================
Write number: 424
Temperature: 0.950000
Total energy: -540.676276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.676276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.074334 (E_RNA)
where:
Base-Base interactions energy: -376.041
where: short stacking energy: -144.730
Base-Backbone interact. energy: -0.009
local terms energy: -165.024656
where:
bonds (distance) C4'-P energy: -24.169
bonds (distance) P-C4' energy: -35.019
flat angles C4'-P-C4' energy: -30.103
flat angles P-C4'-P energy: -27.773
tors. eta vs tors. theta energy: -47.961
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 424
Temperature: 1.000000
Total energy: -542.658599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.658599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.842906 (E_RNA)
where:
Base-Base interactions energy: -382.569
where: short stacking energy: -146.679
Base-Backbone interact. energy: -0.010
local terms energy: -160.449223
where:
bonds (distance) C4'-P energy: -28.937
bonds (distance) P-C4' energy: -33.194
flat angles C4'-P-C4' energy: -29.879
flat angles P-C4'-P energy: -20.645
tors. eta vs tors. theta energy: -47.795
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 424
Temperature: 1.050000
Total energy: -518.149555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.149555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.527219 (E_RNA)
where:
Base-Base interactions energy: -378.302
where: short stacking energy: -155.512
Base-Backbone interact. energy: -0.005
local terms energy: -140.220036
where:
bonds (distance) C4'-P energy: -17.931
bonds (distance) P-C4' energy: -18.726
flat angles C4'-P-C4' energy: -31.063
flat angles P-C4'-P energy: -22.709
tors. eta vs tors. theta energy: -49.791
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 424
Temperature: 1.100000
Total energy: -511.224341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.224341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.127287 (E_RNA)
where:
Base-Base interactions energy: -369.582
where: short stacking energy: -140.772
Base-Backbone interact. energy: -0.588
local terms energy: -141.957005
where:
bonds (distance) C4'-P energy: -20.911
bonds (distance) P-C4' energy: -27.143
flat angles C4'-P-C4' energy: -28.874
flat angles P-C4'-P energy: -18.529
tors. eta vs tors. theta energy: -46.499
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: 3
=====================================
Write number: 424
Temperature: 1.150000
Total energy: -490.443714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.443714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.797119 (E_RNA)
where:
Base-Base interactions energy: -350.247
where: short stacking energy: -137.750
Base-Backbone interact. energy: -0.015
local terms energy: -141.709807
where:
bonds (distance) C4'-P energy: -23.934
bonds (distance) P-C4' energy: -30.122
flat angles C4'-P-C4' energy: -28.828
flat angles P-C4'-P energy: -16.583
tors. eta vs tors. theta energy: -42.242
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.175 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 424
Temperature: 1.200000
Total energy: -498.759404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.759404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.322014 (E_RNA)
where:
Base-Base interactions energy: -361.115
where: short stacking energy: -139.766
Base-Backbone interact. energy: -0.115
local terms energy: -139.715513
where:
bonds (distance) C4'-P energy: -28.032
bonds (distance) P-C4' energy: -20.806
flat angles C4'-P-C4' energy: -28.337
flat angles P-C4'-P energy: -19.239
tors. eta vs tors. theta energy: -43.302
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.623 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 424
Temperature: 1.250000
Total energy: -471.472922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.472922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.294739 (E_RNA)
where:
Base-Base interactions energy: -331.938
where: short stacking energy: -120.572
Base-Backbone interact. energy: -0.225
local terms energy: -140.132193
where:
bonds (distance) C4'-P energy: -27.126
bonds (distance) P-C4' energy: -31.536
flat angles C4'-P-C4' energy: -27.146
flat angles P-C4'-P energy: -15.224
tors. eta vs tors. theta energy: -39.100
Dist. restrs. and SS energy: 0.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 424
Temperature: 1.300000
Total energy: -490.162074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.162074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.257373 (E_RNA)
where:
Base-Base interactions energy: -361.757
where: short stacking energy: -142.147
Base-Backbone interact. energy: -0.035
local terms energy: -129.465339
where:
bonds (distance) C4'-P energy: -22.032
bonds (distance) P-C4' energy: -23.707
flat angles C4'-P-C4' energy: -26.787
flat angles P-C4'-P energy: -14.789
tors. eta vs tors. theta energy: -42.150
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: 10, replica: 7
=====================================
Write number: 424
Temperature: 1.350000
Total energy: -411.217717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.217717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.346259 (E_RNA)
where:
Base-Base interactions energy: -290.175
where: short stacking energy: -108.896
Base-Backbone interact. energy: -1.163
local terms energy: -125.007896
where:
bonds (distance) C4'-P energy: -28.001
bonds (distance) P-C4' energy: -25.005
flat angles C4'-P-C4' energy: -25.589
flat angles P-C4'-P energy: -16.057
tors. eta vs tors. theta energy: -30.356
Dist. restrs. and SS energy: 5.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 425
Temperature: 0.900000
Total energy: -553.905045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.905045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.280885 (E_RNA)
where:
Base-Base interactions energy: -385.289
where: short stacking energy: -157.084
Base-Backbone interact. energy: -0.001
local terms energy: -168.990372
where:
bonds (distance) C4'-P energy: -27.593
bonds (distance) P-C4' energy: -30.653
flat angles C4'-P-C4' energy: -33.633
flat angles P-C4'-P energy: -26.942
tors. eta vs tors. theta energy: -50.170
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 425
Temperature: 0.950000
Total energy: -542.703566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.703566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.202451 (E_RNA)
where:
Base-Base interactions energy: -380.044
where: short stacking energy: -146.108
Base-Backbone interact. energy: -0.001
local terms energy: -163.157997
where:
bonds (distance) C4'-P energy: -25.681
bonds (distance) P-C4' energy: -28.005
flat angles C4'-P-C4' energy: -32.605
flat angles P-C4'-P energy: -26.617
tors. eta vs tors. theta energy: -50.251
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 425
Temperature: 1.000000
Total energy: -533.083429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.083429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.387635 (E_RNA)
where:
Base-Base interactions energy: -383.092
where: short stacking energy: -151.978
Base-Backbone interact. energy: -0.016
local terms energy: -150.844026
where:
bonds (distance) C4'-P energy: -20.164
bonds (distance) P-C4' energy: -29.419
flat angles C4'-P-C4' energy: -30.630
flat angles P-C4'-P energy: -24.294
tors. eta vs tors. theta energy: -46.338
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 425
Temperature: 1.050000
Total energy: -517.455185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.455185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.793503 (E_RNA)
where:
Base-Base interactions energy: -374.260
where: short stacking energy: -143.778
Base-Backbone interact. energy: -0.011
local terms energy: -143.522438
where:
bonds (distance) C4'-P energy: -21.718
bonds (distance) P-C4' energy: -26.086
flat angles C4'-P-C4' energy: -28.987
flat angles P-C4'-P energy: -18.967
tors. eta vs tors. theta energy: -47.763
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 425
Temperature: 1.100000
Total energy: -524.533016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.533016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.196676 (E_RNA)
where:
Base-Base interactions energy: -369.180
where: short stacking energy: -138.971
Base-Backbone interact. energy: -0.008
local terms energy: -156.019087
where:
bonds (distance) C4'-P energy: -30.930
bonds (distance) P-C4' energy: -26.011
flat angles C4'-P-C4' energy: -29.794
flat angles P-C4'-P energy: -24.140
tors. eta vs tors. theta energy: -45.144
Dist. restrs. and SS energy: 0.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 425
Temperature: 1.150000
Total energy: -504.969818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.969818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.441068 (E_RNA)
where:
Base-Base interactions energy: -365.314
where: short stacking energy: -147.353
Base-Backbone interact. energy: -0.134
local terms energy: -140.992694
where:
bonds (distance) C4'-P energy: -25.942
bonds (distance) P-C4' energy: -24.498
flat angles C4'-P-C4' energy: -26.598
flat angles P-C4'-P energy: -16.555
tors. eta vs tors. theta energy: -47.400
Dist. restrs. and SS energy: 1.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 425
Temperature: 1.200000
Total energy: -494.432247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.432247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.045033 (E_RNA)
where:
Base-Base interactions energy: -356.655
where: short stacking energy: -139.692
Base-Backbone interact. energy: -0.003
local terms energy: -140.025816
where:
bonds (distance) C4'-P energy: -22.134
bonds (distance) P-C4' energy: -30.577
flat angles C4'-P-C4' energy: -22.984
flat angles P-C4'-P energy: -20.839
tors. eta vs tors. theta energy: -43.492
Dist. restrs. and SS energy: 1.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 425
Temperature: 1.250000
Total energy: -496.433641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.433641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.693203 (E_RNA)
where:
Base-Base interactions energy: -362.144
where: short stacking energy: -148.120
Base-Backbone interact. energy: -0.014
local terms energy: -137.337169
where:
bonds (distance) C4'-P energy: -16.358
bonds (distance) P-C4' energy: -26.535
flat angles C4'-P-C4' energy: -28.115
flat angles P-C4'-P energy: -20.189
tors. eta vs tors. theta energy: -46.140
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.801 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 425
Temperature: 1.300000
Total energy: -472.651595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.651595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.899268 (E_RNA)
where:
Base-Base interactions energy: -340.087
where: short stacking energy: -132.086
Base-Backbone interact. energy: -0.005
local terms energy: -132.806984
where:
bonds (distance) C4'-P energy: -17.288
bonds (distance) P-C4' energy: -24.612
flat angles C4'-P-C4' energy: -28.575
flat angles P-C4'-P energy: -19.665
tors. eta vs tors. theta energy: -42.666
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 425
Temperature: 1.350000
Total energy: -418.060415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.060415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.176582 (E_RNA)
where:
Base-Base interactions energy: -310.649
where: short stacking energy: -115.537
Base-Backbone interact. energy: -0.806
local terms energy: -110.721704
where:
bonds (distance) C4'-P energy: -27.186
bonds (distance) P-C4' energy: -14.431
flat angles C4'-P-C4' energy: -20.737
flat angles P-C4'-P energy: -16.989
tors. eta vs tors. theta energy: -31.379
Dist. restrs. and SS energy: 4.116 (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: 1
=====================================
Write number: 426
Temperature: 0.900000
Total energy: -552.283450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.283450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.657357 (E_RNA)
where:
Base-Base interactions energy: -386.507
where: short stacking energy: -153.649
Base-Backbone interact. energy: 0.721
local terms energy: -166.870989
where:
bonds (distance) C4'-P energy: -22.031
bonds (distance) P-C4' energy: -32.916
flat angles C4'-P-C4' energy: -37.208
flat angles P-C4'-P energy: -23.693
tors. eta vs tors. theta energy: -51.023
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 426
Temperature: 0.950000
Total energy: -544.797734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.797734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.490753 (E_RNA)
where:
Base-Base interactions energy: -388.625
where: short stacking energy: -153.898
Base-Backbone interact. energy: -0.002
local terms energy: -156.889344
where:
bonds (distance) C4'-P energy: -25.682
bonds (distance) P-C4' energy: -27.207
flat angles C4'-P-C4' energy: -26.613
flat angles P-C4'-P energy: -25.851
tors. eta vs tors. theta energy: -51.536
Dist. restrs. and SS energy: 0.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 426
Temperature: 1.000000
Total energy: -529.824542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.824542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.120636 (E_RNA)
where:
Base-Base interactions energy: -365.796
where: short stacking energy: -143.398
Base-Backbone interact. energy: -0.791
local terms energy: -163.533924
where:
bonds (distance) C4'-P energy: -29.051
bonds (distance) P-C4' energy: -25.635
flat angles C4'-P-C4' energy: -32.557
flat angles P-C4'-P energy: -26.525
tors. eta vs tors. theta energy: -49.766
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: 4, replica: 2
=====================================
Write number: 426
Temperature: 1.050000
Total energy: -523.418433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.418433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.716059 (E_RNA)
where:
Base-Base interactions energy: -373.713
where: short stacking energy: -148.402
Base-Backbone interact. energy: -0.007
local terms energy: -149.995542
where:
bonds (distance) C4'-P energy: -25.986
bonds (distance) P-C4' energy: -28.303
flat angles C4'-P-C4' energy: -27.361
flat angles P-C4'-P energy: -21.274
tors. eta vs tors. theta energy: -47.072
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 426
Temperature: 1.100000
Total energy: -509.054649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.054649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.371557 (E_RNA)
where:
Base-Base interactions energy: -365.107
where: short stacking energy: -140.853
Base-Backbone interact. energy: -0.299
local terms energy: -144.965993
where:
bonds (distance) C4'-P energy: -21.016
bonds (distance) P-C4' energy: -27.751
flat angles C4'-P-C4' energy: -28.619
flat angles P-C4'-P energy: -22.960
tors. eta vs tors. theta energy: -44.620
Dist. restrs. and SS energy: 1.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 426
Temperature: 1.150000
Total energy: -513.494535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.494535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.246469 (E_RNA)
where:
Base-Base interactions energy: -360.251
where: short stacking energy: -141.840
Base-Backbone interact. energy: -0.010
local terms energy: -153.985635
where:
bonds (distance) C4'-P energy: -25.383
bonds (distance) P-C4' energy: -28.034
flat angles C4'-P-C4' energy: -27.559
flat angles P-C4'-P energy: -25.245
tors. eta vs tors. theta energy: -47.765
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: 9
=====================================
Write number: 426
Temperature: 1.200000
Total energy: -502.900706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.900706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.290507 (E_RNA)
where:
Base-Base interactions energy: -360.518
where: short stacking energy: -139.303
Base-Backbone interact. energy: -0.075
local terms energy: -143.393380
where:
bonds (distance) C4'-P energy: -29.272
bonds (distance) P-C4' energy: -25.391
flat angles C4'-P-C4' energy: -24.402
flat angles P-C4'-P energy: -21.802
tors. eta vs tors. theta energy: -42.525
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 426
Temperature: 1.250000
Total energy: -461.000678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.000678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.260451 (E_RNA)
where:
Base-Base interactions energy: -337.403
where: short stacking energy: -119.441
Base-Backbone interact. energy: 0.346
local terms energy: -128.176687
where:
bonds (distance) C4'-P energy: -22.436
bonds (distance) P-C4' energy: -22.615
flat angles C4'-P-C4' energy: -26.696
flat angles P-C4'-P energy: -18.742
tors. eta vs tors. theta energy: -37.688
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.973 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 426
Temperature: 1.300000
Total energy: -418.762033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.762033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.989375 (E_RNA)
where:
Base-Base interactions energy: -293.562
where: short stacking energy: -103.021
Base-Backbone interact. energy: -0.620
local terms energy: -126.807353
where:
bonds (distance) C4'-P energy: -25.427
bonds (distance) P-C4' energy: -22.994
flat angles C4'-P-C4' energy: -30.431
flat angles P-C4'-P energy: -18.204
tors. eta vs tors. theta energy: -29.751
Dist. restrs. and SS energy: 2.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 426
Temperature: 1.350000
Total energy: -462.202456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.202456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.510560 (E_RNA)
where:
Base-Base interactions energy: -344.449
where: short stacking energy: -131.811
Base-Backbone interact. energy: -0.033
local terms energy: -118.027760
where:
bonds (distance) C4'-P energy: -18.175
bonds (distance) P-C4' energy: -20.016
flat angles C4'-P-C4' energy: -22.141
flat angles P-C4'-P energy: -19.897
tors. eta vs tors. theta energy: -37.799
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: 1, replica: 1
=====================================
Write number: 427
Temperature: 0.900000
Total energy: -553.535938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.535938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.595238 (E_RNA)
where:
Base-Base interactions energy: -385.426
where: short stacking energy: -150.058
Base-Backbone interact. energy: -0.014
local terms energy: -168.490215
where:
bonds (distance) C4'-P energy: -33.320
bonds (distance) P-C4' energy: -33.139
flat angles C4'-P-C4' energy: -33.953
flat angles P-C4'-P energy: -19.122
tors. eta vs tors. theta energy: -48.956
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 427
Temperature: 0.950000
Total energy: -543.127800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.127800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.377992 (E_RNA)
where:
Base-Base interactions energy: -388.937
where: short stacking energy: -152.176
Base-Backbone interact. energy: -0.015
local terms energy: -158.237742
where:
bonds (distance) C4'-P energy: -26.377
bonds (distance) P-C4' energy: -29.073
flat angles C4'-P-C4' energy: -28.884
flat angles P-C4'-P energy: -24.012
tors. eta vs tors. theta energy: -49.893
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.812 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 427
Temperature: 1.000000
Total energy: -529.531201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.531201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.875764 (E_RNA)
where:
Base-Base interactions energy: -383.488
where: short stacking energy: -149.267
Base-Backbone interact. energy: -0.001
local terms energy: -146.386274
where:
bonds (distance) C4'-P energy: -15.977
bonds (distance) P-C4' energy: -27.782
flat angles C4'-P-C4' energy: -30.579
flat angles P-C4'-P energy: -25.013
tors. eta vs tors. theta energy: -47.035
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 427
Temperature: 1.050000
Total energy: -520.317013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.317013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.346443 (E_RNA)
where:
Base-Base interactions energy: -383.618
where: short stacking energy: -148.499
Base-Backbone interact. energy: -0.007
local terms energy: -136.721381
where:
bonds (distance) C4'-P energy: -17.923
bonds (distance) P-C4' energy: -21.020
flat angles C4'-P-C4' energy: -27.606
flat angles P-C4'-P energy: -24.392
tors. eta vs tors. theta energy: -45.780
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 427
Temperature: 1.100000
Total energy: -510.067718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.067718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.406290 (E_RNA)
where:
Base-Base interactions energy: -363.910
where: short stacking energy: -134.854
Base-Backbone interact. energy: -0.260
local terms energy: -146.236873
where:
bonds (distance) C4'-P energy: -24.327
bonds (distance) P-C4' energy: -27.812
flat angles C4'-P-C4' energy: -31.356
flat angles P-C4'-P energy: -19.655
tors. eta vs tors. theta energy: -43.087
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 427
Temperature: 1.150000
Total energy: -499.015312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.015312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.143653 (E_RNA)
where:
Base-Base interactions energy: -363.398
where: short stacking energy: -139.609
Base-Backbone interact. energy: -0.003
local terms energy: -136.741999
where:
bonds (distance) C4'-P energy: -24.125
bonds (distance) P-C4' energy: -22.481
flat angles C4'-P-C4' energy: -24.744
flat angles P-C4'-P energy: -19.502
tors. eta vs tors. theta energy: -45.890
Dist. restrs. and SS energy: 1.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 427
Temperature: 1.200000
Total energy: -515.233310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.233310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.737026 (E_RNA)
where:
Base-Base interactions energy: -369.771
where: short stacking energy: -144.102
Base-Backbone interact. energy: -0.169
local terms energy: -145.797706
where:
bonds (distance) C4'-P energy: -20.063
bonds (distance) P-C4' energy: -28.401
flat angles C4'-P-C4' energy: -27.136
flat angles P-C4'-P energy: -24.449
tors. eta vs tors. theta energy: -45.750
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 427
Temperature: 1.250000
Total energy: -486.522781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.522781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.993206 (E_RNA)
where:
Base-Base interactions energy: -342.983
where: short stacking energy: -133.977
Base-Backbone interact. energy: 0.022
local terms energy: -145.917549
where:
bonds (distance) C4'-P energy: -21.243
bonds (distance) P-C4' energy: -24.526
flat angles C4'-P-C4' energy: -28.941
flat angles P-C4'-P energy: -25.747
tors. eta vs tors. theta energy: -45.460
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.886 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 427
Temperature: 1.300000
Total energy: -408.146666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.146666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.342332 (E_RNA)
where:
Base-Base interactions energy: -294.421
where: short stacking energy: -105.196
Base-Backbone interact. energy: -0.334
local terms energy: -116.587654
where:
bonds (distance) C4'-P energy: -28.366
bonds (distance) P-C4' energy: -18.092
flat angles C4'-P-C4' energy: -23.777
flat angles P-C4'-P energy: -19.223
tors. eta vs tors. theta energy: -27.130
Dist. restrs. and SS energy: 3.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 427
Temperature: 1.350000
Total energy: -464.299571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.299571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.474476 (E_RNA)
where:
Base-Base interactions energy: -329.903
where: short stacking energy: -126.399
Base-Backbone interact. energy: -0.413
local terms energy: -134.158291
where:
bonds (distance) C4'-P energy: -23.789
bonds (distance) P-C4' energy: -25.630
flat angles C4'-P-C4' energy: -23.951
flat angles P-C4'-P energy: -14.512
tors. eta vs tors. theta energy: -46.277
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 428
Temperature: 0.900000
Total energy: -545.435056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.435056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.750548 (E_RNA)
where:
Base-Base interactions energy: -386.761
where: short stacking energy: -155.855
Base-Backbone interact. energy: -0.292
local terms energy: -158.697231
where:
bonds (distance) C4'-P energy: -27.584
bonds (distance) P-C4' energy: -26.921
flat angles C4'-P-C4' energy: -32.096
flat angles P-C4'-P energy: -24.517
tors. eta vs tors. theta energy: -47.578
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: 4
=====================================
Write number: 428
Temperature: 0.950000
Total energy: -540.016670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.016670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.602684 (E_RNA)
where:
Base-Base interactions energy: -371.533
where: short stacking energy: -147.891
Base-Backbone interact. energy: -0.012
local terms energy: -169.886804
where:
bonds (distance) C4'-P energy: -31.531
bonds (distance) P-C4' energy: -30.113
flat angles C4'-P-C4' energy: -34.567
flat angles P-C4'-P energy: -24.276
tors. eta vs tors. theta energy: -49.401
Dist. restrs. and SS energy: 0.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 428
Temperature: 1.000000
Total energy: -537.467390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.467390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.607060 (E_RNA)
where:
Base-Base interactions energy: -382.479
where: short stacking energy: -155.655
Base-Backbone interact. energy: -0.005
local terms energy: -155.941894
where:
bonds (distance) C4'-P energy: -24.682
bonds (distance) P-C4' energy: -27.055
flat angles C4'-P-C4' energy: -30.801
flat angles P-C4'-P energy: -22.452
tors. eta vs tors. theta energy: -50.951
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 428
Temperature: 1.050000
Total energy: -516.163473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.163473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.390187 (E_RNA)
where:
Base-Base interactions energy: -367.633
where: short stacking energy: -143.154
Base-Backbone interact. energy: -0.013
local terms energy: -148.743754
where:
bonds (distance) C4'-P energy: -20.763
bonds (distance) P-C4' energy: -28.622
flat angles C4'-P-C4' energy: -30.681
flat angles P-C4'-P energy: -22.560
tors. eta vs tors. theta energy: -46.118
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 428
Temperature: 1.100000
Total energy: -505.625082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.625082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.866317 (E_RNA)
where:
Base-Base interactions energy: -361.722
where: short stacking energy: -136.211
Base-Backbone interact. energy: -0.063
local terms energy: -144.081122
where:
bonds (distance) C4'-P energy: -25.317
bonds (distance) P-C4' energy: -27.134
flat angles C4'-P-C4' energy: -25.025
flat angles P-C4'-P energy: -23.213
tors. eta vs tors. theta energy: -43.392
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 428
Temperature: 1.150000
Total energy: -521.456089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.456089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.058462 (E_RNA)
where:
Base-Base interactions energy: -369.000
where: short stacking energy: -144.060
Base-Backbone interact. energy: -0.011
local terms energy: -153.047042
where:
bonds (distance) C4'-P energy: -25.945
bonds (distance) P-C4' energy: -23.043
flat angles C4'-P-C4' energy: -30.979
flat angles P-C4'-P energy: -23.045
tors. eta vs tors. theta energy: -50.035
Dist. restrs. and SS energy: 0.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 428
Temperature: 1.200000
Total energy: -493.929569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.929569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.716898 (E_RNA)
where:
Base-Base interactions energy: -365.324
where: short stacking energy: -144.565
Base-Backbone interact. energy: -0.127
local terms energy: -129.265468
where:
bonds (distance) C4'-P energy: -26.461
bonds (distance) P-C4' energy: -16.474
flat angles C4'-P-C4' energy: -28.512
flat angles P-C4'-P energy: -13.597
tors. eta vs tors. theta energy: -44.220
Dist. restrs. and SS energy: 0.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 428
Temperature: 1.250000
Total energy: -502.323216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.323216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.580748 (E_RNA)
where:
Base-Base interactions energy: -360.965
where: short stacking energy: -138.544
Base-Backbone interact. energy: -0.327
local terms energy: -142.289290
where:
bonds (distance) C4'-P energy: -16.097
bonds (distance) P-C4' energy: -24.214
flat angles C4'-P-C4' energy: -30.892
flat angles P-C4'-P energy: -25.567
tors. eta vs tors. theta energy: -45.519
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 428
Temperature: 1.300000
Total energy: -468.230995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.230995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.484183 (E_RNA)
where:
Base-Base interactions energy: -345.283
where: short stacking energy: -129.258
Base-Backbone interact. energy: 0.645
local terms energy: -123.846404
where:
bonds (distance) C4'-P energy: -24.882
bonds (distance) P-C4' energy: -21.386
flat angles C4'-P-C4' energy: -24.664
flat angles P-C4'-P energy: -15.879
tors. eta vs tors. theta energy: -37.036
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 428
Temperature: 1.350000
Total energy: -408.209364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.209364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.234935 (E_RNA)
where:
Base-Base interactions energy: -300.783
where: short stacking energy: -103.942
Base-Backbone interact. energy: 1.371
local terms energy: -111.822814
where:
bonds (distance) C4'-P energy: -20.812
bonds (distance) P-C4' energy: -24.086
flat angles C4'-P-C4' energy: -22.264
flat angles P-C4'-P energy: -17.312
tors. eta vs tors. theta energy: -27.349
Dist. restrs. and SS energy: 3.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 429
Temperature: 0.900000
Total energy: -549.994738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.994738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.322595 (E_RNA)
where:
Base-Base interactions energy: -379.540
where: short stacking energy: -152.863
Base-Backbone interact. energy: -0.005
local terms energy: -170.778056
where:
bonds (distance) C4'-P energy: -30.321
bonds (distance) P-C4' energy: -30.367
flat angles C4'-P-C4' energy: -29.004
flat angles P-C4'-P energy: -30.149
tors. eta vs tors. theta energy: -50.936
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 429
Temperature: 0.950000
Total energy: -545.914288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.914288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.416485 (E_RNA)
where:
Base-Base interactions energy: -387.217
where: short stacking energy: -153.893
Base-Backbone interact. energy: -0.002
local terms energy: -159.197459
where:
bonds (distance) C4'-P energy: -27.179
bonds (distance) P-C4' energy: -29.465
flat angles C4'-P-C4' energy: -33.044
flat angles P-C4'-P energy: -19.640
tors. eta vs tors. theta energy: -49.869
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 429
Temperature: 1.000000
Total energy: -537.713674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.713674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.801261 (E_RNA)
where:
Base-Base interactions energy: -382.356
where: short stacking energy: -148.490
Base-Backbone interact. energy: -0.006
local terms energy: -157.017159
where:
bonds (distance) C4'-P energy: -25.422
bonds (distance) P-C4' energy: -27.728
flat angles C4'-P-C4' energy: -30.595
flat angles P-C4'-P energy: -23.436
tors. eta vs tors. theta energy: -49.837
Dist. restrs. and SS energy: 1.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 429
Temperature: 1.050000
Total energy: -535.075923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.075923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.967498 (E_RNA)
where:
Base-Base interactions energy: -376.304
where: short stacking energy: -153.025
Base-Backbone interact. energy: -0.024
local terms energy: -160.639572
where:
bonds (distance) C4'-P energy: -25.085
bonds (distance) P-C4' energy: -28.699
flat angles C4'-P-C4' energy: -30.820
flat angles P-C4'-P energy: -24.116
tors. eta vs tors. theta energy: -51.920
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: 5, replica: 2
=====================================
Write number: 429
Temperature: 1.100000
Total energy: -502.735359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.735359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.443225 (E_RNA)
where:
Base-Base interactions energy: -360.040
where: short stacking energy: -143.068
Base-Backbone interact. energy: -0.222
local terms energy: -143.190734
where:
bonds (distance) C4'-P energy: -27.177
bonds (distance) P-C4' energy: -23.820
flat angles C4'-P-C4' energy: -29.979
flat angles P-C4'-P energy: -22.126
tors. eta vs tors. theta energy: -40.089
Dist. restrs. and SS energy: 0.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 429
Temperature: 1.150000
Total energy: -525.841603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.841603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.136549 (E_RNA)
where:
Base-Base interactions energy: -371.396
where: short stacking energy: -148.203
Base-Backbone interact. energy: -0.001
local terms energy: -154.739643
where:
bonds (distance) C4'-P energy: -26.342
bonds (distance) P-C4' energy: -29.833
flat angles C4'-P-C4' energy: -30.277
flat angles P-C4'-P energy: -21.784
tors. eta vs tors. theta energy: -46.503
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: 7, replica: 3
=====================================
Write number: 429
Temperature: 1.200000
Total energy: -493.639158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.639158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.685475 (E_RNA)
where:
Base-Base interactions energy: -354.323
where: short stacking energy: -136.446
Base-Backbone interact. energy: -0.019
local terms energy: -141.189015
where:
bonds (distance) C4'-P energy: -17.844
bonds (distance) P-C4' energy: -26.463
flat angles C4'-P-C4' energy: -30.790
flat angles P-C4'-P energy: -22.659
tors. eta vs tors. theta energy: -43.433
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.846 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 429
Temperature: 1.250000
Total energy: -501.750723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.750723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.142241 (E_RNA)
where:
Base-Base interactions energy: -361.242
where: short stacking energy: -141.905
Base-Backbone interact. energy: -0.008
local terms energy: -140.892209
where:
bonds (distance) C4'-P energy: -23.527
bonds (distance) P-C4' energy: -18.882
flat angles C4'-P-C4' energy: -29.807
flat angles P-C4'-P energy: -22.328
tors. eta vs tors. theta energy: -46.347
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: 9, replica: 10
=====================================
Write number: 429
Temperature: 1.300000
Total energy: -478.933897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.933897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.734354 (E_RNA)
where:
Base-Base interactions energy: -354.992
where: short stacking energy: -142.269
Base-Backbone interact. energy: -0.005
local terms energy: -124.737136
where:
bonds (distance) C4'-P energy: -12.260
bonds (distance) P-C4' energy: -21.664
flat angles C4'-P-C4' energy: -26.583
flat angles P-C4'-P energy: -21.462
tors. eta vs tors. theta energy: -42.768
Dist. restrs. and SS energy: 0.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 429
Temperature: 1.350000
Total energy: -399.049837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.049837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.510282 (E_RNA)
where:
Base-Base interactions energy: -289.557
where: short stacking energy: -109.913
Base-Backbone interact. energy: 2.056
local terms energy: -117.008427
where:
bonds (distance) C4'-P energy: -15.560
bonds (distance) P-C4' energy: -24.730
flat angles C4'-P-C4' energy: -28.745
flat angles P-C4'-P energy: -14.464
tors. eta vs tors. theta energy: -33.510
Dist. restrs. and SS energy: 5.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 430
Temperature: 0.900000
Total energy: -557.627587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.627587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.717012 (E_RNA)
where:
Base-Base interactions energy: -390.705
where: short stacking energy: -155.231
Base-Backbone interact. energy: -0.240
local terms energy: -166.771578
where:
bonds (distance) C4'-P energy: -30.462
bonds (distance) P-C4' energy: -29.284
flat angles C4'-P-C4' energy: -32.836
flat angles P-C4'-P energy: -25.014
tors. eta vs tors. theta energy: -49.175
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 430
Temperature: 0.950000
Total energy: -552.863386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.863386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.216691 (E_RNA)
where:
Base-Base interactions energy: -393.850
where: short stacking energy: -159.951
Base-Backbone interact. energy: -0.002
local terms energy: -159.364366
where:
bonds (distance) C4'-P energy: -27.371
bonds (distance) P-C4' energy: -29.628
flat angles C4'-P-C4' energy: -32.035
flat angles P-C4'-P energy: -18.091
tors. eta vs tors. theta energy: -52.238
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 430
Temperature: 1.000000
Total energy: -541.231038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.231038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.453981 (E_RNA)
where:
Base-Base interactions energy: -385.822
where: short stacking energy: -154.546
Base-Backbone interact. energy: -0.134
local terms energy: -155.498432
where:
bonds (distance) C4'-P energy: -27.324
bonds (distance) P-C4' energy: -28.627
flat angles C4'-P-C4' energy: -28.978
flat angles P-C4'-P energy: -20.682
tors. eta vs tors. theta energy: -49.887
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 430
Temperature: 1.050000
Total energy: -528.606802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.606802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.965861 (E_RNA)
where:
Base-Base interactions energy: -380.254
where: short stacking energy: -146.866
Base-Backbone interact. energy: -0.001
local terms energy: -152.958986
where:
bonds (distance) C4'-P energy: -25.090
bonds (distance) P-C4' energy: -21.615
flat angles C4'-P-C4' energy: -34.481
flat angles P-C4'-P energy: -21.952
tors. eta vs tors. theta energy: -49.821
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.248 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 430
Temperature: 1.100000
Total energy: -521.367851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.367851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.772913 (E_RNA)
where:
Base-Base interactions energy: -369.372
where: short stacking energy: -152.096
Base-Backbone interact. energy: -0.003
local terms energy: -152.397596
where:
bonds (distance) C4'-P energy: -27.863
bonds (distance) P-C4' energy: -25.857
flat angles C4'-P-C4' energy: -30.405
flat angles P-C4'-P energy: -22.652
tors. eta vs tors. theta energy: -45.621
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 430
Temperature: 1.150000
Total energy: -511.316134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.316134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.040070 (E_RNA)
where:
Base-Base interactions energy: -366.085
where: short stacking energy: -145.025
Base-Backbone interact. energy: -0.631
local terms energy: -145.323643
where:
bonds (distance) C4'-P energy: -22.102
bonds (distance) P-C4' energy: -26.661
flat angles C4'-P-C4' energy: -31.720
flat angles P-C4'-P energy: -20.107
tors. eta vs tors. theta energy: -44.735
Dist. restrs. and SS energy: 0.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 430
Temperature: 1.200000
Total energy: -490.613987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.613987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.452644 (E_RNA)
where:
Base-Base interactions energy: -349.876
where: short stacking energy: -129.083
Base-Backbone interact. energy: -0.123
local terms energy: -145.346847
where:
bonds (distance) C4'-P energy: -23.784
bonds (distance) P-C4' energy: -29.091
flat angles C4'-P-C4' energy: -24.606
flat angles P-C4'-P energy: -22.266
tors. eta vs tors. theta energy: -45.599
Dist. restrs. and SS energy: 0.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.893 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 430
Temperature: 1.250000
Total energy: -487.110708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.110708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.705213 (E_RNA)
where:
Base-Base interactions energy: -350.087
where: short stacking energy: -140.736
Base-Backbone interact. energy: -0.827
local terms energy: -136.791166
where:
bonds (distance) C4'-P energy: -23.881
bonds (distance) P-C4' energy: -20.083
flat angles C4'-P-C4' energy: -26.099
flat angles P-C4'-P energy: -22.027
tors. eta vs tors. theta energy: -44.701
Dist. restrs. and SS energy: 0.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 430
Temperature: 1.300000
Total energy: -472.897093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.897093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.803791 (E_RNA)
where:
Base-Base interactions energy: -334.943
where: short stacking energy: -122.886
Base-Backbone interact. energy: -0.205
local terms energy: -138.655010
where:
bonds (distance) C4'-P energy: -23.602
bonds (distance) P-C4' energy: -26.875
flat angles C4'-P-C4' energy: -24.492
flat angles P-C4'-P energy: -23.314
tors. eta vs tors. theta energy: -40.372
Dist. restrs. and SS energy: 0.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 430
Temperature: 1.350000
Total energy: -397.287445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.287445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.413387 (E_RNA)
where:
Base-Base interactions energy: -298.037
where: short stacking energy: -107.244
Base-Backbone interact. energy: 0.242
local terms energy: -102.618897
where:
bonds (distance) C4'-P energy: -17.060
bonds (distance) P-C4' energy: -24.378
flat angles C4'-P-C4' energy: -25.242
flat angles P-C4'-P energy: -10.523
tors. eta vs tors. theta energy: -25.416
Dist. restrs. and SS energy: 3.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 431
Temperature: 0.900000
Total energy: -548.844139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.844139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.874810 (E_RNA)
where:
Base-Base interactions energy: -384.373
where: short stacking energy: -159.078
Base-Backbone interact. energy: -0.003
local terms energy: -164.498647
where:
bonds (distance) C4'-P energy: -26.905
bonds (distance) P-C4' energy: -30.760
flat angles C4'-P-C4' energy: -32.756
flat angles P-C4'-P energy: -24.263
tors. eta vs tors. theta energy: -49.815
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 431
Temperature: 0.950000
Total energy: -536.546494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.546494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.729410 (E_RNA)
where:
Base-Base interactions energy: -380.224
where: short stacking energy: -139.763
Base-Backbone interact. energy: 0.398
local terms energy: -156.903683
where:
bonds (distance) C4'-P energy: -27.581
bonds (distance) P-C4' energy: -29.978
flat angles C4'-P-C4' energy: -30.405
flat angles P-C4'-P energy: -23.137
tors. eta vs tors. theta energy: -45.803
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 431
Temperature: 1.000000
Total energy: -533.914181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.914181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.497406 (E_RNA)
where:
Base-Base interactions energy: -376.291
where: short stacking energy: -147.966
Base-Backbone interact. energy: -0.038
local terms energy: -158.167853
where:
bonds (distance) C4'-P energy: -26.168
bonds (distance) P-C4' energy: -26.292
flat angles C4'-P-C4' energy: -32.488
flat angles P-C4'-P energy: -23.751
tors. eta vs tors. theta energy: -49.468
Dist. restrs. and SS energy: 0.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 431
Temperature: 1.050000
Total energy: -526.475736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.475736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.717279 (E_RNA)
where:
Base-Base interactions energy: -379.490
where: short stacking energy: -152.033
Base-Backbone interact. energy: -0.005
local terms energy: -147.439184
where:
bonds (distance) C4'-P energy: -27.614
bonds (distance) P-C4' energy: -27.386
flat angles C4'-P-C4' energy: -26.806
flat angles P-C4'-P energy: -19.876
tors. eta vs tors. theta energy: -45.758
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 431
Temperature: 1.100000
Total energy: -512.585036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.585036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.052288 (E_RNA)
where:
Base-Base interactions energy: -367.556
where: short stacking energy: -147.555
Base-Backbone interact. energy: -0.114
local terms energy: -145.381877
where:
bonds (distance) C4'-P energy: -24.464
bonds (distance) P-C4' energy: -26.446
flat angles C4'-P-C4' energy: -27.371
flat angles P-C4'-P energy: -23.996
tors. eta vs tors. theta energy: -43.105
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 431
Temperature: 1.150000
Total energy: -519.257895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.257895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.750142 (E_RNA)
where:
Base-Base interactions energy: -374.740
where: short stacking energy: -141.011
Base-Backbone interact. energy: -0.006
local terms energy: -145.004256
where:
bonds (distance) C4'-P energy: -21.141
bonds (distance) P-C4' energy: -24.616
flat angles C4'-P-C4' energy: -33.548
flat angles P-C4'-P energy: -19.630
tors. eta vs tors. theta energy: -46.069
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 431
Temperature: 1.200000
Total energy: -488.617336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.617336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.423890 (E_RNA)
where:
Base-Base interactions energy: -349.750
where: short stacking energy: -141.679
Base-Backbone interact. energy: -0.413
local terms energy: -139.281300
where:
bonds (distance) C4'-P energy: -22.208
bonds (distance) P-C4' energy: -26.181
flat angles C4'-P-C4' energy: -30.715
flat angles P-C4'-P energy: -15.212
tors. eta vs tors. theta energy: -44.966
Dist. restrs. and SS energy: 0.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 431
Temperature: 1.250000
Total energy: -481.106349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.106349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.316429 (E_RNA)
where:
Base-Base interactions energy: -342.334
where: short stacking energy: -127.442
Base-Backbone interact. energy: -0.012
local terms energy: -138.970437
where:
bonds (distance) C4'-P energy: -24.125
bonds (distance) P-C4' energy: -23.868
flat angles C4'-P-C4' energy: -30.135
flat angles P-C4'-P energy: -21.063
tors. eta vs tors. theta energy: -39.780
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 431
Temperature: 1.300000
Total energy: -468.410478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.410478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.191761 (E_RNA)
where:
Base-Base interactions energy: -333.533
where: short stacking energy: -117.778
Base-Backbone interact. energy: -0.458
local terms energy: -135.199842
where:
bonds (distance) C4'-P energy: -25.622
bonds (distance) P-C4' energy: -22.740
flat angles C4'-P-C4' energy: -28.063
flat angles P-C4'-P energy: -17.084
tors. eta vs tors. theta energy: -41.691
Dist. restrs. and SS energy: 0.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 431
Temperature: 1.350000
Total energy: -390.214800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.214800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.505819 (E_RNA)
where:
Base-Base interactions energy: -293.681
where: short stacking energy: -106.826
Base-Backbone interact. energy: 3.193
local terms energy: -104.017929
where:
bonds (distance) C4'-P energy: -21.399
bonds (distance) P-C4' energy: -22.360
flat angles C4'-P-C4' energy: -18.710
flat angles P-C4'-P energy: -16.468
tors. eta vs tors. theta energy: -25.080
Dist. restrs. and SS energy: 4.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 432
Temperature: 0.900000
Total energy: -550.987782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.987782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.304677 (E_RNA)
where:
Base-Base interactions energy: -388.892
where: short stacking energy: -152.723
Base-Backbone interact. energy: -0.215
local terms energy: -162.197925
where:
bonds (distance) C4'-P energy: -29.179
bonds (distance) P-C4' energy: -21.740
flat angles C4'-P-C4' energy: -36.139
flat angles P-C4'-P energy: -26.326
tors. eta vs tors. theta energy: -48.813
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 432
Temperature: 0.950000
Total energy: -537.909160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.909160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.380953 (E_RNA)
where:
Base-Base interactions energy: -373.766
where: short stacking energy: -147.676
Base-Backbone interact. energy: -0.003
local terms energy: -164.611300
where:
bonds (distance) C4'-P energy: -27.344
bonds (distance) P-C4' energy: -31.783
flat angles C4'-P-C4' energy: -30.657
flat angles P-C4'-P energy: -22.435
tors. eta vs tors. theta energy: -52.393
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 432
Temperature: 1.000000
Total energy: -530.389160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.389160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.245019 (E_RNA)
where:
Base-Base interactions energy: -381.893
where: short stacking energy: -146.828
Base-Backbone interact. energy: -0.002
local terms energy: -149.349915
where:
bonds (distance) C4'-P energy: -25.427
bonds (distance) P-C4' energy: -26.336
flat angles C4'-P-C4' energy: -27.376
flat angles P-C4'-P energy: -26.509
tors. eta vs tors. theta energy: -43.702
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: 4, replica: 4
=====================================
Write number: 432
Temperature: 1.050000
Total energy: -514.969815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.969815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.344572 (E_RNA)
where:
Base-Base interactions energy: -358.126
where: short stacking energy: -138.156
Base-Backbone interact. energy: -0.000
local terms energy: -157.218401
where:
bonds (distance) C4'-P energy: -22.957
bonds (distance) P-C4' energy: -28.117
flat angles C4'-P-C4' energy: -33.208
flat angles P-C4'-P energy: -27.299
tors. eta vs tors. theta energy: -45.637
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 432
Temperature: 1.100000
Total energy: -525.807780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.807780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.168260 (E_RNA)
where:
Base-Base interactions energy: -378.462
where: short stacking energy: -152.073
Base-Backbone interact. energy: -0.005
local terms energy: -147.701053
where:
bonds (distance) C4'-P energy: -26.008
bonds (distance) P-C4' energy: -26.219
flat angles C4'-P-C4' energy: -30.361
flat angles P-C4'-P energy: -18.408
tors. eta vs tors. theta energy: -46.706
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 432
Temperature: 1.150000
Total energy: -507.393739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.393739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.551326 (E_RNA)
where:
Base-Base interactions energy: -354.745
where: short stacking energy: -139.626
Base-Backbone interact. energy: -0.006
local terms energy: -152.800420
where:
bonds (distance) C4'-P energy: -29.819
bonds (distance) P-C4' energy: -26.262
flat angles C4'-P-C4' energy: -29.831
flat angles P-C4'-P energy: -21.434
tors. eta vs tors. theta energy: -45.456
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 432
Temperature: 1.200000
Total energy: -477.483287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.483287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.789626 (E_RNA)
where:
Base-Base interactions energy: -342.093
where: short stacking energy: -126.636
Base-Backbone interact. energy: -0.082
local terms energy: -136.668877
where:
bonds (distance) C4'-P energy: -16.839
bonds (distance) P-C4' energy: -29.045
flat angles C4'-P-C4' energy: -26.308
flat angles P-C4'-P energy: -18.502
tors. eta vs tors. theta energy: -45.975
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.054 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 432
Temperature: 1.250000
Total energy: -494.656662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.656662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.309948 (E_RNA)
where:
Base-Base interactions energy: -356.272
where: short stacking energy: -138.287
Base-Backbone interact. energy: -0.033
local terms energy: -140.507527
where:
bonds (distance) C4'-P energy: -28.323
bonds (distance) P-C4' energy: -18.699
flat angles C4'-P-C4' energy: -29.768
flat angles P-C4'-P energy: -20.423
tors. eta vs tors. theta energy: -43.295
Dist. restrs. and SS energy: 0.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.502 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 432
Temperature: 1.300000
Total energy: -484.175652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.175652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.792256 (E_RNA)
where:
Base-Base interactions energy: -345.778
where: short stacking energy: -132.066
Base-Backbone interact. energy: -0.281
local terms energy: -138.734044
where:
bonds (distance) C4'-P energy: -17.920
bonds (distance) P-C4' energy: -24.714
flat angles C4'-P-C4' energy: -26.368
flat angles P-C4'-P energy: -20.222
tors. eta vs tors. theta energy: -49.509
Dist. restrs. and SS energy: 0.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 432
Temperature: 1.350000
Total energy: -398.974936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.974936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.256609 (E_RNA)
where:
Base-Base interactions energy: -279.587
where: short stacking energy: -102.681
Base-Backbone interact. energy: -0.070
local terms energy: -122.600185
where:
bonds (distance) C4'-P energy: -21.971
bonds (distance) P-C4' energy: -18.182
flat angles C4'-P-C4' energy: -28.754
flat angles P-C4'-P energy: -23.745
tors. eta vs tors. theta energy: -29.948
Dist. restrs. and SS energy: 3.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 433
Temperature: 0.900000
Total energy: -553.452206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.452206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.188339 (E_RNA)
where:
Base-Base interactions energy: -380.597
where: short stacking energy: -154.598
Base-Backbone interact. energy: -0.002
local terms energy: -173.589264
where:
bonds (distance) C4'-P energy: -30.713
bonds (distance) P-C4' energy: -28.829
flat angles C4'-P-C4' energy: -36.264
flat angles P-C4'-P energy: -28.131
tors. eta vs tors. theta energy: -49.653
Dist. restrs. and SS energy: 0.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 433
Temperature: 0.950000
Total energy: -551.401259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.401259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.548127 (E_RNA)
where:
Base-Base interactions energy: -388.814
where: short stacking energy: -153.821
Base-Backbone interact. energy: -0.211
local terms energy: -162.523113
where:
bonds (distance) C4'-P energy: -23.034
bonds (distance) P-C4' energy: -33.430
flat angles C4'-P-C4' energy: -32.077
flat angles P-C4'-P energy: -23.184
tors. eta vs tors. theta energy: -50.798
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 433
Temperature: 1.000000
Total energy: -528.772578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.772578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.564222 (E_RNA)
where:
Base-Base interactions energy: -371.014
where: short stacking energy: -144.733
Base-Backbone interact. energy: -0.001
local terms energy: -158.901119
where:
bonds (distance) C4'-P energy: -31.301
bonds (distance) P-C4' energy: -21.402
flat angles C4'-P-C4' energy: -30.084
flat angles P-C4'-P energy: -27.525
tors. eta vs tors. theta energy: -48.589
Dist. restrs. and SS energy: 0.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 433
Temperature: 1.050000
Total energy: -512.500595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.500595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.022278 (E_RNA)
where:
Base-Base interactions energy: -361.117
where: short stacking energy: -136.280
Base-Backbone interact. energy: -0.006
local terms energy: -151.899618
where:
bonds (distance) C4'-P energy: -25.141
bonds (distance) P-C4' energy: -29.506
flat angles C4'-P-C4' energy: -30.437
flat angles P-C4'-P energy: -24.841
tors. eta vs tors. theta energy: -41.975
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 433
Temperature: 1.100000
Total energy: -519.095313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.095313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.687706 (E_RNA)
where:
Base-Base interactions energy: -372.520
where: short stacking energy: -150.983
Base-Backbone interact. energy: -0.640
local terms energy: -146.527704
where:
bonds (distance) C4'-P energy: -24.926
bonds (distance) P-C4' energy: -23.307
flat angles C4'-P-C4' energy: -28.146
flat angles P-C4'-P energy: -24.114
tors. eta vs tors. theta energy: -46.035
Dist. restrs. and SS energy: 0.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 433
Temperature: 1.150000
Total energy: -507.037164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.037164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.623810 (E_RNA)
where:
Base-Base interactions energy: -366.557
where: short stacking energy: -145.239
Base-Backbone interact. energy: -0.017
local terms energy: -141.049368
where:
bonds (distance) C4'-P energy: -21.930
bonds (distance) P-C4' energy: -23.802
flat angles C4'-P-C4' energy: -29.446
flat angles P-C4'-P energy: -20.588
tors. eta vs tors. theta energy: -45.283
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: 3
=====================================
Write number: 433
Temperature: 1.200000
Total energy: -500.569504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.569504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.835899 (E_RNA)
where:
Base-Base interactions energy: -356.793
where: short stacking energy: -135.335
Base-Backbone interact. energy: -0.003
local terms energy: -145.353613
where:
bonds (distance) C4'-P energy: -26.192
bonds (distance) P-C4' energy: -25.546
flat angles C4'-P-C4' energy: -25.256
flat angles P-C4'-P energy: -24.132
tors. eta vs tors. theta energy: -44.227
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.313 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 433
Temperature: 1.250000
Total energy: -484.208463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.208463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.666607 (E_RNA)
where:
Base-Base interactions energy: -356.735
where: short stacking energy: -143.390
Base-Backbone interact. energy: -0.182
local terms energy: -127.749843
where:
bonds (distance) C4'-P energy: -19.989
bonds (distance) P-C4' energy: -25.367
flat angles C4'-P-C4' energy: -25.614
flat angles P-C4'-P energy: -15.173
tors. eta vs tors. theta energy: -41.607
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 433
Temperature: 1.300000
Total energy: -468.333371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.333371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.714024 (E_RNA)
where:
Base-Base interactions energy: -340.885
where: short stacking energy: -130.283
Base-Backbone interact. energy: -0.004
local terms energy: -128.825365
where:
bonds (distance) C4'-P energy: -26.818
bonds (distance) P-C4' energy: -22.867
flat angles C4'-P-C4' energy: -23.153
flat angles P-C4'-P energy: -12.514
tors. eta vs tors. theta energy: -43.474
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: 10, replica: 7
=====================================
Write number: 433
Temperature: 1.350000
Total energy: -390.395954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.395954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.724157 (E_RNA)
where:
Base-Base interactions energy: -291.107
where: short stacking energy: -105.470
Base-Backbone interact. energy: 5.011
local terms energy: -109.627639
where:
bonds (distance) C4'-P energy: -20.475
bonds (distance) P-C4' energy: -19.538
flat angles C4'-P-C4' energy: -22.485
flat angles P-C4'-P energy: -19.099
tors. eta vs tors. theta energy: -28.030
Dist. restrs. and SS energy: 5.328 (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: 9
=====================================
Write number: 434
Temperature: 0.900000
Total energy: -551.809097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.809097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.904734 (E_RNA)
where:
Base-Base interactions energy: -391.267
where: short stacking energy: -158.463
Base-Backbone interact. energy: -0.016
local terms energy: -160.621930
where:
bonds (distance) C4'-P energy: -33.942
bonds (distance) P-C4' energy: -28.681
flat angles C4'-P-C4' energy: -28.915
flat angles P-C4'-P energy: -19.548
tors. eta vs tors. theta energy: -49.536
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 434
Temperature: 0.950000
Total energy: -545.092018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.092018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.365907 (E_RNA)
where:
Base-Base interactions energy: -380.806
where: short stacking energy: -156.701
Base-Backbone interact. energy: -0.410
local terms energy: -164.149453
where:
bonds (distance) C4'-P energy: -21.112
bonds (distance) P-C4' energy: -29.435
flat angles C4'-P-C4' energy: -35.110
flat angles P-C4'-P energy: -27.879
tors. eta vs tors. theta energy: -50.614
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 434
Temperature: 1.000000
Total energy: -535.797275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.797275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.191162 (E_RNA)
where:
Base-Base interactions energy: -383.674
where: short stacking energy: -147.420
Base-Backbone interact. energy: -0.003
local terms energy: -152.513437
where:
bonds (distance) C4'-P energy: -23.866
bonds (distance) P-C4' energy: -23.557
flat angles C4'-P-C4' energy: -33.031
flat angles P-C4'-P energy: -22.397
tors. eta vs tors. theta energy: -49.662
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 434
Temperature: 1.050000
Total energy: -522.894234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.894234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.241451 (E_RNA)
where:
Base-Base interactions energy: -374.404
where: short stacking energy: -146.947
Base-Backbone interact. energy: -0.003
local terms energy: -148.833799
where:
bonds (distance) C4'-P energy: -26.404
bonds (distance) P-C4' energy: -25.883
flat angles C4'-P-C4' energy: -27.217
flat angles P-C4'-P energy: -22.980
tors. eta vs tors. theta energy: -46.350
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: 6
=====================================
Write number: 434
Temperature: 1.100000
Total energy: -518.219351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.219351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.920906 (E_RNA)
where:
Base-Base interactions energy: -361.667
where: short stacking energy: -145.073
Base-Backbone interact. energy: -0.004
local terms energy: -157.249651
where:
bonds (distance) C4'-P energy: -23.428
bonds (distance) P-C4' energy: -29.391
flat angles C4'-P-C4' energy: -33.064
flat angles P-C4'-P energy: -23.789
tors. eta vs tors. theta energy: -47.577
Dist. restrs. and SS energy: 0.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 434
Temperature: 1.150000
Total energy: -508.034962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.034962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.625409 (E_RNA)
where:
Base-Base interactions energy: -359.454
where: short stacking energy: -140.713
Base-Backbone interact. energy: -0.204
local terms energy: -148.967552
where:
bonds (distance) C4'-P energy: -25.061
bonds (distance) P-C4' energy: -28.473
flat angles C4'-P-C4' energy: -29.750
flat angles P-C4'-P energy: -22.981
tors. eta vs tors. theta energy: -42.702
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 434
Temperature: 1.200000
Total energy: -493.897039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.897039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.240699 (E_RNA)
where:
Base-Base interactions energy: -358.315
where: short stacking energy: -140.275
Base-Backbone interact. energy: -0.346
local terms energy: -135.580121
where:
bonds (distance) C4'-P energy: -18.061
bonds (distance) P-C4' energy: -27.188
flat angles C4'-P-C4' energy: -30.445
flat angles P-C4'-P energy: -16.594
tors. eta vs tors. theta energy: -43.292
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 434
Temperature: 1.250000
Total energy: -472.101794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.101794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.724605 (E_RNA)
where:
Base-Base interactions energy: -341.369
where: short stacking energy: -135.744
Base-Backbone interact. energy: 0.083
local terms energy: -132.364525
where:
bonds (distance) C4'-P energy: -23.658
bonds (distance) P-C4' energy: -23.648
flat angles C4'-P-C4' energy: -27.093
flat angles P-C4'-P energy: -16.479
tors. eta vs tors. theta energy: -41.486
Dist. restrs. and SS energy: 0.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 434
Temperature: 1.300000
Total energy: -470.086215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.086215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.523086 (E_RNA)
where:
Base-Base interactions energy: -337.966
where: short stacking energy: -128.551
Base-Backbone interact. energy: -0.101
local terms energy: -132.455689
where:
bonds (distance) C4'-P energy: -28.135
bonds (distance) P-C4' energy: -17.861
flat angles C4'-P-C4' energy: -27.652
flat angles P-C4'-P energy: -18.492
tors. eta vs tors. theta energy: -40.316
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: 10, replica: 7
=====================================
Write number: 434
Temperature: 1.350000
Total energy: -404.467697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.467697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.430765 (E_RNA)
where:
Base-Base interactions energy: -294.341
where: short stacking energy: -94.435
Base-Backbone interact. energy: -0.536
local terms energy: -112.553844
where:
bonds (distance) C4'-P energy: -27.198
bonds (distance) P-C4' energy: -27.278
flat angles C4'-P-C4' energy: -21.882
flat angles P-C4'-P energy: -8.578
tors. eta vs tors. theta energy: -27.618
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: 9
=====================================
Write number: 435
Temperature: 0.900000
Total energy: -557.302327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.302327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.523397 (E_RNA)
where:
Base-Base interactions energy: -393.531
where: short stacking energy: -153.418
Base-Backbone interact. energy: -0.007
local terms energy: -163.985895
where:
bonds (distance) C4'-P energy: -29.247
bonds (distance) P-C4' energy: -30.512
flat angles C4'-P-C4' energy: -29.961
flat angles P-C4'-P energy: -26.468
tors. eta vs tors. theta energy: -47.798
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 435
Temperature: 0.950000
Total energy: -531.663153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.663153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.714054 (E_RNA)
where:
Base-Base interactions energy: -385.160
where: short stacking energy: -147.082
Base-Backbone interact. energy: -0.006
local terms energy: -147.557891
where:
bonds (distance) C4'-P energy: -25.855
bonds (distance) P-C4' energy: -24.511
flat angles C4'-P-C4' energy: -28.420
flat angles P-C4'-P energy: -20.885
tors. eta vs tors. theta energy: -47.887
Dist. restrs. and SS energy: 1.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 435
Temperature: 1.000000
Total energy: -535.720140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.720140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.967766 (E_RNA)
where:
Base-Base interactions energy: -375.284
where: short stacking energy: -149.457
Base-Backbone interact. energy: 3.325
local terms energy: -164.009066
where:
bonds (distance) C4'-P energy: -28.965
bonds (distance) P-C4' energy: -30.134
flat angles C4'-P-C4' energy: -33.759
flat angles P-C4'-P energy: -23.114
tors. eta vs tors. theta energy: -48.037
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 435
Temperature: 1.050000
Total energy: -530.605720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.605720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.774052 (E_RNA)
where:
Base-Base interactions energy: -379.418
where: short stacking energy: -147.170
Base-Backbone interact. energy: -0.001
local terms energy: -151.355499
where:
bonds (distance) C4'-P energy: -26.111
bonds (distance) P-C4' energy: -24.337
flat angles C4'-P-C4' energy: -32.805
flat angles P-C4'-P energy: -21.346
tors. eta vs tors. theta energy: -46.757
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 435
Temperature: 1.100000
Total energy: -515.835624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.835624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.686782 (E_RNA)
where:
Base-Base interactions energy: -363.115
where: short stacking energy: -140.098
Base-Backbone interact. energy: -0.025
local terms energy: -153.547274
where:
bonds (distance) C4'-P energy: -23.867
bonds (distance) P-C4' energy: -28.110
flat angles C4'-P-C4' energy: -33.749
flat angles P-C4'-P energy: -21.910
tors. eta vs tors. theta energy: -45.911
Dist. restrs. and SS energy: 0.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 435
Temperature: 1.150000
Total energy: -514.228046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.228046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.877403 (E_RNA)
where:
Base-Base interactions energy: -370.435
where: short stacking energy: -148.835
Base-Backbone interact. energy: 2.310
local terms energy: -146.752881
where:
bonds (distance) C4'-P energy: -25.979
bonds (distance) P-C4' energy: -20.860
flat angles C4'-P-C4' energy: -33.272
flat angles P-C4'-P energy: -21.194
tors. eta vs tors. theta energy: -45.449
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: 5
=====================================
Write number: 435
Temperature: 1.200000
Total energy: -510.595746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.595746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.185676 (E_RNA)
where:
Base-Base interactions energy: -364.228
where: short stacking energy: -143.692
Base-Backbone interact. energy: -0.138
local terms energy: -146.865160
where:
bonds (distance) C4'-P energy: -21.801
bonds (distance) P-C4' energy: -25.930
flat angles C4'-P-C4' energy: -29.657
flat angles P-C4'-P energy: -25.087
tors. eta vs tors. theta energy: -44.391
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 435
Temperature: 1.250000
Total energy: -490.382486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.382486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.697132 (E_RNA)
where:
Base-Base interactions energy: -359.921
where: short stacking energy: -139.087
Base-Backbone interact. energy: -0.003
local terms energy: -130.773437
where:
bonds (distance) C4'-P energy: -27.810
bonds (distance) P-C4' energy: -21.278
flat angles C4'-P-C4' energy: -22.474
flat angles P-C4'-P energy: -17.587
tors. eta vs tors. theta energy: -41.624
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: 9, replica: 3
=====================================
Write number: 435
Temperature: 1.300000
Total energy: -478.254682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.254682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.824277 (E_RNA)
where:
Base-Base interactions energy: -351.654
where: short stacking energy: -133.582
Base-Backbone interact. energy: -0.007
local terms energy: -127.496564
where:
bonds (distance) C4'-P energy: -17.466
bonds (distance) P-C4' energy: -15.112
flat angles C4'-P-C4' energy: -28.163
flat angles P-C4'-P energy: -19.754
tors. eta vs tors. theta energy: -47.003
Dist. restrs. and SS energy: 0.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 435
Temperature: 1.350000
Total energy: -385.150569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.150569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.778114 (E_RNA)
where:
Base-Base interactions energy: -284.192
where: short stacking energy: -108.723
Base-Backbone interact. energy: -0.390
local terms energy: -105.196204
where:
bonds (distance) C4'-P energy: -24.842
bonds (distance) P-C4' energy: -17.421
flat angles C4'-P-C4' energy: -25.103
flat angles P-C4'-P energy: -14.373
tors. eta vs tors. theta energy: -23.457
Dist. restrs. and SS energy: 4.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 436
Temperature: 0.900000
Total energy: -557.923310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.923310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.520079 (E_RNA)
where:
Base-Base interactions energy: -388.168
where: short stacking energy: -158.548
Base-Backbone interact. energy: -0.233
local terms energy: -170.118597
where:
bonds (distance) C4'-P energy: -29.861
bonds (distance) P-C4' energy: -30.240
flat angles C4'-P-C4' energy: -34.447
flat angles P-C4'-P energy: -26.262
tors. eta vs tors. theta energy: -49.308
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: 2, replica: 1
=====================================
Write number: 436
Temperature: 0.950000
Total energy: -527.225586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.225586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.606489 (E_RNA)
where:
Base-Base interactions energy: -373.694
where: short stacking energy: -142.499
Base-Backbone interact. energy: -0.302
local terms energy: -153.610331
where:
bonds (distance) C4'-P energy: -27.888
bonds (distance) P-C4' energy: -28.264
flat angles C4'-P-C4' energy: -30.663
flat angles P-C4'-P energy: -22.481
tors. eta vs tors. theta energy: -44.314
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 436
Temperature: 1.000000
Total energy: -530.955305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.955305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.102204 (E_RNA)
where:
Base-Base interactions energy: -379.075
where: short stacking energy: -144.244
Base-Backbone interact. energy: -0.280
local terms energy: -151.746856
where:
bonds (distance) C4'-P energy: -30.465
bonds (distance) P-C4' energy: -26.402
flat angles C4'-P-C4' energy: -27.461
flat angles P-C4'-P energy: -21.147
tors. eta vs tors. theta energy: -46.272
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 436
Temperature: 1.050000
Total energy: -524.051087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.051087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.261137 (E_RNA)
where:
Base-Base interactions energy: -370.606
where: short stacking energy: -142.916
Base-Backbone interact. energy: -0.006
local terms energy: -153.649531
where:
bonds (distance) C4'-P energy: -23.417
bonds (distance) P-C4' energy: -29.512
flat angles C4'-P-C4' energy: -32.165
flat angles P-C4'-P energy: -22.972
tors. eta vs tors. theta energy: -45.585
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 436
Temperature: 1.100000
Total energy: -514.240311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.240311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.704227 (E_RNA)
where:
Base-Base interactions energy: -362.318
where: short stacking energy: -141.922
Base-Backbone interact. energy: -0.618
local terms energy: -151.768010
where:
bonds (distance) C4'-P energy: -27.801
bonds (distance) P-C4' energy: -27.682
flat angles C4'-P-C4' energy: -29.220
flat angles P-C4'-P energy: -20.778
tors. eta vs tors. theta energy: -46.287
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 436
Temperature: 1.150000
Total energy: -512.042294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.042294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.812820 (E_RNA)
where:
Base-Base interactions energy: -354.978
where: short stacking energy: -139.820
Base-Backbone interact. energy: -0.002
local terms energy: -157.832879
where:
bonds (distance) C4'-P energy: -29.258
bonds (distance) P-C4' energy: -30.816
flat angles C4'-P-C4' energy: -26.248
flat angles P-C4'-P energy: -26.045
tors. eta vs tors. theta energy: -45.467
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: 5
=====================================
Write number: 436
Temperature: 1.200000
Total energy: -503.932572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.932572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.083443 (E_RNA)
where:
Base-Base interactions energy: -364.569
where: short stacking energy: -137.665
Base-Backbone interact. energy: -0.002
local terms energy: -139.512615
where:
bonds (distance) C4'-P energy: -23.916
bonds (distance) P-C4' energy: -23.768
flat angles C4'-P-C4' energy: -28.648
flat angles P-C4'-P energy: -17.697
tors. eta vs tors. theta energy: -45.484
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: 8, replica: 10
=====================================
Write number: 436
Temperature: 1.250000
Total energy: -485.103867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.103867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.871898 (E_RNA)
where:
Base-Base interactions energy: -353.246
where: short stacking energy: -133.144
Base-Backbone interact. energy: -0.171
local terms energy: -132.454491
where:
bonds (distance) C4'-P energy: -25.994
bonds (distance) P-C4' energy: -24.478
flat angles C4'-P-C4' energy: -22.195
flat angles P-C4'-P energy: -15.451
tors. eta vs tors. theta energy: -44.336
Dist. restrs. and SS energy: 0.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 436
Temperature: 1.300000
Total energy: -459.249345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.249345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.357259 (E_RNA)
where:
Base-Base interactions energy: -327.973
where: short stacking energy: -125.907
Base-Backbone interact. energy: -0.043
local terms energy: -132.341250
where:
bonds (distance) C4'-P energy: -19.570
bonds (distance) P-C4' energy: -22.321
flat angles C4'-P-C4' energy: -27.541
flat angles P-C4'-P energy: -22.898
tors. eta vs tors. theta energy: -40.011
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: 10, replica: 7
=====================================
Write number: 436
Temperature: 1.350000
Total energy: -375.587562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.587562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.583561 (E_RNA)
where:
Base-Base interactions energy: -263.578
where: short stacking energy: -102.421
Base-Backbone interact. energy: -0.081
local terms energy: -119.923973
where:
bonds (distance) C4'-P energy: -18.474
bonds (distance) P-C4' energy: -26.696
flat angles C4'-P-C4' energy: -29.302
flat angles P-C4'-P energy: -16.309
tors. eta vs tors. theta energy: -29.143
Dist. restrs. and SS energy: 7.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 437
Temperature: 0.900000
Total energy: -546.055529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.055529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.294401 (E_RNA)
where:
Base-Base interactions energy: -378.193
where: short stacking energy: -148.326
Base-Backbone interact. energy: -0.001
local terms energy: -168.119871
where:
bonds (distance) C4'-P energy: -26.411
bonds (distance) P-C4' energy: -30.750
flat angles C4'-P-C4' energy: -33.769
flat angles P-C4'-P energy: -27.080
tors. eta vs tors. theta energy: -50.111
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 437
Temperature: 0.950000
Total energy: -543.506388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.506388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.664018 (E_RNA)
where:
Base-Base interactions energy: -380.535
where: short stacking energy: -151.368
Base-Backbone interact. energy: -0.047
local terms energy: -163.081977
where:
bonds (distance) C4'-P energy: -24.068
bonds (distance) P-C4' energy: -31.650
flat angles C4'-P-C4' energy: -34.956
flat angles P-C4'-P energy: -23.705
tors. eta vs tors. theta energy: -48.704
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 437
Temperature: 1.000000
Total energy: -522.178208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.178208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.503835 (E_RNA)
where:
Base-Base interactions energy: -372.762
where: short stacking energy: -142.948
Base-Backbone interact. energy: -0.320
local terms energy: -149.421238
where:
bonds (distance) C4'-P energy: -27.351
bonds (distance) P-C4' energy: -28.918
flat angles C4'-P-C4' energy: -28.898
flat angles P-C4'-P energy: -19.666
tors. eta vs tors. theta energy: -44.588
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 437
Temperature: 1.050000
Total energy: -526.457700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.457700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.613357 (E_RNA)
where:
Base-Base interactions energy: -379.206
where: short stacking energy: -152.982
Base-Backbone interact. energy: -1.331
local terms energy: -146.076239
where:
bonds (distance) C4'-P energy: -20.830
bonds (distance) P-C4' energy: -26.525
flat angles C4'-P-C4' energy: -29.544
flat angles P-C4'-P energy: -23.639
tors. eta vs tors. theta energy: -45.538
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 437
Temperature: 1.100000
Total energy: -527.817327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.817327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.998589 (E_RNA)
where:
Base-Base interactions energy: -383.843
where: short stacking energy: -146.218
Base-Backbone interact. energy: 0.271
local terms energy: -144.426937
where:
bonds (distance) C4'-P energy: -14.777
bonds (distance) P-C4' energy: -32.437
flat angles C4'-P-C4' energy: -30.252
flat angles P-C4'-P energy: -18.953
tors. eta vs tors. theta energy: -48.009
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 437
Temperature: 1.150000
Total energy: -511.031123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.031123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.664205 (E_RNA)
where:
Base-Base interactions energy: -371.267
where: short stacking energy: -147.484
Base-Backbone interact. energy: -0.004
local terms energy: -140.392540
where:
bonds (distance) C4'-P energy: -15.534
bonds (distance) P-C4' energy: -24.482
flat angles C4'-P-C4' energy: -33.993
flat angles P-C4'-P energy: -23.993
tors. eta vs tors. theta energy: -42.391
Dist. restrs. and SS energy: 0.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 437
Temperature: 1.200000
Total energy: -506.101393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.101393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.538544 (E_RNA)
where:
Base-Base interactions energy: -361.696
where: short stacking energy: -140.223
Base-Backbone interact. energy: -0.285
local terms energy: -144.557400
where:
bonds (distance) C4'-P energy: -18.878
bonds (distance) P-C4' energy: -24.607
flat angles C4'-P-C4' energy: -33.555
flat angles P-C4'-P energy: -20.471
tors. eta vs tors. theta energy: -47.046
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: 3
=====================================
Write number: 437
Temperature: 1.250000
Total energy: -458.203457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.203457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.640042 (E_RNA)
where:
Base-Base interactions energy: -328.364
where: short stacking energy: -121.197
Base-Backbone interact. energy: -0.006
local terms energy: -131.068185
where:
bonds (distance) C4'-P energy: -26.938
bonds (distance) P-C4' energy: -25.148
flat angles C4'-P-C4' energy: -26.098
flat angles P-C4'-P energy: -18.573
tors. eta vs tors. theta energy: -34.312
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.799 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 437
Temperature: 1.300000
Total energy: -475.993089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.993089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.677470 (E_RNA)
where:
Base-Base interactions energy: -342.371
where: short stacking energy: -135.400
Base-Backbone interact. energy: -0.156
local terms energy: -134.150101
where:
bonds (distance) C4'-P energy: -24.381
bonds (distance) P-C4' energy: -19.408
flat angles C4'-P-C4' energy: -23.662
flat angles P-C4'-P energy: -23.272
tors. eta vs tors. theta energy: -43.426
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: 10, replica: 7
=====================================
Write number: 437
Temperature: 1.350000
Total energy: -394.299089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.299089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.073722 (E_RNA)
where:
Base-Base interactions energy: -290.120
where: short stacking energy: -110.810
Base-Backbone interact. energy: 1.796
local terms energy: -108.750377
where:
bonds (distance) C4'-P energy: -19.603
bonds (distance) P-C4' energy: -22.616
flat angles C4'-P-C4' energy: -24.178
flat angles P-C4'-P energy: -15.812
tors. eta vs tors. theta energy: -26.542
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: 1, replica: 2
=====================================
Write number: 438
Temperature: 0.900000
Total energy: -551.073665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.073665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.454601 (E_RNA)
where:
Base-Base interactions energy: -386.851
where: short stacking energy: -155.673
Base-Backbone interact. energy: -0.295
local terms energy: -164.308429
where:
bonds (distance) C4'-P energy: -28.433
bonds (distance) P-C4' energy: -27.837
flat angles C4'-P-C4' energy: -32.123
flat angles P-C4'-P energy: -25.180
tors. eta vs tors. theta energy: -50.735
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 438
Temperature: 0.950000
Total energy: -544.379817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.379817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.487473 (E_RNA)
where:
Base-Base interactions energy: -389.737
where: short stacking energy: -156.697
Base-Backbone interact. energy: -0.002
local terms energy: -154.939004
where:
bonds (distance) C4'-P energy: -24.215
bonds (distance) P-C4' energy: -24.916
flat angles C4'-P-C4' energy: -31.915
flat angles P-C4'-P energy: -25.419
tors. eta vs tors. theta energy: -48.473
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 438
Temperature: 1.000000
Total energy: -526.211721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.211721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.031849 (E_RNA)
where:
Base-Base interactions energy: -373.220
where: short stacking energy: -149.710
Base-Backbone interact. energy: -0.053
local terms energy: -153.758764
where:
bonds (distance) C4'-P energy: -26.231
bonds (distance) P-C4' energy: -27.956
flat angles C4'-P-C4' energy: -28.719
flat angles P-C4'-P energy: -23.026
tors. eta vs tors. theta energy: -47.826
Dist. restrs. and SS energy: 0.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 438
Temperature: 1.050000
Total energy: -519.459751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.459751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.713155 (E_RNA)
where:
Base-Base interactions energy: -382.919
where: short stacking energy: -142.364
Base-Backbone interact. energy: -0.632
local terms energy: -137.070456
where:
bonds (distance) C4'-P energy: -21.929
bonds (distance) P-C4' energy: -29.240
flat angles C4'-P-C4' energy: -24.408
flat angles P-C4'-P energy: -21.761
tors. eta vs tors. theta energy: -39.732
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 438
Temperature: 1.100000
Total energy: -511.580359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.580359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.762983 (E_RNA)
where:
Base-Base interactions energy: -366.439
where: short stacking energy: -138.711
Base-Backbone interact. energy: 0.092
local terms energy: -145.416121
where:
bonds (distance) C4'-P energy: -25.300
bonds (distance) P-C4' energy: -27.975
flat angles C4'-P-C4' energy: -25.948
flat angles P-C4'-P energy: -23.972
tors. eta vs tors. theta energy: -42.221
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 438
Temperature: 1.150000
Total energy: -509.542358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.542358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.042046 (E_RNA)
where:
Base-Base interactions energy: -359.225
where: short stacking energy: -148.094
Base-Backbone interact. energy: -0.004
local terms energy: -150.812537
where:
bonds (distance) C4'-P energy: -23.742
bonds (distance) P-C4' energy: -28.835
flat angles C4'-P-C4' energy: -30.408
flat angles P-C4'-P energy: -20.884
tors. eta vs tors. theta energy: -46.943
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: 4
=====================================
Write number: 438
Temperature: 1.200000
Total energy: -493.972079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.972079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.739115 (E_RNA)
where:
Base-Base interactions energy: -348.529
where: short stacking energy: -131.412
Base-Backbone interact. energy: 1.240
local terms energy: -147.449927
where:
bonds (distance) C4'-P energy: -28.414
bonds (distance) P-C4' energy: -26.287
flat angles C4'-P-C4' energy: -31.495
flat angles P-C4'-P energy: -17.091
tors. eta vs tors. theta energy: -44.163
Dist. restrs. and SS energy: 0.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 438
Temperature: 1.250000
Total energy: -458.635494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.635494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.050753 (E_RNA)
where:
Base-Base interactions energy: -338.292
where: short stacking energy: -122.932
Base-Backbone interact. energy: -0.326
local terms energy: -122.587478
where:
bonds (distance) C4'-P energy: -13.072
bonds (distance) P-C4' energy: -21.964
flat angles C4'-P-C4' energy: -26.233
flat angles P-C4'-P energy: -19.229
tors. eta vs tors. theta energy: -42.089
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.155 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 438
Temperature: 1.300000
Total energy: -474.103106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.103106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.553147 (E_RNA)
where:
Base-Base interactions energy: -351.764
where: short stacking energy: -133.504
Base-Backbone interact. energy: -0.002
local terms energy: -122.787815
where:
bonds (distance) C4'-P energy: -22.816
bonds (distance) P-C4' energy: -10.109
flat angles C4'-P-C4' energy: -30.061
flat angles P-C4'-P energy: -16.856
tors. eta vs tors. theta energy: -42.946
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: 10, replica: 7
=====================================
Write number: 438
Temperature: 1.350000
Total energy: -437.521817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.521817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.101799 (E_RNA)
where:
Base-Base interactions energy: -311.321
where: short stacking energy: -109.932
Base-Backbone interact. energy: -0.050
local terms energy: -128.562483
where:
bonds (distance) C4'-P energy: -19.718
bonds (distance) P-C4' energy: -28.961
flat angles C4'-P-C4' energy: -28.696
flat angles P-C4'-P energy: -18.394
tors. eta vs tors. theta energy: -32.792
Dist. restrs. and SS energy: 0.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.832 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 439
Temperature: 0.900000
Total energy: -554.836890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.836890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.368305 (E_RNA)
where:
Base-Base interactions energy: -392.043
where: short stacking energy: -159.638
Base-Backbone interact. energy: -0.280
local terms energy: -163.045247
where:
bonds (distance) C4'-P energy: -25.964
bonds (distance) P-C4' energy: -26.721
flat angles C4'-P-C4' energy: -32.771
flat angles P-C4'-P energy: -25.191
tors. eta vs tors. theta energy: -52.399
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 439
Temperature: 0.950000
Total energy: -522.887994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.887994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.027024 (E_RNA)
where:
Base-Base interactions energy: -381.314
where: short stacking energy: -140.738
Base-Backbone interact. energy: -0.013
local terms energy: -142.699720
where:
bonds (distance) C4'-P energy: -20.310
bonds (distance) P-C4' energy: -27.253
flat angles C4'-P-C4' energy: -28.844
flat angles P-C4'-P energy: -20.463
tors. eta vs tors. theta energy: -45.831
Dist. restrs. and SS energy: 1.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 439
Temperature: 1.000000
Total energy: -532.468906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.468906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.983086 (E_RNA)
where:
Base-Base interactions energy: -377.749
where: short stacking energy: -145.472
Base-Backbone interact. energy: -0.006
local terms energy: -155.228552
where:
bonds (distance) C4'-P energy: -23.846
bonds (distance) P-C4' energy: -32.627
flat angles C4'-P-C4' energy: -32.005
flat angles P-C4'-P energy: -19.588
tors. eta vs tors. theta energy: -47.163
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 439
Temperature: 1.050000
Total energy: -529.056274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.056274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.399255 (E_RNA)
where:
Base-Base interactions energy: -375.253
where: short stacking energy: -143.811
Base-Backbone interact. energy: -0.000
local terms energy: -154.146142
where:
bonds (distance) C4'-P energy: -21.603
bonds (distance) P-C4' energy: -28.136
flat angles C4'-P-C4' energy: -30.904
flat angles P-C4'-P energy: -21.808
tors. eta vs tors. theta energy: -51.696
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 439
Temperature: 1.100000
Total energy: -503.011918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.011918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.247752 (E_RNA)
where:
Base-Base interactions energy: -362.266
where: short stacking energy: -137.953
Base-Backbone interact. energy: 0.657
local terms energy: -142.196868
where:
bonds (distance) C4'-P energy: -24.294
bonds (distance) P-C4' energy: -25.075
flat angles C4'-P-C4' energy: -29.584
flat angles P-C4'-P energy: -20.155
tors. eta vs tors. theta energy: -43.090
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 439
Temperature: 1.150000
Total energy: -506.484288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.484288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.899353 (E_RNA)
where:
Base-Base interactions energy: -371.225
where: short stacking energy: -140.983
Base-Backbone interact. energy: -0.293
local terms energy: -135.381461
where:
bonds (distance) C4'-P energy: -17.208
bonds (distance) P-C4' energy: -22.387
flat angles C4'-P-C4' energy: -30.655
flat angles P-C4'-P energy: -18.553
tors. eta vs tors. theta energy: -46.578
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 439
Temperature: 1.200000
Total energy: -500.475048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.475048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.762965 (E_RNA)
where:
Base-Base interactions energy: -359.446
where: short stacking energy: -138.144
Base-Backbone interact. energy: -0.339
local terms energy: -140.977283
where:
bonds (distance) C4'-P energy: -17.509
bonds (distance) P-C4' energy: -32.923
flat angles C4'-P-C4' energy: -27.081
flat angles P-C4'-P energy: -17.168
tors. eta vs tors. theta energy: -46.296
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: 10
=====================================
Write number: 439
Temperature: 1.250000
Total energy: -487.900759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.900759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.275133 (E_RNA)
where:
Base-Base interactions energy: -352.693
where: short stacking energy: -136.783
Base-Backbone interact. energy: -0.317
local terms energy: -135.265175
where:
bonds (distance) C4'-P energy: -19.774
bonds (distance) P-C4' energy: -17.454
flat angles C4'-P-C4' energy: -27.280
flat angles P-C4'-P energy: -25.008
tors. eta vs tors. theta energy: -45.750
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 439
Temperature: 1.300000
Total energy: -468.958623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.958623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.226599 (E_RNA)
where:
Base-Base interactions energy: -335.534
where: short stacking energy: -131.472
Base-Backbone interact. energy: -0.016
local terms energy: -135.720917
where:
bonds (distance) C4'-P energy: -19.068
bonds (distance) P-C4' energy: -21.558
flat angles C4'-P-C4' energy: -27.745
flat angles P-C4'-P energy: -21.069
tors. eta vs tors. theta energy: -46.281
Dist. restrs. and SS energy: 1.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.044 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 439
Temperature: 1.350000
Total energy: -414.163043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.163043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.977640 (E_RNA)
where:
Base-Base interactions energy: -308.736
where: short stacking energy: -108.634
Base-Backbone interact. energy: -0.036
local terms energy: -107.205853
where:
bonds (distance) C4'-P energy: -23.689
bonds (distance) P-C4' energy: -15.531
flat angles C4'-P-C4' energy: -18.802
flat angles P-C4'-P energy: -13.773
tors. eta vs tors. theta energy: -35.411
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: 6
=====================================
Write number: 440
Temperature: 0.900000
Total energy: -539.613699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.613699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.014586 (E_RNA)
where:
Base-Base interactions energy: -380.849
where: short stacking energy: -147.986
Base-Backbone interact. energy: -0.001
local terms energy: -159.520909
where:
bonds (distance) C4'-P energy: -29.842
bonds (distance) P-C4' energy: -23.891
flat angles C4'-P-C4' energy: -32.746
flat angles P-C4'-P energy: -26.847
tors. eta vs tors. theta energy: -46.195
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 440
Temperature: 0.950000
Total energy: -538.833809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.833809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.340954 (E_RNA)
where:
Base-Base interactions energy: -378.243
where: short stacking energy: -148.317
Base-Backbone interact. energy: -0.010
local terms energy: -161.088271
where:
bonds (distance) C4'-P energy: -27.370
bonds (distance) P-C4' energy: -30.894
flat angles C4'-P-C4' energy: -34.709
flat angles P-C4'-P energy: -16.941
tors. eta vs tors. theta energy: -51.174
Dist. restrs. and SS energy: 0.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 440
Temperature: 1.000000
Total energy: -536.370040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.370040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.690337 (E_RNA)
where:
Base-Base interactions energy: -379.282
where: short stacking energy: -153.118
Base-Backbone interact. energy: -0.021
local terms energy: -157.387877
where:
bonds (distance) C4'-P energy: -23.240
bonds (distance) P-C4' energy: -29.934
flat angles C4'-P-C4' energy: -28.465
flat angles P-C4'-P energy: -24.529
tors. eta vs tors. theta energy: -51.220
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 440
Temperature: 1.050000
Total energy: -528.469497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.469497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.749452 (E_RNA)
where:
Base-Base interactions energy: -370.884
where: short stacking energy: -142.710
Base-Backbone interact. energy: -0.010
local terms energy: -158.854935
where:
bonds (distance) C4'-P energy: -24.891
bonds (distance) P-C4' energy: -28.471
flat angles C4'-P-C4' energy: -31.731
flat angles P-C4'-P energy: -24.335
tors. eta vs tors. theta energy: -49.426
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: 4
=====================================
Write number: 440
Temperature: 1.100000
Total energy: -507.758013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.758013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.499086 (E_RNA)
where:
Base-Base interactions energy: -356.292
where: short stacking energy: -139.830
Base-Backbone interact. energy: -0.263
local terms energy: -151.988860
where:
bonds (distance) C4'-P energy: -27.530
bonds (distance) P-C4' energy: -28.299
flat angles C4'-P-C4' energy: -27.031
flat angles P-C4'-P energy: -22.735
tors. eta vs tors. theta energy: -46.394
Dist. restrs. and SS energy: 0.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 440
Temperature: 1.150000
Total energy: -495.796058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.796058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.370902 (E_RNA)
where:
Base-Base interactions energy: -360.765
where: short stacking energy: -143.355
Base-Backbone interact. energy: -0.006
local terms energy: -135.728902
where:
bonds (distance) C4'-P energy: -14.636
bonds (distance) P-C4' energy: -22.554
flat angles C4'-P-C4' energy: -31.213
flat angles P-C4'-P energy: -19.618
tors. eta vs tors. theta energy: -47.707
Dist. restrs. and SS energy: 0.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 440
Temperature: 1.200000
Total energy: -484.611318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.611318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.767309 (E_RNA)
where:
Base-Base interactions energy: -351.289
where: short stacking energy: -136.589
Base-Backbone interact. energy: -0.005
local terms energy: -133.472778
where:
bonds (distance) C4'-P energy: -15.344
bonds (distance) P-C4' energy: -30.835
flat angles C4'-P-C4' energy: -25.931
flat angles P-C4'-P energy: -17.257
tors. eta vs tors. theta energy: -44.107
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 440
Temperature: 1.250000
Total energy: -489.811824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.811824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.910796 (E_RNA)
where:
Base-Base interactions energy: -346.581
where: short stacking energy: -138.992
Base-Backbone interact. energy: -0.011
local terms energy: -144.319036
where:
bonds (distance) C4'-P energy: -21.874
bonds (distance) P-C4' energy: -29.909
flat angles C4'-P-C4' energy: -30.430
flat angles P-C4'-P energy: -16.810
tors. eta vs tors. theta energy: -45.296
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: 9, replica: 3
=====================================
Write number: 440
Temperature: 1.300000
Total energy: -479.931613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.931613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.152461 (E_RNA)
where:
Base-Base interactions energy: -352.454
where: short stacking energy: -133.839
Base-Backbone interact. energy: -0.496
local terms energy: -130.297741
where:
bonds (distance) C4'-P energy: -18.320
bonds (distance) P-C4' energy: -22.322
flat angles C4'-P-C4' energy: -30.252
flat angles P-C4'-P energy: -17.475
tors. eta vs tors. theta energy: -41.929
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.095 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 440
Temperature: 1.350000
Total energy: -424.409929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.409929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.258732 (E_RNA)
where:
Base-Base interactions energy: -296.742
where: short stacking energy: -103.385
Base-Backbone interact. energy: -0.058
local terms energy: -128.458861
where:
bonds (distance) C4'-P energy: -27.936
bonds (distance) P-C4' energy: -21.541
flat angles C4'-P-C4' energy: -29.040
flat angles P-C4'-P energy: -18.667
tors. eta vs tors. theta energy: -31.275
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: 1, replica: 6
=====================================
Write number: 441
Temperature: 0.900000
Total energy: -554.595637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.595637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.866403 (E_RNA)
where:
Base-Base interactions energy: -392.428
where: short stacking energy: -157.322
Base-Backbone interact. energy: -0.214
local terms energy: -162.224006
where:
bonds (distance) C4'-P energy: -31.016
bonds (distance) P-C4' energy: -27.352
flat angles C4'-P-C4' energy: -28.867
flat angles P-C4'-P energy: -24.285
tors. eta vs tors. theta energy: -50.704
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 441
Temperature: 0.950000
Total energy: -533.485072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.485072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.336659 (E_RNA)
where:
Base-Base interactions energy: -378.158
where: short stacking energy: -149.947
Base-Backbone interact. energy: -0.012
local terms energy: -156.166442
where:
bonds (distance) C4'-P energy: -26.099
bonds (distance) P-C4' energy: -29.142
flat angles C4'-P-C4' energy: -30.441
flat angles P-C4'-P energy: -26.241
tors. eta vs tors. theta energy: -44.242
Dist. restrs. and SS energy: 0.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 441
Temperature: 1.000000
Total energy: -536.477259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.477259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.552788 (E_RNA)
where:
Base-Base interactions energy: -378.195
where: short stacking energy: -153.163
Base-Backbone interact. energy: -0.005
local terms energy: -158.352359
where:
bonds (distance) C4'-P energy: -27.770
bonds (distance) P-C4' energy: -24.655
flat angles C4'-P-C4' energy: -33.495
flat angles P-C4'-P energy: -26.600
tors. eta vs tors. theta energy: -45.833
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 441
Temperature: 1.050000
Total energy: -518.956156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.956156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.224378 (E_RNA)
where:
Base-Base interactions energy: -369.082
where: short stacking energy: -147.264
Base-Backbone interact. energy: -0.048
local terms energy: -150.993129
where:
bonds (distance) C4'-P energy: -23.746
bonds (distance) P-C4' energy: -27.282
flat angles C4'-P-C4' energy: -31.201
flat angles P-C4'-P energy: -22.256
tors. eta vs tors. theta energy: -46.508
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 441
Temperature: 1.100000
Total energy: -501.672531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.672531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.975277 (E_RNA)
where:
Base-Base interactions energy: -363.523
where: short stacking energy: -142.164
Base-Backbone interact. energy: -0.006
local terms energy: -138.446097
where:
bonds (distance) C4'-P energy: -20.864
bonds (distance) P-C4' energy: -24.354
flat angles C4'-P-C4' energy: -25.909
flat angles P-C4'-P energy: -20.739
tors. eta vs tors. theta energy: -46.580
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 441
Temperature: 1.150000
Total energy: -500.276257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.276257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.764694 (E_RNA)
where:
Base-Base interactions energy: -360.314
where: short stacking energy: -144.826
Base-Backbone interact. energy: -0.015
local terms energy: -142.953178
where:
bonds (distance) C4'-P energy: -24.844
bonds (distance) P-C4' energy: -21.546
flat angles C4'-P-C4' energy: -26.050
flat angles P-C4'-P energy: -23.761
tors. eta vs tors. theta energy: -46.753
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.517 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 441
Temperature: 1.200000
Total energy: -482.133420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.133420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.168127 (E_RNA)
where:
Base-Base interactions energy: -343.042
where: short stacking energy: -132.176
Base-Backbone interact. energy: -0.093
local terms energy: -140.033096
where:
bonds (distance) C4'-P energy: -25.738
bonds (distance) P-C4' energy: -29.183
flat angles C4'-P-C4' energy: -26.776
flat angles P-C4'-P energy: -18.096
tors. eta vs tors. theta energy: -40.239
Dist. restrs. and SS energy: 1.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 441
Temperature: 1.250000
Total energy: -499.287659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.287659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.894887 (E_RNA)
where:
Base-Base interactions energy: -363.163
where: short stacking energy: -139.855
Base-Backbone interact. energy: -0.045
local terms energy: -136.686961
where:
bonds (distance) C4'-P energy: -22.514
bonds (distance) P-C4' energy: -17.351
flat angles C4'-P-C4' energy: -28.243
flat angles P-C4'-P energy: -22.379
tors. eta vs tors. theta energy: -46.200
Dist. restrs. and SS energy: 0.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 441
Temperature: 1.300000
Total energy: -476.149856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.149856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.383156 (E_RNA)
where:
Base-Base interactions energy: -348.258
where: short stacking energy: -133.720
Base-Backbone interact. energy: -0.241
local terms energy: -127.884542
where:
bonds (distance) C4'-P energy: -19.573
bonds (distance) P-C4' energy: -29.612
flat angles C4'-P-C4' energy: -26.659
flat angles P-C4'-P energy: -8.236
tors. eta vs tors. theta energy: -43.804
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 441
Temperature: 1.350000
Total energy: -425.006251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.006251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.331856 (E_RNA)
where:
Base-Base interactions energy: -312.236
where: short stacking energy: -112.042
Base-Backbone interact. energy: 2.526
local terms energy: -117.621434
where:
bonds (distance) C4'-P energy: -22.740
bonds (distance) P-C4' energy: -23.871
flat angles C4'-P-C4' energy: -24.736
flat angles P-C4'-P energy: -17.703
tors. eta vs tors. theta energy: -28.571
Dist. restrs. and SS energy: 2.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 442
Temperature: 0.900000
Total energy: -555.618080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.618080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.734210 (E_RNA)
where:
Base-Base interactions energy: -392.588
where: short stacking energy: -152.695
Base-Backbone interact. energy: -0.016
local terms energy: -163.130657
where:
bonds (distance) C4'-P energy: -24.458
bonds (distance) P-C4' energy: -32.320
flat angles C4'-P-C4' energy: -33.946
flat angles P-C4'-P energy: -23.888
tors. eta vs tors. theta energy: -48.518
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 442
Temperature: 0.950000
Total energy: -544.602186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.602186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.068068 (E_RNA)
where:
Base-Base interactions energy: -377.741
where: short stacking energy: -154.450
Base-Backbone interact. energy: -0.239
local terms energy: -167.087727
where:
bonds (distance) C4'-P energy: -25.321
bonds (distance) P-C4' energy: -27.605
flat angles C4'-P-C4' energy: -35.221
flat angles P-C4'-P energy: -27.483
tors. eta vs tors. theta energy: -51.458
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: 3, replica: 8
=====================================
Write number: 442
Temperature: 1.000000
Total energy: -533.100103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.100103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.282227 (E_RNA)
where:
Base-Base interactions energy: -378.174
where: short stacking energy: -150.498
Base-Backbone interact. energy: -0.009
local terms energy: -155.100051
where:
bonds (distance) C4'-P energy: -23.354
bonds (distance) P-C4' energy: -30.690
flat angles C4'-P-C4' energy: -27.988
flat angles P-C4'-P energy: -23.334
tors. eta vs tors. theta energy: -49.735
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 442
Temperature: 1.050000
Total energy: -535.264645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.264645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.458690 (E_RNA)
where:
Base-Base interactions energy: -373.931
where: short stacking energy: -148.610
Base-Backbone interact. energy: 0.015
local terms energy: -161.732747
where:
bonds (distance) C4'-P energy: -29.932
bonds (distance) P-C4' energy: -27.940
flat angles C4'-P-C4' energy: -29.852
flat angles P-C4'-P energy: -25.188
tors. eta vs tors. theta energy: -48.821
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 442
Temperature: 1.100000
Total energy: -513.362904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.362904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.219573 (E_RNA)
where:
Base-Base interactions energy: -361.655
where: short stacking energy: -132.592
Base-Backbone interact. energy: -0.004
local terms energy: -153.421898
where:
bonds (distance) C4'-P energy: -29.749
bonds (distance) P-C4' energy: -28.973
flat angles C4'-P-C4' energy: -29.363
flat angles P-C4'-P energy: -19.057
tors. eta vs tors. theta energy: -46.280
Dist. restrs. and SS energy: 0.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.862 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 442
Temperature: 1.150000
Total energy: -506.915107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.915107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.345396 (E_RNA)
where:
Base-Base interactions energy: -368.940
where: short stacking energy: -143.820
Base-Backbone interact. energy: -0.247
local terms energy: -138.375289
where:
bonds (distance) C4'-P energy: -20.313
bonds (distance) P-C4' energy: -26.009
flat angles C4'-P-C4' energy: -26.066
flat angles P-C4'-P energy: -20.988
tors. eta vs tors. theta energy: -44.999
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 442
Temperature: 1.200000
Total energy: -503.376263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.376263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.915538 (E_RNA)
where:
Base-Base interactions energy: -352.522
where: short stacking energy: -147.042
Base-Backbone interact. energy: -0.002
local terms energy: -151.391416
where:
bonds (distance) C4'-P energy: -29.580
bonds (distance) P-C4' energy: -27.324
flat angles C4'-P-C4' energy: -28.015
flat angles P-C4'-P energy: -19.911
tors. eta vs tors. theta energy: -46.561
Dist. restrs. and SS energy: 0.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 442
Temperature: 1.250000
Total energy: -488.727273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.727273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.404653 (E_RNA)
where:
Base-Base interactions energy: -349.369
where: short stacking energy: -128.312
Base-Backbone interact. energy: 0.098
local terms energy: -141.133033
where:
bonds (distance) C4'-P energy: -24.477
bonds (distance) P-C4' energy: -27.167
flat angles C4'-P-C4' energy: -27.286
flat angles P-C4'-P energy: -19.397
tors. eta vs tors. theta energy: -42.806
Dist. restrs. and SS energy: 1.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 442
Temperature: 1.300000
Total energy: -486.367855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.367855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.886397 (E_RNA)
where:
Base-Base interactions energy: -343.314
where: short stacking energy: -134.873
Base-Backbone interact. energy: -0.233
local terms energy: -144.010570
where:
bonds (distance) C4'-P energy: -23.457
bonds (distance) P-C4' energy: -24.335
flat angles C4'-P-C4' energy: -31.393
flat angles P-C4'-P energy: -20.122
tors. eta vs tors. theta energy: -44.702
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 442
Temperature: 1.350000
Total energy: -418.401220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.401220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.063714 (E_RNA)
where:
Base-Base interactions energy: -311.256
where: short stacking energy: -112.607
Base-Backbone interact. energy: 2.398
local terms energy: -113.205788
where:
bonds (distance) C4'-P energy: -17.885
bonds (distance) P-C4' energy: -19.606
flat angles C4'-P-C4' energy: -26.459
flat angles P-C4'-P energy: -17.356
tors. eta vs tors. theta energy: -31.900
Dist. restrs. and SS energy: 3.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 443
Temperature: 0.900000
Total energy: -556.498155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.498155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.713074 (E_RNA)
where:
Base-Base interactions energy: -390.328
where: short stacking energy: -156.530
Base-Backbone interact. energy: -0.004
local terms energy: -166.380941
where:
bonds (distance) C4'-P energy: -27.228
bonds (distance) P-C4' energy: -28.730
flat angles C4'-P-C4' energy: -34.383
flat angles P-C4'-P energy: -25.313
tors. eta vs tors. theta energy: -50.728
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 443
Temperature: 0.950000
Total energy: -546.773546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.773546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.889238 (E_RNA)
where:
Base-Base interactions energy: -376.321
where: short stacking energy: -148.953
Base-Backbone interact. energy: -0.001
local terms energy: -170.566727
where:
bonds (distance) C4'-P energy: -29.452
bonds (distance) P-C4' energy: -33.510
flat angles C4'-P-C4' energy: -31.105
flat angles P-C4'-P energy: -25.111
tors. eta vs tors. theta energy: -51.390
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 443
Temperature: 1.000000
Total energy: -531.662569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.662569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.208484 (E_RNA)
where:
Base-Base interactions energy: -374.609
where: short stacking energy: -148.430
Base-Backbone interact. energy: -0.072
local terms energy: -157.527824
where:
bonds (distance) C4'-P energy: -28.069
bonds (distance) P-C4' energy: -25.929
flat angles C4'-P-C4' energy: -34.106
flat angles P-C4'-P energy: -24.562
tors. eta vs tors. theta energy: -44.862
Dist. restrs. and SS energy: 0.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 443
Temperature: 1.050000
Total energy: -525.598586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.598586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.902090 (E_RNA)
where:
Base-Base interactions energy: -358.874
where: short stacking energy: -141.827
Base-Backbone interact. energy: -0.166
local terms energy: -166.862250
where:
bonds (distance) C4'-P energy: -30.457
bonds (distance) P-C4' energy: -32.883
flat angles C4'-P-C4' energy: -32.205
flat angles P-C4'-P energy: -23.674
tors. eta vs tors. theta energy: -47.643
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 443
Temperature: 1.100000
Total energy: -511.421638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.421638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.022091 (E_RNA)
where:
Base-Base interactions energy: -368.236
where: short stacking energy: -147.837
Base-Backbone interact. energy: -0.179
local terms energy: -143.607206
where:
bonds (distance) C4'-P energy: -24.600
bonds (distance) P-C4' energy: -28.976
flat angles C4'-P-C4' energy: -25.437
flat angles P-C4'-P energy: -17.826
tors. eta vs tors. theta energy: -46.768
Dist. restrs. and SS energy: 0.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 443
Temperature: 1.150000
Total energy: -506.515271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.515271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.685846 (E_RNA)
where:
Base-Base interactions energy: -363.528
where: short stacking energy: -143.535
Base-Backbone interact. energy: -0.002
local terms energy: -144.199733
where:
bonds (distance) C4'-P energy: -18.924
bonds (distance) P-C4' energy: -25.773
flat angles C4'-P-C4' energy: -30.912
flat angles P-C4'-P energy: -22.946
tors. eta vs tors. theta energy: -45.644
Dist. restrs. and SS energy: 1.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 443
Temperature: 1.200000
Total energy: -497.518486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.518486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.988120 (E_RNA)
where:
Base-Base interactions energy: -355.187
where: short stacking energy: -141.457
Base-Backbone interact. energy: -0.556
local terms energy: -142.244834
where:
bonds (distance) C4'-P energy: -24.151
bonds (distance) P-C4' energy: -23.994
flat angles C4'-P-C4' energy: -33.366
flat angles P-C4'-P energy: -16.867
tors. eta vs tors. theta energy: -43.867
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: 8, replica: 3
=====================================
Write number: 443
Temperature: 1.250000
Total energy: -486.802464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.802464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.985566 (E_RNA)
where:
Base-Base interactions energy: -353.665
where: short stacking energy: -130.186
Base-Backbone interact. energy: -0.016
local terms energy: -133.304442
where:
bonds (distance) C4'-P energy: -20.458
bonds (distance) P-C4' energy: -16.074
flat angles C4'-P-C4' energy: -30.071
flat angles P-C4'-P energy: -22.151
tors. eta vs tors. theta energy: -44.551
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 443
Temperature: 1.300000
Total energy: -482.017857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.017857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.796155 (E_RNA)
where:
Base-Base interactions energy: -341.897
where: short stacking energy: -132.941
Base-Backbone interact. energy: -0.006
local terms energy: -140.893149
where:
bonds (distance) C4'-P energy: -20.959
bonds (distance) P-C4' energy: -21.915
flat angles C4'-P-C4' energy: -32.341
flat angles P-C4'-P energy: -20.412
tors. eta vs tors. theta energy: -45.267
Dist. restrs. and SS energy: 0.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 443
Temperature: 1.350000
Total energy: -402.445536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.445536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.721293 (E_RNA)
where:
Base-Base interactions energy: -287.243
where: short stacking energy: -109.900
Base-Backbone interact. energy: 0.409
local terms energy: -117.886901
where:
bonds (distance) C4'-P energy: -25.595
bonds (distance) P-C4' energy: -21.555
flat angles C4'-P-C4' energy: -25.542
flat angles P-C4'-P energy: -11.797
tors. eta vs tors. theta energy: -33.398
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: 1, replica: 8
=====================================
Write number: 444
Temperature: 0.900000
Total energy: -551.465497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.465497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.867165 (E_RNA)
where:
Base-Base interactions energy: -386.175
where: short stacking energy: -157.333
Base-Backbone interact. energy: -0.004
local terms energy: -165.688705
where:
bonds (distance) C4'-P energy: -26.699
bonds (distance) P-C4' energy: -27.251
flat angles C4'-P-C4' energy: -33.111
flat angles P-C4'-P energy: -27.758
tors. eta vs tors. theta energy: -50.869
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 444
Temperature: 0.950000
Total energy: -541.811286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.811286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.954056 (E_RNA)
where:
Base-Base interactions energy: -386.871
where: short stacking energy: -148.650
Base-Backbone interact. energy: -0.001
local terms energy: -155.081762
where:
bonds (distance) C4'-P energy: -23.373
bonds (distance) P-C4' energy: -25.444
flat angles C4'-P-C4' energy: -32.801
flat angles P-C4'-P energy: -25.540
tors. eta vs tors. theta energy: -47.923
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 444
Temperature: 1.000000
Total energy: -531.921604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.921604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.102507 (E_RNA)
where:
Base-Base interactions energy: -383.031
where: short stacking energy: -151.611
Base-Backbone interact. energy: -0.002
local terms energy: -149.069375
where:
bonds (distance) C4'-P energy: -21.752
bonds (distance) P-C4' energy: -31.013
flat angles C4'-P-C4' energy: -30.237
flat angles P-C4'-P energy: -16.578
tors. eta vs tors. theta energy: -49.490
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 444
Temperature: 1.050000
Total energy: -519.176558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.176558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.449659 (E_RNA)
where:
Base-Base interactions energy: -366.406
where: short stacking energy: -150.273
Base-Backbone interact. energy: -0.803
local terms energy: -153.102776
where:
bonds (distance) C4'-P energy: -26.359
bonds (distance) P-C4' energy: -28.449
flat angles C4'-P-C4' energy: -27.720
flat angles P-C4'-P energy: -24.985
tors. eta vs tors. theta energy: -45.589
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.862 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 444
Temperature: 1.100000
Total energy: -517.412351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.412351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.620807 (E_RNA)
where:
Base-Base interactions energy: -366.093
where: short stacking energy: -141.080
Base-Backbone interact. energy: -0.138
local terms energy: -152.112459
where:
bonds (distance) C4'-P energy: -27.328
bonds (distance) P-C4' energy: -29.044
flat angles C4'-P-C4' energy: -30.407
flat angles P-C4'-P energy: -20.687
tors. eta vs tors. theta energy: -44.647
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 444
Temperature: 1.150000
Total energy: -516.005364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.005364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.178656 (E_RNA)
where:
Base-Base interactions energy: -363.817
where: short stacking energy: -145.265
Base-Backbone interact. energy: -0.607
local terms energy: -151.754696
where:
bonds (distance) C4'-P energy: -25.651
bonds (distance) P-C4' energy: -24.603
flat angles C4'-P-C4' energy: -29.718
flat angles P-C4'-P energy: -23.054
tors. eta vs tors. theta energy: -48.728
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 444
Temperature: 1.200000
Total energy: -501.781865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.781865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.562456 (E_RNA)
where:
Base-Base interactions energy: -353.340
where: short stacking energy: -134.288
Base-Backbone interact. energy: -0.003
local terms energy: -149.219192
where:
bonds (distance) C4'-P energy: -21.470
bonds (distance) P-C4' energy: -30.434
flat angles C4'-P-C4' energy: -27.627
flat angles P-C4'-P energy: -23.826
tors. eta vs tors. theta energy: -45.862
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: 5
=====================================
Write number: 444
Temperature: 1.250000
Total energy: -487.925456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.925456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.583243 (E_RNA)
where:
Base-Base interactions energy: -346.758
where: short stacking energy: -129.991
Base-Backbone interact. energy: -0.274
local terms energy: -143.278846
where:
bonds (distance) C4'-P energy: -20.515
bonds (distance) P-C4' energy: -29.914
flat angles C4'-P-C4' energy: -32.137
flat angles P-C4'-P energy: -18.155
tors. eta vs tors. theta energy: -42.558
Dist. restrs. and SS energy: 0.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.728 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 444
Temperature: 1.300000
Total energy: -490.967734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.967734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.576893 (E_RNA)
where:
Base-Base interactions energy: -357.263
where: short stacking energy: -135.713
Base-Backbone interact. energy: -0.012
local terms energy: -134.301885
where:
bonds (distance) C4'-P energy: -20.698
bonds (distance) P-C4' energy: -24.277
flat angles C4'-P-C4' energy: -28.087
flat angles P-C4'-P energy: -17.089
tors. eta vs tors. theta energy: -44.152
Dist. restrs. and SS energy: 0.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 444
Temperature: 1.350000
Total energy: -429.441690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.441690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.679216 (E_RNA)
where:
Base-Base interactions energy: -299.365
where: short stacking energy: -115.344
Base-Backbone interact. energy: -0.181
local terms energy: -134.133419
where:
bonds (distance) C4'-P energy: -20.087
bonds (distance) P-C4' energy: -30.704
flat angles C4'-P-C4' energy: -32.257
flat angles P-C4'-P energy: -17.277
tors. eta vs tors. theta energy: -33.807
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: 8
=====================================
Write number: 445
Temperature: 0.900000
Total energy: -540.543556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.543556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.160703 (E_RNA)
where:
Base-Base interactions energy: -388.694
where: short stacking energy: -149.862
Base-Backbone interact. energy: -0.218
local terms energy: -152.248880
where:
bonds (distance) C4'-P energy: -20.315
bonds (distance) P-C4' energy: -31.210
flat angles C4'-P-C4' energy: -30.403
flat angles P-C4'-P energy: -22.685
tors. eta vs tors. theta energy: -47.636
Dist. restrs. and SS energy: 0.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 445
Temperature: 0.950000
Total energy: -545.434592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.434592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.743920 (E_RNA)
where:
Base-Base interactions energy: -386.835
where: short stacking energy: -157.758
Base-Backbone interact. energy: -0.066
local terms energy: -159.492228
where:
bonds (distance) C4'-P energy: -28.929
bonds (distance) P-C4' energy: -28.975
flat angles C4'-P-C4' energy: -27.039
flat angles P-C4'-P energy: -24.573
tors. eta vs tors. theta energy: -49.976
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 445
Temperature: 1.000000
Total energy: -527.251971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.251971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.368446 (E_RNA)
where:
Base-Base interactions energy: -371.393
where: short stacking energy: -143.846
Base-Backbone interact. energy: 0.330
local terms energy: -156.304744
where:
bonds (distance) C4'-P energy: -20.290
bonds (distance) P-C4' energy: -32.729
flat angles C4'-P-C4' energy: -32.372
flat angles P-C4'-P energy: -24.656
tors. eta vs tors. theta energy: -46.257
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 445
Temperature: 1.050000
Total energy: -532.534888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.534888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.576403 (E_RNA)
where:
Base-Base interactions energy: -383.940
where: short stacking energy: -154.665
Base-Backbone interact. energy: -0.004
local terms energy: -148.632884
where:
bonds (distance) C4'-P energy: -24.385
bonds (distance) P-C4' energy: -28.321
flat angles C4'-P-C4' energy: -24.155
flat angles P-C4'-P energy: -24.111
tors. eta vs tors. theta energy: -47.660
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 445
Temperature: 1.100000
Total energy: -505.122661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.122661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.474188 (E_RNA)
where:
Base-Base interactions energy: -357.451
where: short stacking energy: -137.884
Base-Backbone interact. energy: -0.001
local terms energy: -149.093035
where:
bonds (distance) C4'-P energy: -24.032
bonds (distance) P-C4' energy: -29.472
flat angles C4'-P-C4' energy: -29.317
flat angles P-C4'-P energy: -22.691
tors. eta vs tors. theta energy: -43.582
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.071 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 445
Temperature: 1.150000
Total energy: -497.800181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.800181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.906649 (E_RNA)
where:
Base-Base interactions energy: -356.210
where: short stacking energy: -133.664
Base-Backbone interact. energy: -0.008
local terms energy: -141.688029
where:
bonds (distance) C4'-P energy: -24.770
bonds (distance) P-C4' energy: -31.538
flat angles C4'-P-C4' energy: -25.031
flat angles P-C4'-P energy: -16.765
tors. eta vs tors. theta energy: -43.585
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 445
Temperature: 1.200000
Total energy: -520.926989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.926989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.635745 (E_RNA)
where:
Base-Base interactions energy: -370.105
where: short stacking energy: -145.489
Base-Backbone interact. energy: -0.010
local terms energy: -151.521131
where:
bonds (distance) C4'-P energy: -27.823
bonds (distance) P-C4' energy: -26.088
flat angles C4'-P-C4' energy: -28.521
flat angles P-C4'-P energy: -23.494
tors. eta vs tors. theta energy: -45.596
Dist. restrs. and SS energy: 0.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 445
Temperature: 1.250000
Total energy: -488.625608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.625608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.217904 (E_RNA)
where:
Base-Base interactions energy: -354.908
where: short stacking energy: -131.784
Base-Backbone interact. energy: 3.074
local terms energy: -139.081421
where:
bonds (distance) C4'-P energy: -25.374
bonds (distance) P-C4' energy: -20.980
flat angles C4'-P-C4' energy: -26.503
flat angles P-C4'-P energy: -23.136
tors. eta vs tors. theta energy: -43.088
Dist. restrs. and SS energy: 0.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.698 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 445
Temperature: 1.300000
Total energy: -479.278073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.278073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.576480 (E_RNA)
where:
Base-Base interactions energy: -345.454
where: short stacking energy: -127.015
Base-Backbone interact. energy: -0.001
local terms energy: -135.988574
where:
bonds (distance) C4'-P energy: -25.068
bonds (distance) P-C4' energy: -19.032
flat angles C4'-P-C4' energy: -28.068
flat angles P-C4'-P energy: -19.384
tors. eta vs tors. theta energy: -44.437
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.867 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 445
Temperature: 1.350000
Total energy: -398.523474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.523474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.337753 (E_RNA)
where:
Base-Base interactions energy: -297.482
where: short stacking energy: -107.331
Base-Backbone interact. energy: 0.080
local terms energy: -106.935807
where:
bonds (distance) C4'-P energy: -23.710
bonds (distance) P-C4' energy: -18.463
flat angles C4'-P-C4' energy: -18.235
flat angles P-C4'-P energy: -13.974
tors. eta vs tors. theta energy: -32.554
Dist. restrs. and SS energy: 5.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 446
Temperature: 0.900000
Total energy: -544.136447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.136447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.426154 (E_RNA)
where:
Base-Base interactions energy: -380.653
where: short stacking energy: -154.818
Base-Backbone interact. energy: -0.001
local terms energy: -163.771792
where:
bonds (distance) C4'-P energy: -26.889
bonds (distance) P-C4' energy: -33.190
flat angles C4'-P-C4' energy: -31.130
flat angles P-C4'-P energy: -25.407
tors. eta vs tors. theta energy: -47.155
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 446
Temperature: 0.950000
Total energy: -537.859777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.859777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.173540 (E_RNA)
where:
Base-Base interactions energy: -389.313
where: short stacking energy: -151.498
Base-Backbone interact. energy: -0.057
local terms energy: -148.996564
where:
bonds (distance) C4'-P energy: -28.398
bonds (distance) P-C4' energy: -25.728
flat angles C4'-P-C4' energy: -27.058
flat angles P-C4'-P energy: -19.094
tors. eta vs tors. theta energy: -48.718
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 446
Temperature: 1.000000
Total energy: -533.924881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.924881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.331490 (E_RNA)
where:
Base-Base interactions energy: -377.402
where: short stacking energy: -144.910
Base-Backbone interact. energy: -0.001
local terms energy: -156.928229
where:
bonds (distance) C4'-P energy: -23.146
bonds (distance) P-C4' energy: -31.558
flat angles C4'-P-C4' energy: -29.559
flat angles P-C4'-P energy: -22.997
tors. eta vs tors. theta energy: -49.668
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: 4, replica: 2
=====================================
Write number: 446
Temperature: 1.050000
Total energy: -509.253967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.253967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.437804 (E_RNA)
where:
Base-Base interactions energy: -368.250
where: short stacking energy: -138.586
Base-Backbone interact. energy: -0.006
local terms energy: -141.181836
where:
bonds (distance) C4'-P energy: -22.621
bonds (distance) P-C4' energy: -21.519
flat angles C4'-P-C4' energy: -29.601
flat angles P-C4'-P energy: -21.826
tors. eta vs tors. theta energy: -45.615
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 446
Temperature: 1.100000
Total energy: -515.029445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.029445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.890944 (E_RNA)
where:
Base-Base interactions energy: -366.406
where: short stacking energy: -141.925
Base-Backbone interact. energy: -0.012
local terms energy: -149.473265
where:
bonds (distance) C4'-P energy: -32.213
bonds (distance) P-C4' energy: -24.656
flat angles C4'-P-C4' energy: -29.266
flat angles P-C4'-P energy: -21.130
tors. eta vs tors. theta energy: -42.208
Dist. restrs. and SS energy: 0.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 446
Temperature: 1.150000
Total energy: -505.194749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.194749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.416299 (E_RNA)
where:
Base-Base interactions energy: -365.093
where: short stacking energy: -141.347
Base-Backbone interact. energy: -0.004
local terms energy: -140.319555
where:
bonds (distance) C4'-P energy: -27.373
bonds (distance) P-C4' energy: -22.100
flat angles C4'-P-C4' energy: -30.497
flat angles P-C4'-P energy: -14.219
tors. eta vs tors. theta energy: -46.130
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 446
Temperature: 1.200000
Total energy: -498.937591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.937591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.611272 (E_RNA)
where:
Base-Base interactions energy: -365.243
where: short stacking energy: -144.492
Base-Backbone interact. energy: -0.020
local terms energy: -134.348132
where:
bonds (distance) C4'-P energy: -25.994
bonds (distance) P-C4' energy: -24.957
flat angles C4'-P-C4' energy: -28.253
flat angles P-C4'-P energy: -11.588
tors. eta vs tors. theta energy: -43.556
Dist. restrs. and SS energy: 0.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 446
Temperature: 1.250000
Total energy: -499.617100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.617100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.706550 (E_RNA)
where:
Base-Base interactions energy: -357.881
where: short stacking energy: -141.076
Base-Backbone interact. energy: -0.030
local terms energy: -141.794707
where:
bonds (distance) C4'-P energy: -23.971
bonds (distance) P-C4' energy: -15.177
flat angles C4'-P-C4' energy: -32.413
flat angles P-C4'-P energy: -22.103
tors. eta vs tors. theta energy: -48.130
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 446
Temperature: 1.300000
Total energy: -487.351435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.351435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.655454 (E_RNA)
where:
Base-Base interactions energy: -350.058
where: short stacking energy: -133.090
Base-Backbone interact. energy: -0.010
local terms energy: -137.587902
where:
bonds (distance) C4'-P energy: -21.530
bonds (distance) P-C4' energy: -27.673
flat angles C4'-P-C4' energy: -24.607
flat angles P-C4'-P energy: -19.159
tors. eta vs tors. theta energy: -44.619
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 446
Temperature: 1.350000
Total energy: -413.483507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.483507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.722936 (E_RNA)
where:
Base-Base interactions energy: -282.231
where: short stacking energy: -108.889
Base-Backbone interact. energy: 0.244
local terms energy: -134.735678
where:
bonds (distance) C4'-P energy: -26.900
bonds (distance) P-C4' energy: -27.076
flat angles C4'-P-C4' energy: -24.121
flat angles P-C4'-P energy: -24.548
tors. eta vs tors. theta energy: -32.091
Dist. restrs. and SS energy: 3.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 447
Temperature: 0.900000
Total energy: -552.616010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.616010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.864612 (E_RNA)
where:
Base-Base interactions energy: -398.892
where: short stacking energy: -159.770
Base-Backbone interact. energy: -0.000
local terms energy: -153.972688
where:
bonds (distance) C4'-P energy: -23.731
bonds (distance) P-C4' energy: -30.230
flat angles C4'-P-C4' energy: -31.337
flat angles P-C4'-P energy: -23.100
tors. eta vs tors. theta energy: -45.575
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 447
Temperature: 0.950000
Total energy: -546.545730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.545730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.740354 (E_RNA)
where:
Base-Base interactions energy: -386.265
where: short stacking energy: -149.336
Base-Backbone interact. energy: -0.288
local terms energy: -160.186761
where:
bonds (distance) C4'-P energy: -24.415
bonds (distance) P-C4' energy: -31.433
flat angles C4'-P-C4' energy: -33.007
flat angles P-C4'-P energy: -21.260
tors. eta vs tors. theta energy: -50.071
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: 3, replica: 9
=====================================
Write number: 447
Temperature: 1.000000
Total energy: -536.679339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.679339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.367596 (E_RNA)
where:
Base-Base interactions energy: -383.354
where: short stacking energy: -150.704
Base-Backbone interact. energy: -0.124
local terms energy: -153.889721
where:
bonds (distance) C4'-P energy: -21.998
bonds (distance) P-C4' energy: -28.389
flat angles C4'-P-C4' energy: -30.775
flat angles P-C4'-P energy: -24.854
tors. eta vs tors. theta energy: -47.874
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: 4, replica: 6
=====================================
Write number: 447
Temperature: 1.050000
Total energy: -516.585073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.585073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.951309 (E_RNA)
where:
Base-Base interactions energy: -368.171
where: short stacking energy: -143.076
Base-Backbone interact. energy: -0.001
local terms energy: -151.142491
where:
bonds (distance) C4'-P energy: -22.215
bonds (distance) P-C4' energy: -27.216
flat angles C4'-P-C4' energy: -30.106
flat angles P-C4'-P energy: -25.096
tors. eta vs tors. theta energy: -46.511
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.363 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 447
Temperature: 1.100000
Total energy: -514.240431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.240431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.625151 (E_RNA)
where:
Base-Base interactions energy: -363.425
where: short stacking energy: -136.643
Base-Backbone interact. energy: -0.054
local terms energy: -151.146143
where:
bonds (distance) C4'-P energy: -28.535
bonds (distance) P-C4' energy: -26.403
flat angles C4'-P-C4' energy: -29.502
flat angles P-C4'-P energy: -18.839
tors. eta vs tors. theta energy: -47.868
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 447
Temperature: 1.150000
Total energy: -497.668966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.668966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.420180 (E_RNA)
where:
Base-Base interactions energy: -367.271
where: short stacking energy: -139.255
Base-Backbone interact. energy: -0.058
local terms energy: -132.091235
where:
bonds (distance) C4'-P energy: -31.000
bonds (distance) P-C4' energy: -13.325
flat angles C4'-P-C4' energy: -25.401
flat angles P-C4'-P energy: -17.069
tors. eta vs tors. theta energy: -45.296
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: 10
=====================================
Write number: 447
Temperature: 1.200000
Total energy: -491.801734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.801734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.827067 (E_RNA)
where:
Base-Base interactions energy: -354.980
where: short stacking energy: -143.493
Base-Backbone interact. energy: -0.014
local terms energy: -137.833114
where:
bonds (distance) C4'-P energy: -22.663
bonds (distance) P-C4' energy: -15.911
flat angles C4'-P-C4' energy: -29.025
flat angles P-C4'-P energy: -21.781
tors. eta vs tors. theta energy: -48.454
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: 8, replica: 5
=====================================
Write number: 447
Temperature: 1.250000
Total energy: -480.988485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.988485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.384989 (E_RNA)
where:
Base-Base interactions energy: -350.968
where: short stacking energy: -132.312
Base-Backbone interact. energy: -0.095
local terms energy: -130.321988
where:
bonds (distance) C4'-P energy: -21.854
bonds (distance) P-C4' energy: -24.059
flat angles C4'-P-C4' energy: -24.574
flat angles P-C4'-P energy: -17.025
tors. eta vs tors. theta energy: -42.810
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: 9, replica: 3
=====================================
Write number: 447
Temperature: 1.300000
Total energy: -486.159491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.159491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.254170 (E_RNA)
where:
Base-Base interactions energy: -348.708
where: short stacking energy: -129.318
Base-Backbone interact. energy: -0.715
local terms energy: -137.830866
where:
bonds (distance) C4'-P energy: -27.618
bonds (distance) P-C4' energy: -16.356
flat angles C4'-P-C4' energy: -29.395
flat angles P-C4'-P energy: -20.211
tors. eta vs tors. theta energy: -44.250
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: 10, replica: 7
=====================================
Write number: 447
Temperature: 1.350000
Total energy: -409.799961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.799961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.161461 (E_RNA)
where:
Base-Base interactions energy: -300.034
where: short stacking energy: -110.050
Base-Backbone interact. energy: -0.007
local terms energy: -113.121135
where:
bonds (distance) C4'-P energy: -20.489
bonds (distance) P-C4' energy: -20.931
flat angles C4'-P-C4' energy: -20.913
flat angles P-C4'-P energy: -19.449
tors. eta vs tors. theta energy: -31.339
Dist. restrs. and SS energy: 3.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 448
Temperature: 0.900000
Total energy: -553.000792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.000792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.801036 (E_RNA)
where:
Base-Base interactions energy: -394.551
where: short stacking energy: -160.751
Base-Backbone interact. energy: -0.009
local terms energy: -159.240942
where:
bonds (distance) C4'-P energy: -20.763
bonds (distance) P-C4' energy: -26.857
flat angles C4'-P-C4' energy: -34.396
flat angles P-C4'-P energy: -26.428
tors. eta vs tors. theta energy: -50.798
Dist. restrs. and SS energy: 0.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 448
Temperature: 0.950000
Total energy: -536.936586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.936586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.944487 (E_RNA)
where:
Base-Base interactions energy: -373.805
where: short stacking energy: -145.690
Base-Backbone interact. energy: -0.001
local terms energy: -163.238651
where:
bonds (distance) C4'-P energy: -27.065
bonds (distance) P-C4' energy: -34.309
flat angles C4'-P-C4' energy: -30.054
flat angles P-C4'-P energy: -22.570
tors. eta vs tors. theta energy: -49.241
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 448
Temperature: 1.000000
Total energy: -534.133623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.133623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.821537 (E_RNA)
where:
Base-Base interactions energy: -378.320
where: short stacking energy: -150.635
Base-Backbone interact. energy: -0.005
local terms energy: -156.497106
where:
bonds (distance) C4'-P energy: -27.673
bonds (distance) P-C4' energy: -29.828
flat angles C4'-P-C4' energy: -30.104
flat angles P-C4'-P energy: -20.407
tors. eta vs tors. theta energy: -48.485
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: 4, replica: 9
=====================================
Write number: 448
Temperature: 1.050000
Total energy: -522.702182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.702182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.559760 (E_RNA)
where:
Base-Base interactions energy: -376.437
where: short stacking energy: -144.362
Base-Backbone interact. energy: -0.003
local terms energy: -147.881682
where:
bonds (distance) C4'-P energy: -25.493
bonds (distance) P-C4' energy: -26.286
flat angles C4'-P-C4' energy: -29.555
flat angles P-C4'-P energy: -24.898
tors. eta vs tors. theta energy: -41.650
Dist. restrs. and SS energy: 0.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 448
Temperature: 1.100000
Total energy: -533.676460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.676460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.798907 (E_RNA)
where:
Base-Base interactions energy: -373.359
where: short stacking energy: -147.290
Base-Backbone interact. energy: -0.001
local terms energy: -160.438537
where:
bonds (distance) C4'-P energy: -26.683
bonds (distance) P-C4' energy: -28.835
flat angles C4'-P-C4' energy: -32.928
flat angles P-C4'-P energy: -25.569
tors. eta vs tors. theta energy: -46.424
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 448
Temperature: 1.150000
Total energy: -517.656175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.656175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.234747 (E_RNA)
where:
Base-Base interactions energy: -377.360
where: short stacking energy: -143.012
Base-Backbone interact. energy: 0.022
local terms energy: -140.896100
where:
bonds (distance) C4'-P energy: -20.156
bonds (distance) P-C4' energy: -28.261
flat angles C4'-P-C4' energy: -31.007
flat angles P-C4'-P energy: -18.098
tors. eta vs tors. theta energy: -43.374
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: 7, replica: 10
=====================================
Write number: 448
Temperature: 1.200000
Total energy: -484.606352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.606352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.975198 (E_RNA)
where:
Base-Base interactions energy: -346.021
where: short stacking energy: -135.219
Base-Backbone interact. energy: -0.170
local terms energy: -139.784896
where:
bonds (distance) C4'-P energy: -21.713
bonds (distance) P-C4' energy: -27.061
flat angles C4'-P-C4' energy: -27.316
flat angles P-C4'-P energy: -21.269
tors. eta vs tors. theta energy: -42.426
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: 8, replica: 5
=====================================
Write number: 448
Temperature: 1.250000
Total energy: -494.015835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.015835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.157641 (E_RNA)
where:
Base-Base interactions energy: -342.487
where: short stacking energy: -128.013
Base-Backbone interact. energy: -0.092
local terms energy: -152.203836
where:
bonds (distance) C4'-P energy: -32.851
bonds (distance) P-C4' energy: -28.966
flat angles C4'-P-C4' energy: -25.507
flat angles P-C4'-P energy: -19.896
tors. eta vs tors. theta energy: -44.983
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 448
Temperature: 1.300000
Total energy: -483.871981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.871981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.165053 (E_RNA)
where:
Base-Base interactions energy: -344.903
where: short stacking energy: -139.870
Base-Backbone interact. energy: -0.001
local terms energy: -139.343091
where:
bonds (distance) C4'-P energy: -18.503
bonds (distance) P-C4' energy: -23.898
flat angles C4'-P-C4' energy: -31.771
flat angles P-C4'-P energy: -17.213
tors. eta vs tors. theta energy: -47.958
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 448
Temperature: 1.350000
Total energy: -414.866458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.866458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.900282 (E_RNA)
where:
Base-Base interactions energy: -292.338
where: short stacking energy: -104.530
Base-Backbone interact. energy: 0.230
local terms energy: -124.792274
where:
bonds (distance) C4'-P energy: -22.464
bonds (distance) P-C4' energy: -30.536
flat angles C4'-P-C4' energy: -27.577
flat angles P-C4'-P energy: -12.317
tors. eta vs tors. theta energy: -31.898
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: 1, replica: 1
=====================================
Write number: 449
Temperature: 0.900000
Total energy: -547.210734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.210734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.509563 (E_RNA)
where:
Base-Base interactions energy: -386.941
where: short stacking energy: -148.883
Base-Backbone interact. energy: -0.008
local terms energy: -160.779579
where:
bonds (distance) C4'-P energy: -22.352
bonds (distance) P-C4' energy: -31.643
flat angles C4'-P-C4' energy: -32.389
flat angles P-C4'-P energy: -26.669
tors. eta vs tors. theta energy: -47.726
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 449
Temperature: 0.950000
Total energy: -539.889816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.889816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.227994 (E_RNA)
where:
Base-Base interactions energy: -382.947
where: short stacking energy: -153.347
Base-Backbone interact. energy: -0.037
local terms energy: -157.244433
where:
bonds (distance) C4'-P energy: -28.551
bonds (distance) P-C4' energy: -28.779
flat angles C4'-P-C4' energy: -30.352
flat angles P-C4'-P energy: -20.654
tors. eta vs tors. theta energy: -48.909
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 449
Temperature: 1.000000
Total energy: -533.813598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.813598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.167658 (E_RNA)
where:
Base-Base interactions energy: -366.738
where: short stacking energy: -144.823
Base-Backbone interact. energy: -0.028
local terms energy: -167.401917
where:
bonds (distance) C4'-P energy: -28.021
bonds (distance) P-C4' energy: -33.081
flat angles C4'-P-C4' energy: -33.115
flat angles P-C4'-P energy: -24.432
tors. eta vs tors. theta energy: -48.754
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 449
Temperature: 1.050000
Total energy: -508.460592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.460592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.644609 (E_RNA)
where:
Base-Base interactions energy: -359.458
where: short stacking energy: -138.137
Base-Backbone interact. energy: -0.310
local terms energy: -148.876544
where:
bonds (distance) C4'-P energy: -32.205
bonds (distance) P-C4' energy: -22.814
flat angles C4'-P-C4' energy: -27.786
flat angles P-C4'-P energy: -20.538
tors. eta vs tors. theta energy: -45.535
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 449
Temperature: 1.100000
Total energy: -520.189493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.189493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.895208 (E_RNA)
where:
Base-Base interactions energy: -368.356
where: short stacking energy: -142.586
Base-Backbone interact. energy: -0.039
local terms energy: -152.500348
where:
bonds (distance) C4'-P energy: -26.288
bonds (distance) P-C4' energy: -29.224
flat angles C4'-P-C4' energy: -27.729
flat angles P-C4'-P energy: -20.891
tors. eta vs tors. theta energy: -48.368
Dist. restrs. and SS energy: 0.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 449
Temperature: 1.150000
Total energy: -512.267411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.267411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.647618 (E_RNA)
where:
Base-Base interactions energy: -359.850
where: short stacking energy: -139.486
Base-Backbone interact. energy: -0.000
local terms energy: -152.797259
where:
bonds (distance) C4'-P energy: -27.295
bonds (distance) P-C4' energy: -30.116
flat angles C4'-P-C4' energy: -24.877
flat angles P-C4'-P energy: -22.359
tors. eta vs tors. theta energy: -48.149
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 449
Temperature: 1.200000
Total energy: -488.294449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.294449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.063591 (E_RNA)
where:
Base-Base interactions energy: -353.116
where: short stacking energy: -141.221
Base-Backbone interact. energy: -0.166
local terms energy: -137.172304
where:
bonds (distance) C4'-P energy: -19.210
bonds (distance) P-C4' energy: -32.962
flat angles C4'-P-C4' energy: -21.986
flat angles P-C4'-P energy: -19.438
tors. eta vs tors. theta energy: -43.577
Dist. restrs. and SS energy: 0.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.391 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 449
Temperature: 1.250000
Total energy: -487.745646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.745646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.886221 (E_RNA)
where:
Base-Base interactions energy: -352.295
where: short stacking energy: -133.631
Base-Backbone interact. energy: -0.004
local terms energy: -135.586959
where:
bonds (distance) C4'-P energy: -25.763
bonds (distance) P-C4' energy: -23.424
flat angles C4'-P-C4' energy: -27.268
flat angles P-C4'-P energy: -14.604
tors. eta vs tors. theta energy: -44.528
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 449
Temperature: 1.300000
Total energy: -478.063860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.063860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.531179 (E_RNA)
where:
Base-Base interactions energy: -343.259
where: short stacking energy: -133.768
Base-Backbone interact. energy: -0.011
local terms energy: -135.260756
where:
bonds (distance) C4'-P energy: -16.366
bonds (distance) P-C4' energy: -27.360
flat angles C4'-P-C4' energy: -27.360
flat angles P-C4'-P energy: -17.363
tors. eta vs tors. theta energy: -46.811
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 449
Temperature: 1.350000
Total energy: -365.572492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.572492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.752121 (E_RNA)
where:
Base-Base interactions energy: -266.999
where: short stacking energy: -100.652
Base-Backbone interact. energy: 0.752
local terms energy: -103.505090
where:
bonds (distance) C4'-P energy: -26.944
bonds (distance) P-C4' energy: -11.813
flat angles C4'-P-C4' energy: -21.365
flat angles P-C4'-P energy: -16.694
tors. eta vs tors. theta energy: -26.689
Dist. restrs. and SS energy: 4.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 450
Temperature: 0.900000
Total energy: -546.963123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.963123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.419402 (E_RNA)
where:
Base-Base interactions energy: -393.652
where: short stacking energy: -157.216
Base-Backbone interact. energy: 1.544
local terms energy: -155.311812
where:
bonds (distance) C4'-P energy: -26.158
bonds (distance) P-C4' energy: -27.177
flat angles C4'-P-C4' energy: -31.276
flat angles P-C4'-P energy: -21.981
tors. eta vs tors. theta energy: -48.721
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 450
Temperature: 0.950000
Total energy: -536.444022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.444022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.844876 (E_RNA)
where:
Base-Base interactions energy: -387.156
where: short stacking energy: -151.509
Base-Backbone interact. energy: 0.011
local terms energy: -149.699530
where:
bonds (distance) C4'-P energy: -26.654
bonds (distance) P-C4' energy: -26.032
flat angles C4'-P-C4' energy: -27.391
flat angles P-C4'-P energy: -22.636
tors. eta vs tors. theta energy: -46.987
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 450
Temperature: 1.000000
Total energy: -531.089175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.089175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.793072 (E_RNA)
where:
Base-Base interactions energy: -374.629
where: short stacking energy: -144.996
Base-Backbone interact. energy: -0.024
local terms energy: -157.139464
where:
bonds (distance) C4'-P energy: -26.823
bonds (distance) P-C4' energy: -24.690
flat angles C4'-P-C4' energy: -31.379
flat angles P-C4'-P energy: -27.553
tors. eta vs tors. theta energy: -46.694
Dist. restrs. and SS energy: 0.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 450
Temperature: 1.050000
Total energy: -523.527005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.527005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.916556 (E_RNA)
where:
Base-Base interactions energy: -372.778
where: short stacking energy: -139.177
Base-Backbone interact. energy: -0.002
local terms energy: -151.300084
where:
bonds (distance) C4'-P energy: -25.441
bonds (distance) P-C4' energy: -25.292
flat angles C4'-P-C4' energy: -33.811
flat angles P-C4'-P energy: -23.860
tors. eta vs tors. theta energy: -42.896
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 450
Temperature: 1.100000
Total energy: -516.438227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.438227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.637257 (E_RNA)
where:
Base-Base interactions energy: -370.726
where: short stacking energy: -146.540
Base-Backbone interact. energy: -0.001
local terms energy: -146.910216
where:
bonds (distance) C4'-P energy: -20.394
bonds (distance) P-C4' energy: -22.855
flat angles C4'-P-C4' energy: -32.143
flat angles P-C4'-P energy: -25.745
tors. eta vs tors. theta energy: -45.773
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: 6, replica: 2
=====================================
Write number: 450
Temperature: 1.150000
Total energy: -505.136683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.136683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.283846 (E_RNA)
where:
Base-Base interactions energy: -360.453
where: short stacking energy: -139.512
Base-Backbone interact. energy: -0.025
local terms energy: -144.806082
where:
bonds (distance) C4'-P energy: -22.764
bonds (distance) P-C4' energy: -29.310
flat angles C4'-P-C4' energy: -27.372
flat angles P-C4'-P energy: -19.997
tors. eta vs tors. theta energy: -45.363
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 450
Temperature: 1.200000
Total energy: -484.690910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.690910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.046392 (E_RNA)
where:
Base-Base interactions energy: -358.305
where: short stacking energy: -136.570
Base-Backbone interact. energy: -0.289
local terms energy: -126.977225
where:
bonds (distance) C4'-P energy: -15.197
bonds (distance) P-C4' energy: -25.156
flat angles C4'-P-C4' energy: -24.191
flat angles P-C4'-P energy: -21.487
tors. eta vs tors. theta energy: -40.946
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 450
Temperature: 1.250000
Total energy: -490.946901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.946901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.583951 (E_RNA)
where:
Base-Base interactions energy: -345.718
where: short stacking energy: -133.517
Base-Backbone interact. energy: -0.226
local terms energy: -145.863784
where:
bonds (distance) C4'-P energy: -23.441
bonds (distance) P-C4' energy: -26.032
flat angles C4'-P-C4' energy: -27.166
flat angles P-C4'-P energy: -19.851
tors. eta vs tors. theta energy: -49.374
Dist. restrs. and SS energy: 0.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 450
Temperature: 1.300000
Total energy: -482.376952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.376952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.220380 (E_RNA)
where:
Base-Base interactions energy: -358.455
where: short stacking energy: -137.901
Base-Backbone interact. energy: -0.331
local terms energy: -125.840598
where:
bonds (distance) C4'-P energy: -24.056
bonds (distance) P-C4' energy: -16.304
flat angles C4'-P-C4' energy: -26.548
flat angles P-C4'-P energy: -16.080
tors. eta vs tors. theta energy: -42.853
Dist. restrs. and SS energy: 1.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 450
Temperature: 1.350000
Total energy: -414.143228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.143228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.646023 (E_RNA)
where:
Base-Base interactions energy: -293.274
where: short stacking energy: -107.348
Base-Backbone interact. energy: -0.355
local terms energy: -124.017698
where:
bonds (distance) C4'-P energy: -23.369
bonds (distance) P-C4' energy: -29.850
flat angles C4'-P-C4' energy: -28.167
flat angles P-C4'-P energy: -13.264
tors. eta vs tors. theta energy: -29.367
Dist. restrs. and SS energy: 3.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 451
Temperature: 0.900000
Total energy: -548.428041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.428041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.743698 (E_RNA)
where:
Base-Base interactions energy: -382.693
where: short stacking energy: -149.182
Base-Backbone interact. energy: -0.018
local terms energy: -166.032521
where:
bonds (distance) C4'-P energy: -31.567
bonds (distance) P-C4' energy: -29.054
flat angles C4'-P-C4' energy: -34.332
flat angles P-C4'-P energy: -20.927
tors. eta vs tors. theta energy: -50.154
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 451
Temperature: 0.950000
Total energy: -546.039771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.039771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.183005 (E_RNA)
where:
Base-Base interactions energy: -377.863
where: short stacking energy: -146.308
Base-Backbone interact. energy: -0.006
local terms energy: -168.314227
where:
bonds (distance) C4'-P energy: -30.301
bonds (distance) P-C4' energy: -26.943
flat angles C4'-P-C4' energy: -31.603
flat angles P-C4'-P energy: -29.473
tors. eta vs tors. theta energy: -49.994
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 451
Temperature: 1.000000
Total energy: -535.625116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.625116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.373907 (E_RNA)
where:
Base-Base interactions energy: -371.666
where: short stacking energy: -146.306
Base-Backbone interact. energy: -0.336
local terms energy: -164.371336
where:
bonds (distance) C4'-P energy: -30.970
bonds (distance) P-C4' energy: -30.103
flat angles C4'-P-C4' energy: -31.760
flat angles P-C4'-P energy: -20.328
tors. eta vs tors. theta energy: -51.211
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: 451
Temperature: 1.050000
Total energy: -521.519989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.519989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.996309 (E_RNA)
where:
Base-Base interactions energy: -381.323
where: short stacking energy: -150.905
Base-Backbone interact. energy: -0.062
local terms energy: -141.269380
where:
bonds (distance) C4'-P energy: -20.484
bonds (distance) P-C4' energy: -21.524
flat angles C4'-P-C4' energy: -29.385
flat angles P-C4'-P energy: -23.821
tors. eta vs tors. theta energy: -46.056
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 451
Temperature: 1.100000
Total energy: -505.787807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.787807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.320877 (E_RNA)
where:
Base-Base interactions energy: -361.218
where: short stacking energy: -137.413
Base-Backbone interact. energy: -0.611
local terms energy: -144.492140
where:
bonds (distance) C4'-P energy: -24.843
bonds (distance) P-C4' energy: -32.605
flat angles C4'-P-C4' energy: -22.180
flat angles P-C4'-P energy: -20.345
tors. eta vs tors. theta energy: -44.519
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 451
Temperature: 1.150000
Total energy: -503.430011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.430011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.809030 (E_RNA)
where:
Base-Base interactions energy: -365.433
where: short stacking energy: -141.923
Base-Backbone interact. energy: -0.194
local terms energy: -138.181408
where:
bonds (distance) C4'-P energy: -21.813
bonds (distance) P-C4' energy: -25.099
flat angles C4'-P-C4' energy: -29.776
flat angles P-C4'-P energy: -18.689
tors. eta vs tors. theta energy: -42.805
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 451
Temperature: 1.200000
Total energy: -495.649132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.649132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.207879 (E_RNA)
where:
Base-Base interactions energy: -360.713
where: short stacking energy: -143.510
Base-Backbone interact. energy: -0.013
local terms energy: -136.550514
where:
bonds (distance) C4'-P energy: -18.999
bonds (distance) P-C4' energy: -23.302
flat angles C4'-P-C4' energy: -29.759
flat angles P-C4'-P energy: -18.671
tors. eta vs tors. theta energy: -45.819
Dist. restrs. and SS energy: 0.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.068 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 451
Temperature: 1.250000
Total energy: -502.700728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.700728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.501228 (E_RNA)
where:
Base-Base interactions energy: -356.055
where: short stacking energy: -135.704
Base-Backbone interact. energy: -0.004
local terms energy: -147.441585
where:
bonds (distance) C4'-P energy: -26.615
bonds (distance) P-C4' energy: -27.070
flat angles C4'-P-C4' energy: -25.943
flat angles P-C4'-P energy: -23.360
tors. eta vs tors. theta energy: -44.453
Dist. restrs. and SS energy: 0.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 451
Temperature: 1.300000
Total energy: -482.888570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.888570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.139493 (E_RNA)
where:
Base-Base interactions energy: -356.921
where: short stacking energy: -130.574
Base-Backbone interact. energy: -0.148
local terms energy: -129.224557
where:
bonds (distance) C4'-P energy: -17.077
bonds (distance) P-C4' energy: -22.631
flat angles C4'-P-C4' energy: -28.348
flat angles P-C4'-P energy: -17.753
tors. eta vs tors. theta energy: -43.415
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.154 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 451
Temperature: 1.350000
Total energy: -421.396387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.396387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.238172 (E_RNA)
where:
Base-Base interactions energy: -303.739
where: short stacking energy: -106.470
Base-Backbone interact. energy: -0.679
local terms energy: -118.819382
where:
bonds (distance) C4'-P energy: -21.610
bonds (distance) P-C4' energy: -23.725
flat angles C4'-P-C4' energy: -27.665
flat angles P-C4'-P energy: -14.639
tors. eta vs tors. theta energy: -31.180
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: 1, replica: 8
=====================================
Write number: 452
Temperature: 0.900000
Total energy: -547.195687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.195687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.405630 (E_RNA)
where:
Base-Base interactions energy: -383.820
where: short stacking energy: -151.109
Base-Backbone interact. energy: -0.003
local terms energy: -163.582179
where:
bonds (distance) C4'-P energy: -27.944
bonds (distance) P-C4' energy: -30.753
flat angles C4'-P-C4' energy: -31.014
flat angles P-C4'-P energy: -24.833
tors. eta vs tors. theta energy: -49.038
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 452
Temperature: 0.950000
Total energy: -544.772544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.772544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.343385 (E_RNA)
where:
Base-Base interactions energy: -382.392
where: short stacking energy: -149.130
Base-Backbone interact. energy: -0.004
local terms energy: -162.947250
where:
bonds (distance) C4'-P energy: -28.367
bonds (distance) P-C4' energy: -31.956
flat angles C4'-P-C4' energy: -33.235
flat angles P-C4'-P energy: -19.513
tors. eta vs tors. theta energy: -49.877
Dist. restrs. and SS energy: 0.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 452
Temperature: 1.000000
Total energy: -542.122965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.122965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.640514 (E_RNA)
where:
Base-Base interactions energy: -382.918
where: short stacking energy: -151.074
Base-Backbone interact. energy: -0.007
local terms energy: -159.714920
where:
bonds (distance) C4'-P energy: -22.653
bonds (distance) P-C4' energy: -30.084
flat angles C4'-P-C4' energy: -31.183
flat angles P-C4'-P energy: -26.382
tors. eta vs tors. theta energy: -49.413
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 452
Temperature: 1.050000
Total energy: -517.816896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.816896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.148999 (E_RNA)
where:
Base-Base interactions energy: -376.039
where: short stacking energy: -146.393
Base-Backbone interact. energy: -0.084
local terms energy: -142.026136
where:
bonds (distance) C4'-P energy: -22.663
bonds (distance) P-C4' energy: -28.102
flat angles C4'-P-C4' energy: -28.777
flat angles P-C4'-P energy: -19.570
tors. eta vs tors. theta energy: -42.914
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 452
Temperature: 1.100000
Total energy: -516.905663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.905663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.091981 (E_RNA)
where:
Base-Base interactions energy: -374.643
where: short stacking energy: -146.862
Base-Backbone interact. energy: -0.042
local terms energy: -142.407764
where:
bonds (distance) C4'-P energy: -23.020
bonds (distance) P-C4' energy: -23.315
flat angles C4'-P-C4' energy: -31.749
flat angles P-C4'-P energy: -18.769
tors. eta vs tors. theta energy: -45.554
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 452
Temperature: 1.150000
Total energy: -497.644043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.644043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.225587 (E_RNA)
where:
Base-Base interactions energy: -362.300
where: short stacking energy: -140.728
Base-Backbone interact. energy: -0.003
local terms energy: -136.795824
where:
bonds (distance) C4'-P energy: -24.044
bonds (distance) P-C4' energy: -20.308
flat angles C4'-P-C4' energy: -27.563
flat angles P-C4'-P energy: -23.062
tors. eta vs tors. theta energy: -41.819
Dist. restrs. and SS energy: 0.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 452
Temperature: 1.200000
Total energy: -482.805769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.805769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.325940 (E_RNA)
where:
Base-Base interactions energy: -348.413
where: short stacking energy: -137.757
Base-Backbone interact. energy: 0.772
local terms energy: -135.684294
where:
bonds (distance) C4'-P energy: -23.958
bonds (distance) P-C4' energy: -24.852
flat angles C4'-P-C4' energy: -27.911
flat angles P-C4'-P energy: -16.178
tors. eta vs tors. theta energy: -42.785
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 452
Temperature: 1.250000
Total energy: -487.176701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.176701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.782676 (E_RNA)
where:
Base-Base interactions energy: -354.185
where: short stacking energy: -141.084
Base-Backbone interact. energy: -0.013
local terms energy: -136.531446
where:
bonds (distance) C4'-P energy: -21.450
bonds (distance) P-C4' energy: -17.880
flat angles C4'-P-C4' energy: -28.441
flat angles P-C4'-P energy: -23.081
tors. eta vs tors. theta energy: -45.678
Dist. restrs. and SS energy: 0.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.947 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 452
Temperature: 1.300000
Total energy: -479.597065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.597065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.034972 (E_RNA)
where:
Base-Base interactions energy: -343.588
where: short stacking energy: -128.030
Base-Backbone interact. energy: -0.006
local terms energy: -136.441171
where:
bonds (distance) C4'-P energy: -25.085
bonds (distance) P-C4' energy: -17.984
flat angles C4'-P-C4' energy: -31.766
flat angles P-C4'-P energy: -18.961
tors. eta vs tors. theta energy: -42.645
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 452
Temperature: 1.350000
Total energy: -402.647745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.647745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.103980 (E_RNA)
where:
Base-Base interactions energy: -292.831
where: short stacking energy: -111.209
Base-Backbone interact. energy: -0.466
local terms energy: -114.807027
where:
bonds (distance) C4'-P energy: -17.672
bonds (distance) P-C4' energy: -24.333
flat angles C4'-P-C4' energy: -25.154
flat angles P-C4'-P energy: -17.611
tors. eta vs tors. theta energy: -30.036
Dist. restrs. and SS energy: 5.456 (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: 8
=====================================
Write number: 453
Temperature: 0.900000
Total energy: -549.823498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.823498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.873029 (E_RNA)
where:
Base-Base interactions energy: -380.096
where: short stacking energy: -145.044
Base-Backbone interact. energy: -0.470
local terms energy: -170.307096
where:
bonds (distance) C4'-P energy: -28.678
bonds (distance) P-C4' energy: -31.475
flat angles C4'-P-C4' energy: -33.029
flat angles P-C4'-P energy: -24.871
tors. eta vs tors. theta energy: -52.254
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: 9
=====================================
Write number: 453
Temperature: 0.950000
Total energy: -542.182562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.182562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.542556 (E_RNA)
where:
Base-Base interactions energy: -383.391
where: short stacking energy: -151.043
Base-Backbone interact. energy: -0.000
local terms energy: -160.315676
where:
bonds (distance) C4'-P energy: -28.941
bonds (distance) P-C4' energy: -23.118
flat angles C4'-P-C4' energy: -31.108
flat angles P-C4'-P energy: -28.459
tors. eta vs tors. theta energy: -48.690
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.164 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 453
Temperature: 1.000000
Total energy: -541.946588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.946588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.234380 (E_RNA)
where:
Base-Base interactions energy: -380.944
where: short stacking energy: -152.629
Base-Backbone interact. energy: -0.123
local terms energy: -161.167189
where:
bonds (distance) C4'-P energy: -27.316
bonds (distance) P-C4' energy: -30.810
flat angles C4'-P-C4' energy: -30.902
flat angles P-C4'-P energy: -23.451
tors. eta vs tors. theta energy: -48.688
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: 4, replica: 4
=====================================
Write number: 453
Temperature: 1.050000
Total energy: -529.289271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.289271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.102442 (E_RNA)
where:
Base-Base interactions energy: -379.539
where: short stacking energy: -151.456
Base-Backbone interact. energy: -0.006
local terms energy: -150.647714
where:
bonds (distance) C4'-P energy: -18.256
bonds (distance) P-C4' energy: -25.405
flat angles C4'-P-C4' energy: -32.674
flat angles P-C4'-P energy: -25.765
tors. eta vs tors. theta energy: -48.548
Dist. restrs. and SS energy: 0.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 453
Temperature: 1.100000
Total energy: -500.844868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.844868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.237729 (E_RNA)
where:
Base-Base interactions energy: -364.275
where: short stacking energy: -136.482
Base-Backbone interact. energy: -0.007
local terms energy: -136.955264
where:
bonds (distance) C4'-P energy: -25.660
bonds (distance) P-C4' energy: -27.270
flat angles C4'-P-C4' energy: -26.345
flat angles P-C4'-P energy: -18.850
tors. eta vs tors. theta energy: -38.831
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 453
Temperature: 1.150000
Total energy: -505.175301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.175301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.572203 (E_RNA)
where:
Base-Base interactions energy: -367.718
where: short stacking energy: -143.774
Base-Backbone interact. energy: -0.102
local terms energy: -137.752063
where:
bonds (distance) C4'-P energy: -23.590
bonds (distance) P-C4' energy: -27.228
flat angles C4'-P-C4' energy: -26.453
flat angles P-C4'-P energy: -17.221
tors. eta vs tors. theta energy: -43.260
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: 2
=====================================
Write number: 453
Temperature: 1.200000
Total energy: -490.347838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.347838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.518613 (E_RNA)
where:
Base-Base interactions energy: -358.222
where: short stacking energy: -144.635
Base-Backbone interact. energy: -0.013
local terms energy: -133.284036
where:
bonds (distance) C4'-P energy: -21.474
bonds (distance) P-C4' energy: -22.300
flat angles C4'-P-C4' energy: -26.712
flat angles P-C4'-P energy: -13.098
tors. eta vs tors. theta energy: -49.701
Dist. restrs. and SS energy: 1.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 453
Temperature: 1.250000
Total energy: -490.799425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.799425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.762331 (E_RNA)
where:
Base-Base interactions energy: -357.202
where: short stacking energy: -133.371
Base-Backbone interact. energy: -0.092
local terms energy: -134.469221
where:
bonds (distance) C4'-P energy: -18.393
bonds (distance) P-C4' energy: -26.342
flat angles C4'-P-C4' energy: -29.589
flat angles P-C4'-P energy: -14.508
tors. eta vs tors. theta energy: -45.637
Dist. restrs. and SS energy: 0.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 453
Temperature: 1.300000
Total energy: -480.770705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.770705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.259590 (E_RNA)
where:
Base-Base interactions energy: -347.461
where: short stacking energy: -132.995
Base-Backbone interact. energy: -0.908
local terms energy: -132.890945
where:
bonds (distance) C4'-P energy: -22.625
bonds (distance) P-C4' energy: -21.801
flat angles C4'-P-C4' energy: -29.146
flat angles P-C4'-P energy: -14.082
tors. eta vs tors. theta energy: -45.237
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 453
Temperature: 1.350000
Total energy: -407.539041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.539041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.187104 (E_RNA)
where:
Base-Base interactions energy: -287.687
where: short stacking energy: -107.940
Base-Backbone interact. energy: 2.973
local terms energy: -124.472684
where:
bonds (distance) C4'-P energy: -23.151
bonds (distance) P-C4' energy: -25.769
flat angles C4'-P-C4' energy: -24.249
flat angles P-C4'-P energy: -20.133
tors. eta vs tors. theta energy: -31.171
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: 1, replica: 9
=====================================
Write number: 454
Temperature: 0.900000
Total energy: -557.186862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.186862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.614030 (E_RNA)
where:
Base-Base interactions energy: -389.439
where: short stacking energy: -159.566
Base-Backbone interact. energy: -0.002
local terms energy: -168.173001
where:
bonds (distance) C4'-P energy: -31.247
bonds (distance) P-C4' energy: -28.740
flat angles C4'-P-C4' energy: -33.028
flat angles P-C4'-P energy: -27.289
tors. eta vs tors. theta energy: -47.869
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 454
Temperature: 0.950000
Total energy: -544.028661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.028661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.131500 (E_RNA)
where:
Base-Base interactions energy: -386.139
where: short stacking energy: -147.971
Base-Backbone interact. energy: -0.641
local terms energy: -157.351743
where:
bonds (distance) C4'-P energy: -28.163
bonds (distance) P-C4' energy: -25.558
flat angles C4'-P-C4' energy: -32.140
flat angles P-C4'-P energy: -24.617
tors. eta vs tors. theta energy: -46.874
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 454
Temperature: 1.000000
Total energy: -545.387648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.387648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.875304 (E_RNA)
where:
Base-Base interactions energy: -379.190
where: short stacking energy: -153.478
Base-Backbone interact. energy: -0.000
local terms energy: -166.685011
where:
bonds (distance) C4'-P energy: -30.172
bonds (distance) P-C4' energy: -25.533
flat angles C4'-P-C4' energy: -34.825
flat angles P-C4'-P energy: -25.339
tors. eta vs tors. theta energy: -50.817
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 454
Temperature: 1.050000
Total energy: -522.945475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.945475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.347455 (E_RNA)
where:
Base-Base interactions energy: -375.337
where: short stacking energy: -144.711
Base-Backbone interact. energy: 3.941
local terms energy: -151.951832
where:
bonds (distance) C4'-P energy: -22.889
bonds (distance) P-C4' energy: -28.990
flat angles C4'-P-C4' energy: -33.469
flat angles P-C4'-P energy: -18.629
tors. eta vs tors. theta energy: -47.975
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 454
Temperature: 1.100000
Total energy: -517.624389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.624389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.796319 (E_RNA)
where:
Base-Base interactions energy: -369.112
where: short stacking energy: -141.208
Base-Backbone interact. energy: -0.009
local terms energy: -148.792204
where:
bonds (distance) C4'-P energy: -22.187
bonds (distance) P-C4' energy: -26.992
flat angles C4'-P-C4' energy: -29.513
flat angles P-C4'-P energy: -18.867
tors. eta vs tors. theta energy: -51.232
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 454
Temperature: 1.150000
Total energy: -484.772365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.772365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.083454 (E_RNA)
where:
Base-Base interactions energy: -357.778
where: short stacking energy: -139.360
Base-Backbone interact. energy: -0.066
local terms energy: -127.240179
where:
bonds (distance) C4'-P energy: -20.058
bonds (distance) P-C4' energy: -23.725
flat angles C4'-P-C4' energy: -23.682
flat angles P-C4'-P energy: -18.608
tors. eta vs tors. theta energy: -41.167
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 454
Temperature: 1.200000
Total energy: -489.876606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.876606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.281568 (E_RNA)
where:
Base-Base interactions energy: -354.904
where: short stacking energy: -137.567
Base-Backbone interact. energy: -0.041
local terms energy: -135.740566
where:
bonds (distance) C4'-P energy: -23.743
bonds (distance) P-C4' energy: -24.254
flat angles C4'-P-C4' energy: -22.909
flat angles P-C4'-P energy: -20.252
tors. eta vs tors. theta energy: -44.583
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 454
Temperature: 1.250000
Total energy: -471.075417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.075417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.375684 (E_RNA)
where:
Base-Base interactions energy: -342.034
where: short stacking energy: -122.338
Base-Backbone interact. energy: -0.010
local terms energy: -129.332225
where:
bonds (distance) C4'-P energy: -18.401
bonds (distance) P-C4' energy: -22.929
flat angles C4'-P-C4' energy: -24.040
flat angles P-C4'-P energy: -24.138
tors. eta vs tors. theta energy: -39.824
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 454
Temperature: 1.300000
Total energy: -484.753869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.753869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.755608 (E_RNA)
where:
Base-Base interactions energy: -342.695
where: short stacking energy: -125.338
Base-Backbone interact. energy: -0.012
local terms energy: -143.049209
where:
bonds (distance) C4'-P energy: -23.561
bonds (distance) P-C4' energy: -29.648
flat angles C4'-P-C4' energy: -30.189
flat angles P-C4'-P energy: -18.885
tors. eta vs tors. theta energy: -40.766
Dist. restrs. and SS energy: 1.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 454
Temperature: 1.350000
Total energy: -367.661860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.661860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.112546 (E_RNA)
where:
Base-Base interactions energy: -256.577
where: short stacking energy: -93.720
Base-Backbone interact. energy: -0.061
local terms energy: -114.473670
where:
bonds (distance) C4'-P energy: -23.007
bonds (distance) P-C4' energy: -24.617
flat angles C4'-P-C4' energy: -26.041
flat angles P-C4'-P energy: -13.086
tors. eta vs tors. theta energy: -27.722
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: 9
=====================================
Write number: 455
Temperature: 0.900000
Total energy: -549.310104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.310104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.493809 (E_RNA)
where:
Base-Base interactions energy: -381.134
where: short stacking energy: -158.644
Base-Backbone interact. energy: -0.011
local terms energy: -168.348864
where:
bonds (distance) C4'-P energy: -27.522
bonds (distance) P-C4' energy: -32.316
flat angles C4'-P-C4' energy: -31.622
flat angles P-C4'-P energy: -25.775
tors. eta vs tors. theta energy: -51.114
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 455
Temperature: 0.950000
Total energy: -544.483248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.483248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.757839 (E_RNA)
where:
Base-Base interactions energy: -381.873
where: short stacking energy: -148.443
Base-Backbone interact. energy: 0.127
local terms energy: -163.012362
where:
bonds (distance) C4'-P energy: -25.020
bonds (distance) P-C4' energy: -30.360
flat angles C4'-P-C4' energy: -33.826
flat angles P-C4'-P energy: -27.298
tors. eta vs tors. theta energy: -46.509
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 455
Temperature: 1.000000
Total energy: -537.733016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.733016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.916846 (E_RNA)
where:
Base-Base interactions energy: -381.251
where: short stacking energy: -152.324
Base-Backbone interact. energy: -0.001
local terms energy: -156.664763
where:
bonds (distance) C4'-P energy: -24.393
bonds (distance) P-C4' energy: -28.093
flat angles C4'-P-C4' energy: -32.319
flat angles P-C4'-P energy: -22.352
tors. eta vs tors. theta energy: -49.507
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 455
Temperature: 1.050000
Total energy: -529.852532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.852532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.441026 (E_RNA)
where:
Base-Base interactions energy: -374.988
where: short stacking energy: -149.201
Base-Backbone interact. energy: -0.000
local terms energy: -156.840039
where:
bonds (distance) C4'-P energy: -28.454
bonds (distance) P-C4' energy: -24.896
flat angles C4'-P-C4' energy: -31.134
flat angles P-C4'-P energy: -22.705
tors. eta vs tors. theta energy: -49.652
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.387 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 455
Temperature: 1.100000
Total energy: -513.802938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.802938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.038365 (E_RNA)
where:
Base-Base interactions energy: -357.522
where: short stacking energy: -142.550
Base-Backbone interact. energy: -0.596
local terms energy: -155.938362
where:
bonds (distance) C4'-P energy: -27.990
bonds (distance) P-C4' energy: -26.719
flat angles C4'-P-C4' energy: -32.684
flat angles P-C4'-P energy: -21.795
tors. eta vs tors. theta energy: -46.750
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 455
Temperature: 1.150000
Total energy: -499.123041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.123041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.503579 (E_RNA)
where:
Base-Base interactions energy: -361.497
where: short stacking energy: -144.468
Base-Backbone interact. energy: -0.029
local terms energy: -138.570961
where:
bonds (distance) C4'-P energy: -28.176
bonds (distance) P-C4' energy: -25.096
flat angles C4'-P-C4' energy: -25.213
flat angles P-C4'-P energy: -12.003
tors. eta vs tors. theta energy: -48.083
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 455
Temperature: 1.200000
Total energy: -492.224402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.224402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.460354 (E_RNA)
where:
Base-Base interactions energy: -349.174
where: short stacking energy: -137.236
Base-Backbone interact. energy: 0.618
local terms energy: -144.903511
where:
bonds (distance) C4'-P energy: -24.398
bonds (distance) P-C4' energy: -26.001
flat angles C4'-P-C4' energy: -28.947
flat angles P-C4'-P energy: -17.684
tors. eta vs tors. theta energy: -47.874
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: 2
=====================================
Write number: 455
Temperature: 1.250000
Total energy: -485.002604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.002604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.433009 (E_RNA)
where:
Base-Base interactions energy: -343.291
where: short stacking energy: -134.106
Base-Backbone interact. energy: -0.016
local terms energy: -142.365536
where:
bonds (distance) C4'-P energy: -23.081
bonds (distance) P-C4' energy: -26.661
flat angles C4'-P-C4' energy: -27.420
flat angles P-C4'-P energy: -23.986
tors. eta vs tors. theta energy: -41.218
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 455
Temperature: 1.300000
Total energy: -482.020598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.020598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.629936 (E_RNA)
where:
Base-Base interactions energy: -343.152
where: short stacking energy: -139.883
Base-Backbone interact. energy: -0.003
local terms energy: -139.475291
where:
bonds (distance) C4'-P energy: -20.745
bonds (distance) P-C4' energy: -26.296
flat angles C4'-P-C4' energy: -29.652
flat angles P-C4'-P energy: -21.230
tors. eta vs tors. theta energy: -41.553
Dist. restrs. and SS energy: 0.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 455
Temperature: 1.350000
Total energy: -383.949168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.949168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.063164 (E_RNA)
where:
Base-Base interactions energy: -285.896
where: short stacking energy: -92.852
Base-Backbone interact. energy: -0.481
local terms energy: -105.685615
where:
bonds (distance) C4'-P energy: -22.776
bonds (distance) P-C4' energy: -19.529
flat angles C4'-P-C4' energy: -22.182
flat angles P-C4'-P energy: -14.056
tors. eta vs tors. theta energy: -27.143
Dist. restrs. and SS energy: 8.114 (S_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: -552.596383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.596383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.938890 (E_RNA)
where:
Base-Base interactions energy: -386.659
where: short stacking energy: -154.144
Base-Backbone interact. energy: -0.005
local terms energy: -166.352018
where:
bonds (distance) C4'-P energy: -27.638
bonds (distance) P-C4' energy: -26.465
flat angles C4'-P-C4' energy: -35.802
flat angles P-C4'-P energy: -26.239
tors. eta vs tors. theta energy: -50.208
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 456
Temperature: 0.950000
Total energy: -541.114204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.114204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.482989 (E_RNA)
where:
Base-Base interactions energy: -382.420
where: short stacking energy: -151.665
Base-Backbone interact. energy: -0.126
local terms energy: -161.214804
where:
bonds (distance) C4'-P energy: -26.078
bonds (distance) P-C4' energy: -30.909
flat angles C4'-P-C4' energy: -33.927
flat angles P-C4'-P energy: -22.819
tors. eta vs tors. theta energy: -47.482
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.277 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 456
Temperature: 1.000000
Total energy: -536.189033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.189033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.809166 (E_RNA)
where:
Base-Base interactions energy: -391.784
where: short stacking energy: -153.038
Base-Backbone interact. energy: -0.006
local terms energy: -146.184693
where:
bonds (distance) C4'-P energy: -21.415
bonds (distance) P-C4' energy: -22.860
flat angles C4'-P-C4' energy: -31.320
flat angles P-C4'-P energy: -21.594
tors. eta vs tors. theta energy: -48.996
Dist. restrs. and SS energy: 1.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 456
Temperature: 1.050000
Total energy: -529.974732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.974732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.049613 (E_RNA)
where:
Base-Base interactions energy: -376.785
where: short stacking energy: -152.485
Base-Backbone interact. energy: -0.003
local terms energy: -153.261817
where:
bonds (distance) C4'-P energy: -23.188
bonds (distance) P-C4' energy: -25.349
flat angles C4'-P-C4' energy: -30.401
flat angles P-C4'-P energy: -25.281
tors. eta vs tors. theta energy: -49.043
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 456
Temperature: 1.100000
Total energy: -506.326348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.326348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.481300 (E_RNA)
where:
Base-Base interactions energy: -360.365
where: short stacking energy: -144.215
Base-Backbone interact. energy: -0.007
local terms energy: -146.109487
where:
bonds (distance) C4'-P energy: -27.719
bonds (distance) P-C4' energy: -30.288
flat angles C4'-P-C4' energy: -22.938
flat angles P-C4'-P energy: -22.036
tors. eta vs tors. theta energy: -43.129
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 456
Temperature: 1.150000
Total energy: -507.033776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.033776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.489008 (E_RNA)
where:
Base-Base interactions energy: -362.023
where: short stacking energy: -144.017
Base-Backbone interact. energy: -0.005
local terms energy: -145.468317
where:
bonds (distance) C4'-P energy: -24.151
bonds (distance) P-C4' energy: -24.735
flat angles C4'-P-C4' energy: -29.354
flat angles P-C4'-P energy: -17.628
tors. eta vs tors. theta energy: -49.600
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 456
Temperature: 1.200000
Total energy: -493.832083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.832083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.213583 (E_RNA)
where:
Base-Base interactions energy: -357.430
where: short stacking energy: -136.922
Base-Backbone interact. energy: -0.009
local terms energy: -138.775027
where:
bonds (distance) C4'-P energy: -24.119
bonds (distance) P-C4' energy: -27.027
flat angles C4'-P-C4' energy: -26.588
flat angles P-C4'-P energy: -15.990
tors. eta vs tors. theta energy: -45.052
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: 8, replica: 10
=====================================
Write number: 456
Temperature: 1.250000
Total energy: -497.473811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.473811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.076814 (E_RNA)
where:
Base-Base interactions energy: -364.207
where: short stacking energy: -143.680
Base-Backbone interact. energy: -0.007
local terms energy: -133.862498
where:
bonds (distance) C4'-P energy: -23.004
bonds (distance) P-C4' energy: -18.889
flat angles C4'-P-C4' energy: -26.931
flat angles P-C4'-P energy: -21.145
tors. eta vs tors. theta energy: -43.893
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: 9, replica: 5
=====================================
Write number: 456
Temperature: 1.300000
Total energy: -494.543530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.543530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.878468 (E_RNA)
where:
Base-Base interactions energy: -355.223
where: short stacking energy: -139.578
Base-Backbone interact. energy: -0.186
local terms energy: -139.683628
where:
bonds (distance) C4'-P energy: -21.958
bonds (distance) P-C4' energy: -15.300
flat angles C4'-P-C4' energy: -32.191
flat angles P-C4'-P energy: -25.405
tors. eta vs tors. theta energy: -44.830
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 456
Temperature: 1.350000
Total energy: -406.887837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.887837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.620992 (E_RNA)
where:
Base-Base interactions energy: -293.829
where: short stacking energy: -112.491
Base-Backbone interact. energy: -0.095
local terms energy: -120.696580
where:
bonds (distance) C4'-P energy: -19.456
bonds (distance) P-C4' energy: -22.250
flat angles C4'-P-C4' energy: -29.826
flat angles P-C4'-P energy: -17.113
tors. eta vs tors. theta energy: -32.051
Dist. restrs. and SS energy: 7.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 457
Temperature: 0.900000
Total energy: -544.830991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.830991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.541942 (E_RNA)
where:
Base-Base interactions energy: -383.436
where: short stacking energy: -150.058
Base-Backbone interact. energy: -0.214
local terms energy: -162.059459
where:
bonds (distance) C4'-P energy: -27.219
bonds (distance) P-C4' energy: -28.548
flat angles C4'-P-C4' energy: -33.616
flat angles P-C4'-P energy: -23.637
tors. eta vs tors. theta energy: -49.039
Dist. restrs. and SS energy: 0.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 457
Temperature: 0.950000
Total energy: -538.789124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.789124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.557294 (E_RNA)
where:
Base-Base interactions energy: -391.631
where: short stacking energy: -153.551
Base-Backbone interact. energy: 0.262
local terms energy: -149.190664
where:
bonds (distance) C4'-P energy: -22.540
bonds (distance) P-C4' energy: -25.761
flat angles C4'-P-C4' energy: -29.625
flat angles P-C4'-P energy: -22.737
tors. eta vs tors. theta energy: -48.527
Dist. restrs. and SS energy: 1.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 457
Temperature: 1.000000
Total energy: -528.089303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.089303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.223035 (E_RNA)
where:
Base-Base interactions energy: -366.259
where: short stacking energy: -144.180
Base-Backbone interact. energy: -0.007
local terms energy: -162.570451
where:
bonds (distance) C4'-P energy: -28.573
bonds (distance) P-C4' energy: -33.469
flat angles C4'-P-C4' energy: -32.548
flat angles P-C4'-P energy: -22.645
tors. eta vs tors. theta energy: -45.335
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 457
Temperature: 1.050000
Total energy: -515.591206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.591206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.816656 (E_RNA)
where:
Base-Base interactions energy: -378.047
where: short stacking energy: -145.070
Base-Backbone interact. energy: -0.013
local terms energy: -138.756394
where:
bonds (distance) C4'-P energy: -25.030
bonds (distance) P-C4' energy: -23.673
flat angles C4'-P-C4' energy: -28.008
flat angles P-C4'-P energy: -19.641
tors. eta vs tors. theta energy: -42.404
Dist. restrs. and SS energy: 1.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 457
Temperature: 1.100000
Total energy: -531.528686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.528686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.989797 (E_RNA)
where:
Base-Base interactions energy: -377.972
where: short stacking energy: -147.054
Base-Backbone interact. energy: -0.001
local terms energy: -154.016838
where:
bonds (distance) C4'-P energy: -20.822
bonds (distance) P-C4' energy: -28.589
flat angles C4'-P-C4' energy: -30.635
flat angles P-C4'-P energy: -26.376
tors. eta vs tors. theta energy: -47.594
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 457
Temperature: 1.150000
Total energy: -499.037898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.037898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.200410 (E_RNA)
where:
Base-Base interactions energy: -361.742
where: short stacking energy: -134.131
Base-Backbone interact. energy: -0.424
local terms energy: -137.034181
where:
bonds (distance) C4'-P energy: -21.681
bonds (distance) P-C4' energy: -24.099
flat angles C4'-P-C4' energy: -27.883
flat angles P-C4'-P energy: -19.947
tors. eta vs tors. theta energy: -43.424
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: 7, replica: 1
=====================================
Write number: 457
Temperature: 1.200000
Total energy: -503.658486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.658486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.914237 (E_RNA)
where:
Base-Base interactions energy: -356.865
where: short stacking energy: -137.800
Base-Backbone interact. energy: -0.006
local terms energy: -147.042774
where:
bonds (distance) C4'-P energy: -25.695
bonds (distance) P-C4' energy: -27.121
flat angles C4'-P-C4' energy: -28.083
flat angles P-C4'-P energy: -21.848
tors. eta vs tors. theta energy: -44.296
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 457
Temperature: 1.250000
Total energy: -482.737892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.737892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.127108 (E_RNA)
where:
Base-Base interactions energy: -345.553
where: short stacking energy: -129.052
Base-Backbone interact. energy: -0.064
local terms energy: -138.587228
where:
bonds (distance) C4'-P energy: -25.000
bonds (distance) P-C4' energy: -26.472
flat angles C4'-P-C4' energy: -27.805
flat angles P-C4'-P energy: -20.149
tors. eta vs tors. theta energy: -39.161
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.076 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 457
Temperature: 1.300000
Total energy: -483.756804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.756804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.135333 (E_RNA)
where:
Base-Base interactions energy: -354.423
where: short stacking energy: -139.503
Base-Backbone interact. energy: 2.432
local terms energy: -133.038048
where:
bonds (distance) C4'-P energy: -22.405
bonds (distance) P-C4' energy: -24.781
flat angles C4'-P-C4' energy: -25.847
flat angles P-C4'-P energy: -18.564
tors. eta vs tors. theta energy: -41.441
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.893 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 457
Temperature: 1.350000
Total energy: -390.628278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.628278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.406089 (E_RNA)
where:
Base-Base interactions energy: -285.389
where: short stacking energy: -97.399
Base-Backbone interact. energy: -0.113
local terms energy: -110.903411
where:
bonds (distance) C4'-P energy: -22.207
bonds (distance) P-C4' energy: -17.271
flat angles C4'-P-C4' energy: -22.558
flat angles P-C4'-P energy: -14.295
tors. eta vs tors. theta energy: -34.572
Dist. restrs. and SS energy: 5.778 (S_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: -561.243460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.243460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.259604 (E_RNA)
where:
Base-Base interactions energy: -393.473
where: short stacking energy: -156.861
Base-Backbone interact. energy: -0.001
local terms energy: -168.277506
where:
bonds (distance) C4'-P energy: -31.439
bonds (distance) P-C4' energy: -23.494
flat angles C4'-P-C4' energy: -37.294
flat angles P-C4'-P energy: -25.145
tors. eta vs tors. theta energy: -50.905
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 458
Temperature: 0.950000
Total energy: -540.544250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.544250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.623974 (E_RNA)
where:
Base-Base interactions energy: -375.522
where: short stacking energy: -150.703
Base-Backbone interact. energy: -0.150
local terms energy: -165.093573
where:
bonds (distance) C4'-P energy: -22.819
bonds (distance) P-C4' energy: -32.327
flat angles C4'-P-C4' energy: -35.614
flat angles P-C4'-P energy: -24.814
tors. eta vs tors. theta energy: -49.520
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 458
Temperature: 1.000000
Total energy: -532.009039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.009039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.401053 (E_RNA)
where:
Base-Base interactions energy: -381.963
where: short stacking energy: -144.320
Base-Backbone interact. energy: -0.048
local terms energy: -150.530238
where:
bonds (distance) C4'-P energy: -26.205
bonds (distance) P-C4' energy: -28.378
flat angles C4'-P-C4' energy: -26.056
flat angles P-C4'-P energy: -23.939
tors. eta vs tors. theta energy: -45.952
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 458
Temperature: 1.050000
Total energy: -526.586987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.586987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.967227 (E_RNA)
where:
Base-Base interactions energy: -375.067
where: short stacking energy: -149.531
Base-Backbone interact. energy: -0.085
local terms energy: -151.815275
where:
bonds (distance) C4'-P energy: -29.028
bonds (distance) P-C4' energy: -27.083
flat angles C4'-P-C4' energy: -27.349
flat angles P-C4'-P energy: -21.890
tors. eta vs tors. theta energy: -46.466
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: 5, replica: 2
=====================================
Write number: 458
Temperature: 1.100000
Total energy: -515.551674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.551674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.746039 (E_RNA)
where:
Base-Base interactions energy: -377.145
where: short stacking energy: -145.422
Base-Backbone interact. energy: -0.046
local terms energy: -138.835287
where:
bonds (distance) C4'-P energy: -16.517
bonds (distance) P-C4' energy: -31.499
flat angles C4'-P-C4' energy: -24.779
flat angles P-C4'-P energy: -23.970
tors. eta vs tors. theta energy: -42.069
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 458
Temperature: 1.150000
Total energy: -510.499891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.499891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.402892 (E_RNA)
where:
Base-Base interactions energy: -363.588
where: short stacking energy: -143.069
Base-Backbone interact. energy: -0.003
local terms energy: -147.812360
where:
bonds (distance) C4'-P energy: -24.724
bonds (distance) P-C4' energy: -23.475
flat angles C4'-P-C4' energy: -30.911
flat angles P-C4'-P energy: -22.084
tors. eta vs tors. theta energy: -46.618
Dist. restrs. and SS energy: 0.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 458
Temperature: 1.200000
Total energy: -506.379118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.379118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.882454 (E_RNA)
where:
Base-Base interactions energy: -366.305
where: short stacking energy: -143.001
Base-Backbone interact. energy: -0.021
local terms energy: -140.556990
where:
bonds (distance) C4'-P energy: -26.788
bonds (distance) P-C4' energy: -25.423
flat angles C4'-P-C4' energy: -23.194
flat angles P-C4'-P energy: -19.043
tors. eta vs tors. theta energy: -46.108
Dist. restrs. and SS energy: 0.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 458
Temperature: 1.250000
Total energy: -489.474956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.474956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.752018 (E_RNA)
where:
Base-Base interactions energy: -359.665
where: short stacking energy: -136.804
Base-Backbone interact. energy: 3.216
local terms energy: -133.302400
where:
bonds (distance) C4'-P energy: -19.234
bonds (distance) P-C4' energy: -24.912
flat angles C4'-P-C4' energy: -24.329
flat angles P-C4'-P energy: -19.971
tors. eta vs tors. theta energy: -44.857
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: 9, replica: 10
=====================================
Write number: 458
Temperature: 1.300000
Total energy: -480.559346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.559346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.897944 (E_RNA)
where:
Base-Base interactions energy: -348.545
where: short stacking energy: -135.712
Base-Backbone interact. energy: 1.037
local terms energy: -133.390772
where:
bonds (distance) C4'-P energy: -21.441
bonds (distance) P-C4' energy: -28.422
flat angles C4'-P-C4' energy: -23.188
flat angles P-C4'-P energy: -17.540
tors. eta vs tors. theta energy: -42.800
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 458
Temperature: 1.350000
Total energy: -371.118024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.118024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.925014 (E_RNA)
where:
Base-Base interactions energy: -264.166
where: short stacking energy: -97.900
Base-Backbone interact. energy: -0.080
local terms energy: -113.678544
where:
bonds (distance) C4'-P energy: -14.851
bonds (distance) P-C4' energy: -23.939
flat angles C4'-P-C4' energy: -29.120
flat angles P-C4'-P energy: -11.946
tors. eta vs tors. theta energy: -33.823
Dist. restrs. and SS energy: 6.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 459
Temperature: 0.900000
Total energy: -544.468621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.468621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.513967 (E_RNA)
where:
Base-Base interactions energy: -385.375
where: short stacking energy: -150.452
Base-Backbone interact. energy: -0.127
local terms energy: -159.011842
where:
bonds (distance) C4'-P energy: -25.217
bonds (distance) P-C4' energy: -29.221
flat angles C4'-P-C4' energy: -30.717
flat angles P-C4'-P energy: -25.299
tors. eta vs tors. theta energy: -48.558
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 459
Temperature: 0.950000
Total energy: -542.653426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.653426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.820882 (E_RNA)
where:
Base-Base interactions energy: -382.827
where: short stacking energy: -149.837
Base-Backbone interact. energy: -0.000
local terms energy: -160.053458
where:
bonds (distance) C4'-P energy: -26.005
bonds (distance) P-C4' energy: -29.817
flat angles C4'-P-C4' energy: -29.683
flat angles P-C4'-P energy: -26.707
tors. eta vs tors. theta energy: -47.841
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 459
Temperature: 1.000000
Total energy: -522.060205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.060205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.544884 (E_RNA)
where:
Base-Base interactions energy: -373.323
where: short stacking energy: -146.283
Base-Backbone interact. energy: -0.015
local terms energy: -149.588717
where:
bonds (distance) C4'-P energy: -23.804
bonds (distance) P-C4' energy: -28.400
flat angles C4'-P-C4' energy: -27.534
flat angles P-C4'-P energy: -19.685
tors. eta vs tors. theta energy: -50.166
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 459
Temperature: 1.050000
Total energy: -524.093494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.093494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.356254 (E_RNA)
where:
Base-Base interactions energy: -371.830
where: short stacking energy: -142.107
Base-Backbone interact. energy: -0.244
local terms energy: -152.282688
where:
bonds (distance) C4'-P energy: -27.262
bonds (distance) P-C4' energy: -29.814
flat angles C4'-P-C4' energy: -33.210
flat angles P-C4'-P energy: -17.645
tors. eta vs tors. theta energy: -44.352
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: 9
=====================================
Write number: 459
Temperature: 1.100000
Total energy: -514.071577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.071577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.514177 (E_RNA)
where:
Base-Base interactions energy: -372.909
where: short stacking energy: -152.208
Base-Backbone interact. energy: -0.016
local terms energy: -141.589176
where:
bonds (distance) C4'-P energy: -21.027
bonds (distance) P-C4' energy: -22.047
flat angles C4'-P-C4' energy: -32.251
flat angles P-C4'-P energy: -17.514
tors. eta vs tors. theta energy: -48.749
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: 6, replica: 1
=====================================
Write number: 459
Temperature: 1.150000
Total energy: -501.929457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.929457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.383168 (E_RNA)
where:
Base-Base interactions energy: -363.175
where: short stacking energy: -141.939
Base-Backbone interact. energy: -0.043
local terms energy: -139.164824
where:
bonds (distance) C4'-P energy: -21.491
bonds (distance) P-C4' energy: -19.449
flat angles C4'-P-C4' energy: -28.340
flat angles P-C4'-P energy: -24.225
tors. eta vs tors. theta energy: -45.660
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: 7, replica: 8
=====================================
Write number: 459
Temperature: 1.200000
Total energy: -493.200881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.200881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.750535 (E_RNA)
where:
Base-Base interactions energy: -354.103
where: short stacking energy: -139.946
Base-Backbone interact. energy: -0.060
local terms energy: -140.035319
where:
bonds (distance) C4'-P energy: -19.789
bonds (distance) P-C4' energy: -20.782
flat angles C4'-P-C4' energy: -30.384
flat angles P-C4'-P energy: -24.880
tors. eta vs tors. theta energy: -44.200
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 459
Temperature: 1.250000
Total energy: -478.906283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.906283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.376766 (E_RNA)
where:
Base-Base interactions energy: -340.827
where: short stacking energy: -134.048
Base-Backbone interact. energy: -0.001
local terms energy: -138.549334
where:
bonds (distance) C4'-P energy: -15.609
bonds (distance) P-C4' energy: -25.599
flat angles C4'-P-C4' energy: -30.390
flat angles P-C4'-P energy: -25.301
tors. eta vs tors. theta energy: -41.650
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 459
Temperature: 1.300000
Total energy: -488.140216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.140216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.619535 (E_RNA)
where:
Base-Base interactions energy: -346.470
where: short stacking energy: -127.405
Base-Backbone interact. energy: -0.008
local terms energy: -142.141131
where:
bonds (distance) C4'-P energy: -15.497
bonds (distance) P-C4' energy: -33.266
flat angles C4'-P-C4' energy: -29.933
flat angles P-C4'-P energy: -18.442
tors. eta vs tors. theta energy: -45.004
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 459
Temperature: 1.350000
Total energy: -402.145455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.145455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.549412 (E_RNA)
where:
Base-Base interactions energy: -295.572
where: short stacking energy: -105.935
Base-Backbone interact. energy: 0.239
local terms energy: -114.217125
where:
bonds (distance) C4'-P energy: -24.777
bonds (distance) P-C4' energy: -20.381
flat angles C4'-P-C4' energy: -17.768
flat angles P-C4'-P energy: -19.177
tors. eta vs tors. theta energy: -32.114
Dist. restrs. and SS energy: 7.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 460
Temperature: 0.900000
Total energy: -541.704140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.704140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.898227 (E_RNA)
where:
Base-Base interactions energy: -391.972
where: short stacking energy: -150.739
Base-Backbone interact. energy: -0.001
local terms energy: -150.620480
where:
bonds (distance) C4'-P energy: -18.731
bonds (distance) P-C4' energy: -29.564
flat angles C4'-P-C4' energy: -25.713
flat angles P-C4'-P energy: -28.220
tors. eta vs tors. theta energy: -48.392
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 460
Temperature: 0.950000
Total energy: -549.852230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.852230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.751673 (E_RNA)
where:
Base-Base interactions energy: -381.630
where: short stacking energy: -151.498
Base-Backbone interact. energy: -0.000
local terms energy: -169.121435
where:
bonds (distance) C4'-P energy: -28.416
bonds (distance) P-C4' energy: -32.100
flat angles C4'-P-C4' energy: -34.810
flat angles P-C4'-P energy: -24.532
tors. eta vs tors. theta energy: -49.264
Dist. restrs. and SS energy: 0.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 460
Temperature: 1.000000
Total energy: -533.236825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.236825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.435715 (E_RNA)
where:
Base-Base interactions energy: -378.159
where: short stacking energy: -141.555
Base-Backbone interact. energy: -0.592
local terms energy: -154.684629
where:
bonds (distance) C4'-P energy: -28.910
bonds (distance) P-C4' energy: -27.906
flat angles C4'-P-C4' energy: -28.306
flat angles P-C4'-P energy: -21.445
tors. eta vs tors. theta energy: -48.117
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: 4, replica: 3
=====================================
Write number: 460
Temperature: 1.050000
Total energy: -523.626314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.626314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.263572 (E_RNA)
where:
Base-Base interactions energy: -373.860
where: short stacking energy: -151.208
Base-Backbone interact. energy: -0.006
local terms energy: -150.397563
where:
bonds (distance) C4'-P energy: -18.661
bonds (distance) P-C4' energy: -29.435
flat angles C4'-P-C4' energy: -29.313
flat angles P-C4'-P energy: -24.514
tors. eta vs tors. theta energy: -48.475
Dist. restrs. and SS energy: 0.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 460
Temperature: 1.100000
Total energy: -515.009994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.009994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.735100 (E_RNA)
where:
Base-Base interactions energy: -361.659
where: short stacking energy: -139.647
Base-Backbone interact. energy: 0.117
local terms energy: -154.707040
where:
bonds (distance) C4'-P energy: -27.527
bonds (distance) P-C4' energy: -30.126
flat angles C4'-P-C4' energy: -30.354
flat angles P-C4'-P energy: -21.148
tors. eta vs tors. theta energy: -45.553
Dist. restrs. and SS energy: 0.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 460
Temperature: 1.150000
Total energy: -504.772025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.772025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.177869 (E_RNA)
where:
Base-Base interactions energy: -352.146
where: short stacking energy: -138.479
Base-Backbone interact. energy: -0.324
local terms energy: -152.707662
where:
bonds (distance) C4'-P energy: -22.384
bonds (distance) P-C4' energy: -30.564
flat angles C4'-P-C4' energy: -28.147
flat angles P-C4'-P energy: -24.287
tors. eta vs tors. theta energy: -47.325
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 460
Temperature: 1.200000
Total energy: -499.356218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.356218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.033066 (E_RNA)
where:
Base-Base interactions energy: -356.307
where: short stacking energy: -140.746
Base-Backbone interact. energy: -0.002
local terms energy: -143.724280
where:
bonds (distance) C4'-P energy: -32.147
bonds (distance) P-C4' energy: -26.852
flat angles C4'-P-C4' energy: -26.072
flat angles P-C4'-P energy: -14.829
tors. eta vs tors. theta energy: -43.824
Dist. restrs. and SS energy: 0.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 460
Temperature: 1.250000
Total energy: -499.646569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.646569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.106095 (E_RNA)
where:
Base-Base interactions energy: -361.865
where: short stacking energy: -141.929
Base-Backbone interact. energy: -0.023
local terms energy: -138.217738
where:
bonds (distance) C4'-P energy: -24.875
bonds (distance) P-C4' energy: -15.252
flat angles C4'-P-C4' energy: -31.344
flat angles P-C4'-P energy: -18.055
tors. eta vs tors. theta energy: -48.693
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 460
Temperature: 1.300000
Total energy: -400.708518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.708518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.130924 (E_RNA)
where:
Base-Base interactions energy: -282.269
where: short stacking energy: -102.772
Base-Backbone interact. energy: -0.036
local terms energy: -120.825086
where:
bonds (distance) C4'-P energy: -20.533
bonds (distance) P-C4' energy: -25.125
flat angles C4'-P-C4' energy: -29.963
flat angles P-C4'-P energy: -14.632
tors. eta vs tors. theta energy: -30.572
Dist. restrs. and SS energy: 2.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 460
Temperature: 1.350000
Total energy: -474.925578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.925578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.944343 (E_RNA)
where:
Base-Base interactions energy: -342.000
where: short stacking energy: -135.230
Base-Backbone interact. energy: 0.391
local terms energy: -134.506733
where:
bonds (distance) C4'-P energy: -18.526
bonds (distance) P-C4' energy: -27.403
flat angles C4'-P-C4' energy: -31.353
flat angles P-C4'-P energy: -18.894
tors. eta vs tors. theta energy: -38.330
Dist. restrs. and SS energy: 1.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 461
Temperature: 0.900000
Total energy: -557.040230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.040230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.383281 (E_RNA)
where:
Base-Base interactions energy: -400.031
where: short stacking energy: -158.823
Base-Backbone interact. energy: -0.007
local terms energy: -157.345037
where:
bonds (distance) C4'-P energy: -23.983
bonds (distance) P-C4' energy: -27.928
flat angles C4'-P-C4' energy: -31.313
flat angles P-C4'-P energy: -24.225
tors. eta vs tors. theta energy: -49.895
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 461
Temperature: 0.950000
Total energy: -548.979925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.979925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.072686 (E_RNA)
where:
Base-Base interactions energy: -388.449
where: short stacking energy: -158.132
Base-Backbone interact. energy: -0.002
local terms energy: -160.621352
where:
bonds (distance) C4'-P energy: -22.943
bonds (distance) P-C4' energy: -31.713
flat angles C4'-P-C4' energy: -33.008
flat angles P-C4'-P energy: -23.189
tors. eta vs tors. theta energy: -49.769
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 461
Temperature: 1.000000
Total energy: -540.022412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.022412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.077019 (E_RNA)
where:
Base-Base interactions energy: -380.548
where: short stacking energy: -146.875
Base-Backbone interact. energy: -0.001
local terms energy: -160.527283
where:
bonds (distance) C4'-P energy: -25.314
bonds (distance) P-C4' energy: -26.727
flat angles C4'-P-C4' energy: -32.805
flat angles P-C4'-P energy: -24.254
tors. eta vs tors. theta energy: -51.427
Dist. restrs. and SS energy: 1.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 461
Temperature: 1.050000
Total energy: -523.211942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.211942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.993275 (E_RNA)
where:
Base-Base interactions energy: -370.026
where: short stacking energy: -140.188
Base-Backbone interact. energy: -0.002
local terms energy: -154.641410
where:
bonds (distance) C4'-P energy: -28.367
bonds (distance) P-C4' energy: -26.682
flat angles C4'-P-C4' energy: -29.927
flat angles P-C4'-P energy: -21.657
tors. eta vs tors. theta energy: -48.007
Dist. restrs. and SS energy: 0.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 461
Temperature: 1.100000
Total energy: -508.766110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.766110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.294507 (E_RNA)
where:
Base-Base interactions energy: -368.722
where: short stacking energy: -142.599
Base-Backbone interact. energy: -0.003
local terms energy: -140.569275
where:
bonds (distance) C4'-P energy: -25.252
bonds (distance) P-C4' energy: -25.313
flat angles C4'-P-C4' energy: -28.441
flat angles P-C4'-P energy: -16.890
tors. eta vs tors. theta energy: -44.674
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 461
Temperature: 1.150000
Total energy: -516.772552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.772552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.430025 (E_RNA)
where:
Base-Base interactions energy: -370.611
where: short stacking energy: -149.657
Base-Backbone interact. energy: -0.001
local terms energy: -146.817486
where:
bonds (distance) C4'-P energy: -23.974
bonds (distance) P-C4' energy: -30.809
flat angles C4'-P-C4' energy: -24.406
flat angles P-C4'-P energy: -18.436
tors. eta vs tors. theta energy: -49.193
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: 7, replica: 9
=====================================
Write number: 461
Temperature: 1.200000
Total energy: -493.559417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.559417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.043168 (E_RNA)
where:
Base-Base interactions energy: -360.829
where: short stacking energy: -135.131
Base-Backbone interact. energy: 0.523
local terms energy: -134.459055
where:
bonds (distance) C4'-P energy: -21.860
bonds (distance) P-C4' energy: -25.642
flat angles C4'-P-C4' energy: -30.035
flat angles P-C4'-P energy: -15.385
tors. eta vs tors. theta energy: -41.537
Dist. restrs. and SS energy: 0.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 461
Temperature: 1.250000
Total energy: -493.056132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.056132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.372710 (E_RNA)
where:
Base-Base interactions energy: -359.146
where: short stacking energy: -137.913
Base-Backbone interact. energy: -0.042
local terms energy: -134.184560
where:
bonds (distance) C4'-P energy: -28.792
bonds (distance) P-C4' energy: -11.172
flat angles C4'-P-C4' energy: -28.464
flat angles P-C4'-P energy: -22.119
tors. eta vs tors. theta energy: -43.637
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 461
Temperature: 1.300000
Total energy: -378.187477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.187477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.878345 (E_RNA)
where:
Base-Base interactions energy: -282.093
where: short stacking energy: -96.886
Base-Backbone interact. energy: 0.107
local terms energy: -97.892349
where:
bonds (distance) C4'-P energy: -12.459
bonds (distance) P-C4' energy: -21.584
flat angles C4'-P-C4' energy: -21.675
flat angles P-C4'-P energy: -14.633
tors. eta vs tors. theta energy: -27.541
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: 10, replica: 5
=====================================
Write number: 461
Temperature: 1.350000
Total energy: -475.821249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.821249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.249384 (E_RNA)
where:
Base-Base interactions energy: -350.165
where: short stacking energy: -133.595
Base-Backbone interact. energy: -0.111
local terms energy: -125.974082
where:
bonds (distance) C4'-P energy: -16.543
bonds (distance) P-C4' energy: -21.326
flat angles C4'-P-C4' energy: -27.726
flat angles P-C4'-P energy: -18.045
tors. eta vs tors. theta energy: -42.334
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: 1, replica: 6
=====================================
Write number: 462
Temperature: 0.900000
Total energy: -544.131862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.131862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.308939 (E_RNA)
where:
Base-Base interactions energy: -376.143
where: short stacking energy: -149.001
Base-Backbone interact. energy: -0.002
local terms energy: -168.163544
where:
bonds (distance) C4'-P energy: -28.993
bonds (distance) P-C4' energy: -32.288
flat angles C4'-P-C4' energy: -32.056
flat angles P-C4'-P energy: -26.234
tors. eta vs tors. theta energy: -48.592
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 462
Temperature: 0.950000
Total energy: -541.746564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.746564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.375955 (E_RNA)
where:
Base-Base interactions energy: -377.864
where: short stacking energy: -152.142
Base-Backbone interact. energy: -0.044
local terms energy: -164.519267
where:
bonds (distance) C4'-P energy: -31.022
bonds (distance) P-C4' energy: -26.223
flat angles C4'-P-C4' energy: -34.828
flat angles P-C4'-P energy: -21.773
tors. eta vs tors. theta energy: -50.673
Dist. restrs. and SS energy: 0.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 462
Temperature: 1.000000
Total energy: -522.467835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.467835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.820174 (E_RNA)
where:
Base-Base interactions energy: -372.278
where: short stacking energy: -146.940
Base-Backbone interact. energy: -0.101
local terms energy: -150.441799
where:
bonds (distance) C4'-P energy: -20.050
bonds (distance) P-C4' energy: -26.644
flat angles C4'-P-C4' energy: -31.154
flat angles P-C4'-P energy: -24.428
tors. eta vs tors. theta energy: -48.165
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 462
Temperature: 1.050000
Total energy: -524.170042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.170042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.292244 (E_RNA)
where:
Base-Base interactions energy: -375.962
where: short stacking energy: -147.565
Base-Backbone interact. energy: -0.006
local terms energy: -148.552815
where:
bonds (distance) C4'-P energy: -25.085
bonds (distance) P-C4' energy: -24.376
flat angles C4'-P-C4' energy: -28.993
flat angles P-C4'-P energy: -22.565
tors. eta vs tors. theta energy: -47.534
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 462
Temperature: 1.100000
Total energy: -517.412278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.412278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.935572 (E_RNA)
where:
Base-Base interactions energy: -380.362
where: short stacking energy: -151.399
Base-Backbone interact. energy: -0.594
local terms energy: -136.979097
where:
bonds (distance) C4'-P energy: -20.946
bonds (distance) P-C4' energy: -21.388
flat angles C4'-P-C4' energy: -24.400
flat angles P-C4'-P energy: -20.874
tors. eta vs tors. theta energy: -49.371
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: 3
=====================================
Write number: 462
Temperature: 1.150000
Total energy: -516.076847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.076847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.144073 (E_RNA)
where:
Base-Base interactions energy: -367.239
where: short stacking energy: -141.729
Base-Backbone interact. energy: -0.076
local terms energy: -148.828997
where:
bonds (distance) C4'-P energy: -28.694
bonds (distance) P-C4' energy: -24.586
flat angles C4'-P-C4' energy: -30.743
flat angles P-C4'-P energy: -17.504
tors. eta vs tors. theta energy: -47.302
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 462
Temperature: 1.200000
Total energy: -489.132273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.132273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.365085 (E_RNA)
where:
Base-Base interactions energy: -344.225
where: short stacking energy: -133.049
Base-Backbone interact. energy: -0.001
local terms energy: -145.139340
where:
bonds (distance) C4'-P energy: -27.322
bonds (distance) P-C4' energy: -24.642
flat angles C4'-P-C4' energy: -27.668
flat angles P-C4'-P energy: -21.439
tors. eta vs tors. theta energy: -44.068
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 462
Temperature: 1.250000
Total energy: -481.702646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.702646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.014080 (E_RNA)
where:
Base-Base interactions energy: -354.968
where: short stacking energy: -133.202
Base-Backbone interact. energy: -0.012
local terms energy: -128.524245
where:
bonds (distance) C4'-P energy: -23.166
bonds (distance) P-C4' energy: -25.842
flat angles C4'-P-C4' energy: -22.618
flat angles P-C4'-P energy: -13.073
tors. eta vs tors. theta energy: -43.825
Dist. restrs. and SS energy: 1.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 462
Temperature: 1.300000
Total energy: -478.561883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.561883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.904961 (E_RNA)
where:
Base-Base interactions energy: -347.178
where: short stacking energy: -137.484
Base-Backbone interact. energy: -0.006
local terms energy: -131.917332
where:
bonds (distance) C4'-P energy: -22.173
bonds (distance) P-C4' energy: -25.316
flat angles C4'-P-C4' energy: -26.752
flat angles P-C4'-P energy: -13.688
tors. eta vs tors. theta energy: -43.988
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 462
Temperature: 1.350000
Total energy: -411.690804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.690804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.932754 (E_RNA)
where:
Base-Base interactions energy: -312.313
where: short stacking energy: -113.946
Base-Backbone interact. energy: -0.507
local terms energy: -100.112108
where:
bonds (distance) C4'-P energy: -20.621
bonds (distance) P-C4' energy: -12.723
flat angles C4'-P-C4' energy: -19.632
flat angles P-C4'-P energy: -12.291
tors. eta vs tors. theta energy: -34.846
Dist. restrs. and SS energy: 1.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 463
Temperature: 0.900000
Total energy: -533.122855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.122855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.441493 (E_RNA)
where:
Base-Base interactions energy: -379.384
where: short stacking energy: -145.620
Base-Backbone interact. energy: -1.086
local terms energy: -152.971921
where:
bonds (distance) C4'-P energy: -30.963
bonds (distance) P-C4' energy: -29.101
flat angles C4'-P-C4' energy: -31.954
flat angles P-C4'-P energy: -14.624
tors. eta vs tors. theta energy: -46.329
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 463
Temperature: 0.950000
Total energy: -540.432703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.432703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.429294 (E_RNA)
where:
Base-Base interactions energy: -382.876
where: short stacking energy: -148.193
Base-Backbone interact. energy: -0.005
local terms energy: -159.548445
where:
bonds (distance) C4'-P energy: -27.018
bonds (distance) P-C4' energy: -30.250
flat angles C4'-P-C4' energy: -29.517
flat angles P-C4'-P energy: -25.665
tors. eta vs tors. theta energy: -47.097
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: 3, replica: 4
=====================================
Write number: 463
Temperature: 1.000000
Total energy: -534.683329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.683329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.391308 (E_RNA)
where:
Base-Base interactions energy: -376.194
where: short stacking energy: -155.687
Base-Backbone interact. energy: -0.006
local terms energy: -159.191505
where:
bonds (distance) C4'-P energy: -28.319
bonds (distance) P-C4' energy: -26.332
flat angles C4'-P-C4' energy: -32.974
flat angles P-C4'-P energy: -20.329
tors. eta vs tors. theta energy: -51.238
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: 4, replica: 1
=====================================
Write number: 463
Temperature: 1.050000
Total energy: -532.770794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.770794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.312000 (E_RNA)
where:
Base-Base interactions energy: -378.447
where: short stacking energy: -158.356
Base-Backbone interact. energy: -0.002
local terms energy: -154.862010
where:
bonds (distance) C4'-P energy: -23.531
bonds (distance) P-C4' energy: -24.011
flat angles C4'-P-C4' energy: -32.340
flat angles P-C4'-P energy: -22.837
tors. eta vs tors. theta energy: -52.144
Dist. restrs. and SS energy: 0.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 463
Temperature: 1.100000
Total energy: -520.269614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.269614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.547021 (E_RNA)
where:
Base-Base interactions energy: -378.325
where: short stacking energy: -142.903
Base-Backbone interact. energy: -0.051
local terms energy: -143.011780
where:
bonds (distance) C4'-P energy: -22.243
bonds (distance) P-C4' energy: -25.951
flat angles C4'-P-C4' energy: -28.945
flat angles P-C4'-P energy: -19.130
tors. eta vs tors. theta energy: -46.743
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 463
Temperature: 1.150000
Total energy: -508.240094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.240094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.907633 (E_RNA)
where:
Base-Base interactions energy: -370.675
where: short stacking energy: -140.378
Base-Backbone interact. energy: 0.263
local terms energy: -139.112683
where:
bonds (distance) C4'-P energy: -29.156
bonds (distance) P-C4' energy: -23.714
flat angles C4'-P-C4' energy: -24.653
flat angles P-C4'-P energy: -18.298
tors. eta vs tors. theta energy: -43.292
Dist. restrs. and SS energy: 0.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 463
Temperature: 1.200000
Total energy: -508.895406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.895406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.465500 (E_RNA)
where:
Base-Base interactions energy: -368.235
where: short stacking energy: -144.267
Base-Backbone interact. energy: -0.008
local terms energy: -141.222252
where:
bonds (distance) C4'-P energy: -16.422
bonds (distance) P-C4' energy: -28.007
flat angles C4'-P-C4' energy: -28.574
flat angles P-C4'-P energy: -21.351
tors. eta vs tors. theta energy: -46.868
Dist. restrs. and SS energy: 0.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 463
Temperature: 1.250000
Total energy: -482.543115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.543115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.831824 (E_RNA)
where:
Base-Base interactions energy: -340.011
where: short stacking energy: -124.546
Base-Backbone interact. energy: -0.024
local terms energy: -143.651182
where:
bonds (distance) C4'-P energy: -27.469
bonds (distance) P-C4' energy: -23.588
flat angles C4'-P-C4' energy: -30.908
flat angles P-C4'-P energy: -20.284
tors. eta vs tors. theta energy: -41.402
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 463
Temperature: 1.300000
Total energy: -488.102772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.102772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.188169 (E_RNA)
where:
Base-Base interactions energy: -348.901
where: short stacking energy: -130.215
Base-Backbone interact. energy: -0.007
local terms energy: -140.280247
where:
bonds (distance) C4'-P energy: -21.400
bonds (distance) P-C4' energy: -29.780
flat angles C4'-P-C4' energy: -29.584
flat angles P-C4'-P energy: -12.282
tors. eta vs tors. theta energy: -47.235
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: 10, replica: 7
=====================================
Write number: 463
Temperature: 1.350000
Total energy: -424.002736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.002736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.470285 (E_RNA)
where:
Base-Base interactions energy: -312.098
where: short stacking energy: -119.125
Base-Backbone interact. energy: -0.038
local terms energy: -115.334115
where:
bonds (distance) C4'-P energy: -16.762
bonds (distance) P-C4' energy: -20.812
flat angles C4'-P-C4' energy: -23.013
flat angles P-C4'-P energy: -18.255
tors. eta vs tors. theta energy: -36.492
Dist. restrs. and SS energy: 3.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 464
Temperature: 0.900000
Total energy: -537.037139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.037139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.312690 (E_RNA)
where:
Base-Base interactions energy: -383.159
where: short stacking energy: -150.758
Base-Backbone interact. energy: -0.281
local terms energy: -153.972200
where:
bonds (distance) C4'-P energy: -27.826
bonds (distance) P-C4' energy: -25.238
flat angles C4'-P-C4' energy: -31.446
flat angles P-C4'-P energy: -23.439
tors. eta vs tors. theta energy: -46.023
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 464
Temperature: 0.950000
Total energy: -549.904255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.904255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.726843 (E_RNA)
where:
Base-Base interactions energy: -393.427
where: short stacking energy: -155.732
Base-Backbone interact. energy: -0.001
local terms energy: -157.299081
where:
bonds (distance) C4'-P energy: -30.245
bonds (distance) P-C4' energy: -28.582
flat angles C4'-P-C4' energy: -32.489
flat angles P-C4'-P energy: -16.128
tors. eta vs tors. theta energy: -49.854
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: 3, replica: 1
=====================================
Write number: 464
Temperature: 1.000000
Total energy: -531.366582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.366582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.526693 (E_RNA)
where:
Base-Base interactions energy: -373.967
where: short stacking energy: -143.035
Base-Backbone interact. energy: -0.004
local terms energy: -157.556503
where:
bonds (distance) C4'-P energy: -30.783
bonds (distance) P-C4' energy: -29.990
flat angles C4'-P-C4' energy: -30.234
flat angles P-C4'-P energy: -21.800
tors. eta vs tors. theta energy: -44.749
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 464
Temperature: 1.050000
Total energy: -516.507323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.507323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.952948 (E_RNA)
where:
Base-Base interactions energy: -363.555
where: short stacking energy: -136.446
Base-Backbone interact. energy: -0.013
local terms energy: -153.384234
where:
bonds (distance) C4'-P energy: -27.799
bonds (distance) P-C4' energy: -27.481
flat angles C4'-P-C4' energy: -30.008
flat angles P-C4'-P energy: -21.929
tors. eta vs tors. theta energy: -46.167
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 464
Temperature: 1.100000
Total energy: -520.303277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.303277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.961724 (E_RNA)
where:
Base-Base interactions energy: -372.623
where: short stacking energy: -153.367
Base-Backbone interact. energy: -0.005
local terms energy: -148.333048
where:
bonds (distance) C4'-P energy: -22.348
bonds (distance) P-C4' energy: -23.080
flat angles C4'-P-C4' energy: -32.060
flat angles P-C4'-P energy: -21.889
tors. eta vs tors. theta energy: -48.956
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: 10
=====================================
Write number: 464
Temperature: 1.150000
Total energy: -514.401905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.401905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.316810 (E_RNA)
where:
Base-Base interactions energy: -367.443
where: short stacking energy: -146.219
Base-Backbone interact. energy: -0.050
local terms energy: -147.824013
where:
bonds (distance) C4'-P energy: -22.943
bonds (distance) P-C4' energy: -23.754
flat angles C4'-P-C4' energy: -32.771
flat angles P-C4'-P energy: -22.089
tors. eta vs tors. theta energy: -46.267
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: 5
=====================================
Write number: 464
Temperature: 1.200000
Total energy: -490.317238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.317238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.979580 (E_RNA)
where:
Base-Base interactions energy: -358.140
where: short stacking energy: -136.235
Base-Backbone interact. energy: -0.019
local terms energy: -132.821376
where:
bonds (distance) C4'-P energy: -14.619
bonds (distance) P-C4' energy: -22.478
flat angles C4'-P-C4' energy: -30.134
flat angles P-C4'-P energy: -18.769
tors. eta vs tors. theta energy: -46.821
Dist. restrs. and SS energy: 0.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 464
Temperature: 1.250000
Total energy: -492.324747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.324747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.996069 (E_RNA)
where:
Base-Base interactions energy: -356.652
where: short stacking energy: -138.722
Base-Backbone interact. energy: -0.006
local terms energy: -136.338495
where:
bonds (distance) C4'-P energy: -23.436
bonds (distance) P-C4' energy: -22.976
flat angles C4'-P-C4' energy: -25.359
flat angles P-C4'-P energy: -18.638
tors. eta vs tors. theta energy: -45.930
Dist. restrs. and SS energy: 0.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 464
Temperature: 1.300000
Total energy: -478.972797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.972797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.884225 (E_RNA)
where:
Base-Base interactions energy: -348.020
where: short stacking energy: -133.391
Base-Backbone interact. energy: -0.002
local terms energy: -131.862205
where:
bonds (distance) C4'-P energy: -16.694
bonds (distance) P-C4' energy: -25.681
flat angles C4'-P-C4' energy: -25.374
flat angles P-C4'-P energy: -21.619
tors. eta vs tors. theta energy: -42.495
Dist. restrs. and SS energy: 0.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 464
Temperature: 1.350000
Total energy: -443.550573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.550573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.008387 (E_RNA)
where:
Base-Base interactions energy: -323.630
where: short stacking energy: -121.283
Base-Backbone interact. energy: -0.111
local terms energy: -120.267160
where:
bonds (distance) C4'-P energy: -18.832
bonds (distance) P-C4' energy: -24.716
flat angles C4'-P-C4' energy: -20.374
flat angles P-C4'-P energy: -19.139
tors. eta vs tors. theta energy: -37.206
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 465
Temperature: 0.900000
Total energy: -556.265578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.265578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.521794 (E_RNA)
where:
Base-Base interactions energy: -387.934
where: short stacking energy: -160.605
Base-Backbone interact. energy: -0.214
local terms energy: -168.373403
where:
bonds (distance) C4'-P energy: -30.735
bonds (distance) P-C4' energy: -29.433
flat angles C4'-P-C4' energy: -32.881
flat angles P-C4'-P energy: -26.387
tors. eta vs tors. theta energy: -48.937
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 465
Temperature: 0.950000
Total energy: -544.660198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.660198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.040642 (E_RNA)
where:
Base-Base interactions energy: -385.603
where: short stacking energy: -152.260
Base-Backbone interact. energy: -0.007
local terms energy: -159.430638
where:
bonds (distance) C4'-P energy: -25.981
bonds (distance) P-C4' energy: -26.929
flat angles C4'-P-C4' energy: -31.693
flat angles P-C4'-P energy: -23.677
tors. eta vs tors. theta energy: -51.152
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 465
Temperature: 1.000000
Total energy: -535.130768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.130768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.334793 (E_RNA)
where:
Base-Base interactions energy: -381.005
where: short stacking energy: -152.183
Base-Backbone interact. energy: -0.013
local terms energy: -154.316412
where:
bonds (distance) C4'-P energy: -22.615
bonds (distance) P-C4' energy: -28.101
flat angles C4'-P-C4' energy: -29.714
flat angles P-C4'-P energy: -22.975
tors. eta vs tors. theta energy: -50.911
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 465
Temperature: 1.050000
Total energy: -527.897942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.897942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.167902 (E_RNA)
where:
Base-Base interactions energy: -375.422
where: short stacking energy: -148.210
Base-Backbone interact. energy: -0.012
local terms energy: -152.734084
where:
bonds (distance) C4'-P energy: -26.294
bonds (distance) P-C4' energy: -30.060
flat angles C4'-P-C4' energy: -27.810
flat angles P-C4'-P energy: -23.170
tors. eta vs tors. theta energy: -45.400
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 465
Temperature: 1.100000
Total energy: -515.605776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.605776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.055770 (E_RNA)
where:
Base-Base interactions energy: -367.642
where: short stacking energy: -144.634
Base-Backbone interact. energy: -0.006
local terms energy: -149.452819
where:
bonds (distance) C4'-P energy: -26.668
bonds (distance) P-C4' energy: -22.258
flat angles C4'-P-C4' energy: -30.060
flat angles P-C4'-P energy: -23.082
tors. eta vs tors. theta energy: -47.386
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.046 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 465
Temperature: 1.150000
Total energy: -487.629199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.629199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.982569 (E_RNA)
where:
Base-Base interactions energy: -356.672
where: short stacking energy: -134.863
Base-Backbone interact. energy: -0.030
local terms energy: -131.281261
where:
bonds (distance) C4'-P energy: -26.381
bonds (distance) P-C4' energy: -20.098
flat angles C4'-P-C4' energy: -25.683
flat angles P-C4'-P energy: -16.279
tors. eta vs tors. theta energy: -42.840
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 465
Temperature: 1.200000
Total energy: -482.689020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.689020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.454041 (E_RNA)
where:
Base-Base interactions energy: -348.886
where: short stacking energy: -135.085
Base-Backbone interact. energy: -0.007
local terms energy: -136.450636
where:
bonds (distance) C4'-P energy: -23.742
bonds (distance) P-C4' energy: -22.162
flat angles C4'-P-C4' energy: -24.584
flat angles P-C4'-P energy: -19.967
tors. eta vs tors. theta energy: -45.995
Dist. restrs. and SS energy: 0.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.889 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 465
Temperature: 1.250000
Total energy: -487.055279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.055279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.425176 (E_RNA)
where:
Base-Base interactions energy: -356.098
where: short stacking energy: -138.346
Base-Backbone interact. energy: -0.008
local terms energy: -131.319552
where:
bonds (distance) C4'-P energy: -17.505
bonds (distance) P-C4' energy: -20.514
flat angles C4'-P-C4' energy: -27.989
flat angles P-C4'-P energy: -19.182
tors. eta vs tors. theta energy: -46.129
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 465
Temperature: 1.300000
Total energy: -477.785319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.785319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.967847 (E_RNA)
where:
Base-Base interactions energy: -345.258
where: short stacking energy: -128.090
Base-Backbone interact. energy: -0.081
local terms energy: -132.629149
where:
bonds (distance) C4'-P energy: -17.140
bonds (distance) P-C4' energy: -26.006
flat angles C4'-P-C4' energy: -28.888
flat angles P-C4'-P energy: -19.890
tors. eta vs tors. theta energy: -40.706
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 465
Temperature: 1.350000
Total energy: -462.822927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.822927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.112467 (E_RNA)
where:
Base-Base interactions energy: -341.644
where: short stacking energy: -126.411
Base-Backbone interact. energy: -0.029
local terms energy: -121.439880
where:
bonds (distance) C4'-P energy: -22.480
bonds (distance) P-C4' energy: -19.873
flat angles C4'-P-C4' energy: -25.816
flat angles P-C4'-P energy: -13.057
tors. eta vs tors. theta energy: -40.214
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 466
Temperature: 0.900000
Total energy: -549.765591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.765591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.927843 (E_RNA)
where:
Base-Base interactions energy: -378.902
where: short stacking energy: -151.585
Base-Backbone interact. energy: -0.006
local terms energy: -171.019575
where:
bonds (distance) C4'-P energy: -33.724
bonds (distance) P-C4' energy: -31.149
flat angles C4'-P-C4' energy: -33.505
flat angles P-C4'-P energy: -23.900
tors. eta vs tors. theta energy: -48.742
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 466
Temperature: 0.950000
Total energy: -548.579195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.579195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.009310 (E_RNA)
where:
Base-Base interactions energy: -382.862
where: short stacking energy: -148.284
Base-Backbone interact. energy: -0.239
local terms energy: -165.908663
where:
bonds (distance) C4'-P energy: -29.671
bonds (distance) P-C4' energy: -28.760
flat angles C4'-P-C4' energy: -34.118
flat angles P-C4'-P energy: -24.620
tors. eta vs tors. theta energy: -48.740
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 466
Temperature: 1.000000
Total energy: -540.014667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.014667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.822553 (E_RNA)
where:
Base-Base interactions energy: -385.069
where: short stacking energy: -152.107
Base-Backbone interact. energy: -0.025
local terms energy: -155.728374
where:
bonds (distance) C4'-P energy: -26.105
bonds (distance) P-C4' energy: -33.654
flat angles C4'-P-C4' energy: -29.448
flat angles P-C4'-P energy: -21.046
tors. eta vs tors. theta energy: -45.476
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: 1
=====================================
Write number: 466
Temperature: 1.050000
Total energy: -527.896115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.896115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.074977 (E_RNA)
where:
Base-Base interactions energy: -376.214
where: short stacking energy: -150.186
Base-Backbone interact. energy: -0.002
local terms energy: -153.055230
where:
bonds (distance) C4'-P energy: -28.040
bonds (distance) P-C4' energy: -29.439
flat angles C4'-P-C4' energy: -28.420
flat angles P-C4'-P energy: -20.551
tors. eta vs tors. theta energy: -46.605
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.196 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 466
Temperature: 1.100000
Total energy: -508.681835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.681835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.162829 (E_RNA)
where:
Base-Base interactions energy: -360.433
where: short stacking energy: -145.665
Base-Backbone interact. energy: -0.185
local terms energy: -148.545207
where:
bonds (distance) C4'-P energy: -23.199
bonds (distance) P-C4' energy: -27.818
flat angles C4'-P-C4' energy: -29.167
flat angles P-C4'-P energy: -22.640
tors. eta vs tors. theta energy: -45.721
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: 6, replica: 5
=====================================
Write number: 466
Temperature: 1.150000
Total energy: -498.716799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.716799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.176621 (E_RNA)
where:
Base-Base interactions energy: -354.686
where: short stacking energy: -140.022
Base-Backbone interact. energy: 0.875
local terms energy: -145.365267
where:
bonds (distance) C4'-P energy: -29.825
bonds (distance) P-C4' energy: -28.306
flat angles C4'-P-C4' energy: -26.491
flat angles P-C4'-P energy: -14.987
tors. eta vs tors. theta energy: -45.757
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 466
Temperature: 1.200000
Total energy: -506.701351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.701351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.032335 (E_RNA)
where:
Base-Base interactions energy: -365.477
where: short stacking energy: -142.174
Base-Backbone interact. energy: -0.001
local terms energy: -141.553914
where:
bonds (distance) C4'-P energy: -20.828
bonds (distance) P-C4' energy: -31.621
flat angles C4'-P-C4' energy: -25.270
flat angles P-C4'-P energy: -19.868
tors. eta vs tors. theta energy: -43.966
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 466
Temperature: 1.250000
Total energy: -482.671810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.671810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.151823 (E_RNA)
where:
Base-Base interactions energy: -344.959
where: short stacking energy: -132.213
Base-Backbone interact. energy: -0.108
local terms energy: -138.085404
where:
bonds (distance) C4'-P energy: -28.899
bonds (distance) P-C4' energy: -16.717
flat angles C4'-P-C4' energy: -29.790
flat angles P-C4'-P energy: -19.176
tors. eta vs tors. theta energy: -43.503
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 466
Temperature: 1.300000
Total energy: -468.377990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.377990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.804728 (E_RNA)
where:
Base-Base interactions energy: -334.347
where: short stacking energy: -127.345
Base-Backbone interact. energy: -0.125
local terms energy: -134.332341
where:
bonds (distance) C4'-P energy: -23.048
bonds (distance) P-C4' energy: -25.171
flat angles C4'-P-C4' energy: -27.474
flat angles P-C4'-P energy: -18.127
tors. eta vs tors. theta energy: -40.512
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: 10, replica: 8
=====================================
Write number: 466
Temperature: 1.350000
Total energy: -481.742972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.742972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.265765 (E_RNA)
where:
Base-Base interactions energy: -349.914
where: short stacking energy: -135.363
Base-Backbone interact. energy: 1.319
local terms energy: -133.671031
where:
bonds (distance) C4'-P energy: -26.659
bonds (distance) P-C4' energy: -13.330
flat angles C4'-P-C4' energy: -28.635
flat angles P-C4'-P energy: -20.348
tors. eta vs tors. theta energy: -44.699
Dist. restrs. and SS energy: 0.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 467
Temperature: 0.900000
Total energy: -554.989845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.989845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.180821 (E_RNA)
where:
Base-Base interactions energy: -383.920
where: short stacking energy: -152.117
Base-Backbone interact. energy: -0.003
local terms energy: -171.257983
where:
bonds (distance) C4'-P energy: -26.089
bonds (distance) P-C4' energy: -34.145
flat angles C4'-P-C4' energy: -33.585
flat angles P-C4'-P energy: -27.043
tors. eta vs tors. theta energy: -50.395
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 467
Temperature: 0.950000
Total energy: -540.016908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.016908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.183123 (E_RNA)
where:
Base-Base interactions energy: -386.938
where: short stacking energy: -149.165
Base-Backbone interact. energy: 0.299
local terms energy: -153.544204
where:
bonds (distance) C4'-P energy: -28.843
bonds (distance) P-C4' energy: -24.417
flat angles C4'-P-C4' energy: -30.551
flat angles P-C4'-P energy: -23.797
tors. eta vs tors. theta energy: -45.937
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 467
Temperature: 1.000000
Total energy: -525.263433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.263433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.732560 (E_RNA)
where:
Base-Base interactions energy: -366.995
where: short stacking energy: -145.910
Base-Backbone interact. energy: -0.050
local terms energy: -158.687920
where:
bonds (distance) C4'-P energy: -29.912
bonds (distance) P-C4' energy: -31.931
flat angles C4'-P-C4' energy: -28.038
flat angles P-C4'-P energy: -22.724
tors. eta vs tors. theta energy: -46.083
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 467
Temperature: 1.050000
Total energy: -529.702670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.702670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.976252 (E_RNA)
where:
Base-Base interactions energy: -368.652
where: short stacking energy: -148.721
Base-Backbone interact. energy: -0.596
local terms energy: -160.728534
where:
bonds (distance) C4'-P energy: -30.142
bonds (distance) P-C4' energy: -25.938
flat angles C4'-P-C4' energy: -31.378
flat angles P-C4'-P energy: -22.762
tors. eta vs tors. theta energy: -50.509
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: 5, replica: 4
=====================================
Write number: 467
Temperature: 1.100000
Total energy: -519.778547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.778547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.382264 (E_RNA)
where:
Base-Base interactions energy: -361.873
where: short stacking energy: -141.223
Base-Backbone interact. energy: -0.032
local terms energy: -158.477250
where:
bonds (distance) C4'-P energy: -29.832
bonds (distance) P-C4' energy: -32.592
flat angles C4'-P-C4' energy: -26.380
flat angles P-C4'-P energy: -22.738
tors. eta vs tors. theta energy: -46.936
Dist. restrs. and SS energy: 0.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 467
Temperature: 1.150000
Total energy: -512.031933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.031933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.351984 (E_RNA)
where:
Base-Base interactions energy: -363.370
where: short stacking energy: -139.287
Base-Backbone interact. energy: -0.005
local terms energy: -148.977026
where:
bonds (distance) C4'-P energy: -28.296
bonds (distance) P-C4' energy: -22.036
flat angles C4'-P-C4' energy: -27.069
flat angles P-C4'-P energy: -22.700
tors. eta vs tors. theta energy: -48.876
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 467
Temperature: 1.200000
Total energy: -484.171825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.171825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.931227 (E_RNA)
where:
Base-Base interactions energy: -344.179
where: short stacking energy: -128.954
Base-Backbone interact. energy: 1.757
local terms energy: -142.509078
where:
bonds (distance) C4'-P energy: -25.125
bonds (distance) P-C4' energy: -29.519
flat angles C4'-P-C4' energy: -26.346
flat angles P-C4'-P energy: -17.420
tors. eta vs tors. theta energy: -44.099
Dist. restrs. and SS energy: 0.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 467
Temperature: 1.250000
Total energy: -476.914270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.914270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.209884 (E_RNA)
where:
Base-Base interactions energy: -338.581
where: short stacking energy: -130.019
Base-Backbone interact. energy: -0.013
local terms energy: -138.628158
where:
bonds (distance) C4'-P energy: -26.937
bonds (distance) P-C4' energy: -18.801
flat angles C4'-P-C4' energy: -29.114
flat angles P-C4'-P energy: -23.521
tors. eta vs tors. theta energy: -40.256
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 467
Temperature: 1.300000
Total energy: -470.082334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.082334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.386166 (E_RNA)
where:
Base-Base interactions energy: -342.705
where: short stacking energy: -136.572
Base-Backbone interact. energy: -0.014
local terms energy: -128.027219
where:
bonds (distance) C4'-P energy: -14.597
bonds (distance) P-C4' energy: -26.290
flat angles C4'-P-C4' energy: -22.427
flat angles P-C4'-P energy: -23.640
tors. eta vs tors. theta energy: -41.073
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 467
Temperature: 1.350000
Total energy: -465.384307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.384307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.028412 (E_RNA)
where:
Base-Base interactions energy: -330.833
where: short stacking energy: -119.648
Base-Backbone interact. energy: -0.068
local terms energy: -135.127637
where:
bonds (distance) C4'-P energy: -25.146
bonds (distance) P-C4' energy: -24.133
flat angles C4'-P-C4' energy: -25.632
flat angles P-C4'-P energy: -19.460
tors. eta vs tors. theta energy: -40.756
Dist. restrs. and SS energy: 0.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 468
Temperature: 0.900000
Total energy: -558.815879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.815879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.049305 (E_RNA)
where:
Base-Base interactions energy: -391.995
where: short stacking energy: -161.601
Base-Backbone interact. energy: -0.019
local terms energy: -167.034927
where:
bonds (distance) C4'-P energy: -29.858
bonds (distance) P-C4' energy: -30.656
flat angles C4'-P-C4' energy: -31.931
flat angles P-C4'-P energy: -23.598
tors. eta vs tors. theta energy: -50.992
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 468
Temperature: 0.950000
Total energy: -551.117600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.117600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.790185 (E_RNA)
where:
Base-Base interactions energy: -384.354
where: short stacking energy: -152.652
Base-Backbone interact. energy: -0.246
local terms energy: -167.189448
where:
bonds (distance) C4'-P energy: -28.426
bonds (distance) P-C4' energy: -30.866
flat angles C4'-P-C4' energy: -32.227
flat angles P-C4'-P energy: -23.113
tors. eta vs tors. theta energy: -52.559
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: 1
=====================================
Write number: 468
Temperature: 1.000000
Total energy: -533.881192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.881192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.016881 (E_RNA)
where:
Base-Base interactions energy: -378.478
where: short stacking energy: -144.136
Base-Backbone interact. energy: -0.180
local terms energy: -155.359511
where:
bonds (distance) C4'-P energy: -24.911
bonds (distance) P-C4' energy: -29.237
flat angles C4'-P-C4' energy: -31.217
flat angles P-C4'-P energy: -20.606
tors. eta vs tors. theta energy: -49.388
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 468
Temperature: 1.050000
Total energy: -519.294277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.294277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.567782 (E_RNA)
where:
Base-Base interactions energy: -375.278
where: short stacking energy: -149.127
Base-Backbone interact. energy: -0.012
local terms energy: -144.277794
where:
bonds (distance) C4'-P energy: -23.134
bonds (distance) P-C4' energy: -30.753
flat angles C4'-P-C4' energy: -26.721
flat angles P-C4'-P energy: -20.224
tors. eta vs tors. theta energy: -43.446
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: 5, replica: 9
=====================================
Write number: 468
Temperature: 1.100000
Total energy: -512.819301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.819301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.348097 (E_RNA)
where:
Base-Base interactions energy: -367.383
where: short stacking energy: -145.576
Base-Backbone interact. energy: -0.228
local terms energy: -145.737299
where:
bonds (distance) C4'-P energy: -26.135
bonds (distance) P-C4' energy: -24.622
flat angles C4'-P-C4' energy: -31.671
flat angles P-C4'-P energy: -17.980
tors. eta vs tors. theta energy: -45.329
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: 6, replica: 4
=====================================
Write number: 468
Temperature: 1.150000
Total energy: -504.648417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.648417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.559203 (E_RNA)
where:
Base-Base interactions energy: -359.718
where: short stacking energy: -139.156
Base-Backbone interact. energy: -0.004
local terms energy: -145.837379
where:
bonds (distance) C4'-P energy: -24.127
bonds (distance) P-C4' energy: -23.935
flat angles C4'-P-C4' energy: -30.223
flat angles P-C4'-P energy: -23.092
tors. eta vs tors. theta energy: -44.460
Dist. restrs. and SS energy: 0.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 468
Temperature: 1.200000
Total energy: -486.784733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.784733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.204254 (E_RNA)
where:
Base-Base interactions energy: -354.943
where: short stacking energy: -138.417
Base-Backbone interact. energy: -0.092
local terms energy: -132.168996
where:
bonds (distance) C4'-P energy: -18.749
bonds (distance) P-C4' energy: -26.810
flat angles C4'-P-C4' energy: -27.679
flat angles P-C4'-P energy: -18.827
tors. eta vs tors. theta energy: -40.103
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: 5
=====================================
Write number: 468
Temperature: 1.250000
Total energy: -484.949291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.949291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.421399 (E_RNA)
where:
Base-Base interactions energy: -355.286
where: short stacking energy: -132.477
Base-Backbone interact. energy: -0.024
local terms energy: -130.111480
where:
bonds (distance) C4'-P energy: -17.006
bonds (distance) P-C4' energy: -18.585
flat angles C4'-P-C4' energy: -28.775
flat angles P-C4'-P energy: -18.088
tors. eta vs tors. theta energy: -47.658
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 468
Temperature: 1.300000
Total energy: -490.523754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.523754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.628351 (E_RNA)
where:
Base-Base interactions energy: -359.254
where: short stacking energy: -134.839
Base-Backbone interact. energy: 3.556
local terms energy: -134.930777
where:
bonds (distance) C4'-P energy: -26.725
bonds (distance) P-C4' energy: -22.979
flat angles C4'-P-C4' energy: -29.071
flat angles P-C4'-P energy: -16.135
tors. eta vs tors. theta energy: -40.021
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 468
Temperature: 1.350000
Total energy: -468.746570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.746570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.339574 (E_RNA)
where:
Base-Base interactions energy: -340.724
where: short stacking energy: -129.436
Base-Backbone interact. energy: -0.299
local terms energy: -128.316326
where:
bonds (distance) C4'-P energy: -19.742
bonds (distance) P-C4' energy: -26.069
flat angles C4'-P-C4' energy: -23.396
flat angles P-C4'-P energy: -15.743
tors. eta vs tors. theta energy: -43.366
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 469
Temperature: 0.900000
Total energy: -551.989322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.989322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.013438 (E_RNA)
where:
Base-Base interactions energy: -391.487
where: short stacking energy: -150.106
Base-Backbone interact. energy: -0.020
local terms energy: -161.507006
where:
bonds (distance) C4'-P energy: -28.052
bonds (distance) P-C4' energy: -26.727
flat angles C4'-P-C4' energy: -30.592
flat angles P-C4'-P energy: -27.466
tors. eta vs tors. theta energy: -48.670
Dist. restrs. and SS energy: 1.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 469
Temperature: 0.950000
Total energy: -543.598564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.598564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.843673 (E_RNA)
where:
Base-Base interactions energy: -384.328
where: short stacking energy: -145.791
Base-Backbone interact. energy: -0.003
local terms energy: -159.512641
where:
bonds (distance) C4'-P energy: -33.935
bonds (distance) P-C4' energy: -24.270
flat angles C4'-P-C4' energy: -28.876
flat angles P-C4'-P energy: -22.571
tors. eta vs tors. theta energy: -49.862
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 469
Temperature: 1.000000
Total energy: -541.490138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.490138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.570802 (E_RNA)
where:
Base-Base interactions energy: -377.615
where: short stacking energy: -149.109
Base-Backbone interact. energy: -0.755
local terms energy: -163.200566
where:
bonds (distance) C4'-P energy: -29.298
bonds (distance) P-C4' energy: -27.920
flat angles C4'-P-C4' energy: -32.724
flat angles P-C4'-P energy: -24.827
tors. eta vs tors. theta energy: -48.430
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 469
Temperature: 1.050000
Total energy: -518.887692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.887692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.250205 (E_RNA)
where:
Base-Base interactions energy: -367.813
where: short stacking energy: -149.842
Base-Backbone interact. energy: -0.036
local terms energy: -151.400666
where:
bonds (distance) C4'-P energy: -27.684
bonds (distance) P-C4' energy: -24.965
flat angles C4'-P-C4' energy: -30.962
flat angles P-C4'-P energy: -17.802
tors. eta vs tors. theta energy: -49.988
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 469
Temperature: 1.100000
Total energy: -497.442725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.442725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.535599 (E_RNA)
where:
Base-Base interactions energy: -348.309
where: short stacking energy: -133.678
Base-Backbone interact. energy: -0.096
local terms energy: -149.130435
where:
bonds (distance) C4'-P energy: -29.692
bonds (distance) P-C4' energy: -23.816
flat angles C4'-P-C4' energy: -31.164
flat angles P-C4'-P energy: -20.741
tors. eta vs tors. theta energy: -43.717
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 469
Temperature: 1.150000
Total energy: -512.482149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.482149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.172523 (E_RNA)
where:
Base-Base interactions energy: -382.205
where: short stacking energy: -143.467
Base-Backbone interact. energy: -0.017
local terms energy: -132.558402
where:
bonds (distance) C4'-P energy: -18.277
bonds (distance) P-C4' energy: -25.217
flat angles C4'-P-C4' energy: -27.168
flat angles P-C4'-P energy: -16.436
tors. eta vs tors. theta energy: -45.460
Dist. restrs. and SS energy: 0.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.608 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 469
Temperature: 1.200000
Total energy: -507.501610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.501610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.817838 (E_RNA)
where:
Base-Base interactions energy: -364.518
where: short stacking energy: -146.870
Base-Backbone interact. energy: -0.015
local terms energy: -143.284964
where:
bonds (distance) C4'-P energy: -18.842
bonds (distance) P-C4' energy: -19.268
flat angles C4'-P-C4' energy: -31.370
flat angles P-C4'-P energy: -23.808
tors. eta vs tors. theta energy: -49.997
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 469
Temperature: 1.250000
Total energy: -481.718666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.718666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.780209 (E_RNA)
where:
Base-Base interactions energy: -350.885
where: short stacking energy: -132.805
Base-Backbone interact. energy: -0.787
local terms energy: -130.108401
where:
bonds (distance) C4'-P energy: -22.205
bonds (distance) P-C4' energy: -22.175
flat angles C4'-P-C4' energy: -23.063
flat angles P-C4'-P energy: -16.952
tors. eta vs tors. theta energy: -45.713
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 469
Temperature: 1.300000
Total energy: -467.755344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.755344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.003694 (E_RNA)
where:
Base-Base interactions energy: -341.009
where: short stacking energy: -132.546
Base-Backbone interact. energy: -0.064
local terms energy: -129.834202
where:
bonds (distance) C4'-P energy: -20.153
bonds (distance) P-C4' energy: -25.372
flat angles C4'-P-C4' energy: -17.679
flat angles P-C4'-P energy: -22.350
tors. eta vs tors. theta energy: -44.280
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.904 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 469
Temperature: 1.350000
Total energy: -470.233086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.233086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.883674 (E_RNA)
where:
Base-Base interactions energy: -329.928
where: short stacking energy: -126.016
Base-Backbone interact. energy: -0.595
local terms energy: -140.360710
where:
bonds (distance) C4'-P energy: -20.236
bonds (distance) P-C4' energy: -27.318
flat angles C4'-P-C4' energy: -24.708
flat angles P-C4'-P energy: -25.947
tors. eta vs tors. theta energy: -42.152
Dist. restrs. and SS energy: 0.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 470
Temperature: 0.900000
Total energy: -548.370211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.370211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.626699 (E_RNA)
where:
Base-Base interactions energy: -383.734
where: short stacking energy: -152.388
Base-Backbone interact. energy: -0.003
local terms energy: -164.889781
where:
bonds (distance) C4'-P energy: -29.091
bonds (distance) P-C4' energy: -28.806
flat angles C4'-P-C4' energy: -33.237
flat angles P-C4'-P energy: -21.522
tors. eta vs tors. theta energy: -52.234
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 470
Temperature: 0.950000
Total energy: -545.991845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.991845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.348225 (E_RNA)
where:
Base-Base interactions energy: -385.846
where: short stacking energy: -155.780
Base-Backbone interact. energy: -0.000
local terms energy: -160.502168
where:
bonds (distance) C4'-P energy: -29.024
bonds (distance) P-C4' energy: -25.386
flat angles C4'-P-C4' energy: -33.057
flat angles P-C4'-P energy: -24.587
tors. eta vs tors. theta energy: -48.449
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: 3, replica: 1
=====================================
Write number: 470
Temperature: 1.000000
Total energy: -532.096592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.096592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.857686 (E_RNA)
where:
Base-Base interactions energy: -384.008
where: short stacking energy: -156.499
Base-Backbone interact. energy: -0.002
local terms energy: -149.359900
where:
bonds (distance) C4'-P energy: -26.099
bonds (distance) P-C4' energy: -21.156
flat angles C4'-P-C4' energy: -31.018
flat angles P-C4'-P energy: -22.005
tors. eta vs tors. theta energy: -49.081
Dist. restrs. and SS energy: 0.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 470
Temperature: 1.050000
Total energy: -525.519659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.519659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.636236 (E_RNA)
where:
Base-Base interactions energy: -366.968
where: short stacking energy: -144.903
Base-Backbone interact. energy: -0.002
local terms energy: -158.666108
where:
bonds (distance) C4'-P energy: -24.694
bonds (distance) P-C4' energy: -27.694
flat angles C4'-P-C4' energy: -32.268
flat angles P-C4'-P energy: -25.553
tors. eta vs tors. theta energy: -48.457
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 470
Temperature: 1.100000
Total energy: -520.304702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.304702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.542300 (E_RNA)
where:
Base-Base interactions energy: -378.008
where: short stacking energy: -150.586
Base-Backbone interact. energy: -0.001
local terms energy: -142.533704
where:
bonds (distance) C4'-P energy: -28.988
bonds (distance) P-C4' energy: -23.030
flat angles C4'-P-C4' energy: -25.273
flat angles P-C4'-P energy: -17.795
tors. eta vs tors. theta energy: -47.448
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 470
Temperature: 1.150000
Total energy: -505.682946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.682946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.119635 (E_RNA)
where:
Base-Base interactions energy: -355.174
where: short stacking energy: -138.250
Base-Backbone interact. energy: -0.088
local terms energy: -150.858033
where:
bonds (distance) C4'-P energy: -28.512
bonds (distance) P-C4' energy: -27.470
flat angles C4'-P-C4' energy: -31.718
flat angles P-C4'-P energy: -18.141
tors. eta vs tors. theta energy: -45.018
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 470
Temperature: 1.200000
Total energy: -489.081675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.081675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.637532 (E_RNA)
where:
Base-Base interactions energy: -353.121
where: short stacking energy: -140.843
Base-Backbone interact. energy: -0.157
local terms energy: -136.360170
where:
bonds (distance) C4'-P energy: -15.466
bonds (distance) P-C4' energy: -27.609
flat angles C4'-P-C4' energy: -29.355
flat angles P-C4'-P energy: -19.225
tors. eta vs tors. theta energy: -44.706
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: 8, replica: 8
=====================================
Write number: 470
Temperature: 1.250000
Total energy: -476.667710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.667710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.578195 (E_RNA)
where:
Base-Base interactions energy: -344.603
where: short stacking energy: -128.806
Base-Backbone interact. energy: 0.328
local terms energy: -134.392198
where:
bonds (distance) C4'-P energy: -28.561
bonds (distance) P-C4' energy: -23.202
flat angles C4'-P-C4' energy: -24.586
flat angles P-C4'-P energy: -18.245
tors. eta vs tors. theta energy: -39.798
Dist. restrs. and SS energy: 0.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.089 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 470
Temperature: 1.300000
Total energy: -460.034740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.034740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.884561 (E_RNA)
where:
Base-Base interactions energy: -341.668
where: short stacking energy: -127.843
Base-Backbone interact. energy: -0.003
local terms energy: -120.213840
where:
bonds (distance) C4'-P energy: -23.477
bonds (distance) P-C4' energy: -13.074
flat angles C4'-P-C4' energy: -24.745
flat angles P-C4'-P energy: -11.198
tors. eta vs tors. theta energy: -47.719
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: 10, replica: 5
=====================================
Write number: 470
Temperature: 1.350000
Total energy: -476.080082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.080082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.325538 (E_RNA)
where:
Base-Base interactions energy: -343.587
where: short stacking energy: -130.140
Base-Backbone interact. energy: -0.202
local terms energy: -134.562673
where:
bonds (distance) C4'-P energy: -17.938
bonds (distance) P-C4' energy: -26.361
flat angles C4'-P-C4' energy: -27.280
flat angles P-C4'-P energy: -16.279
tors. eta vs tors. theta energy: -46.705
Dist. restrs. and SS energy: 2.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 471
Temperature: 0.900000
Total energy: -558.132803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.132803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.653215 (E_RNA)
where:
Base-Base interactions energy: -388.411
where: short stacking energy: -154.305
Base-Backbone interact. energy: -0.002
local terms energy: -170.240631
where:
bonds (distance) C4'-P energy: -30.326
bonds (distance) P-C4' energy: -28.740
flat angles C4'-P-C4' energy: -35.587
flat angles P-C4'-P energy: -23.598
tors. eta vs tors. theta energy: -51.990
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 471
Temperature: 0.950000
Total energy: -550.510656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.510656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.945547 (E_RNA)
where:
Base-Base interactions energy: -390.729
where: short stacking energy: -152.016
Base-Backbone interact. energy: -0.001
local terms energy: -160.214682
where:
bonds (distance) C4'-P energy: -25.841
bonds (distance) P-C4' energy: -27.420
flat angles C4'-P-C4' energy: -32.444
flat angles P-C4'-P energy: -25.162
tors. eta vs tors. theta energy: -49.347
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 471
Temperature: 1.000000
Total energy: -545.360908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.360908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.550444 (E_RNA)
where:
Base-Base interactions energy: -377.692
where: short stacking energy: -146.195
Base-Backbone interact. energy: -0.007
local terms energy: -167.850996
where:
bonds (distance) C4'-P energy: -29.111
bonds (distance) P-C4' energy: -33.182
flat angles C4'-P-C4' energy: -31.969
flat angles P-C4'-P energy: -24.984
tors. eta vs tors. theta energy: -48.605
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 471
Temperature: 1.050000
Total energy: -522.452622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.452622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.592693 (E_RNA)
where:
Base-Base interactions energy: -371.864
where: short stacking energy: -149.059
Base-Backbone interact. energy: -0.001
local terms energy: -150.726995
where:
bonds (distance) C4'-P energy: -26.735
bonds (distance) P-C4' energy: -22.396
flat angles C4'-P-C4' energy: -31.031
flat angles P-C4'-P energy: -23.143
tors. eta vs tors. theta energy: -47.423
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 471
Temperature: 1.100000
Total energy: -519.903331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.903331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.380345 (E_RNA)
where:
Base-Base interactions energy: -375.658
where: short stacking energy: -142.835
Base-Backbone interact. energy: -0.005
local terms energy: -144.716910
where:
bonds (distance) C4'-P energy: -20.761
bonds (distance) P-C4' energy: -24.483
flat angles C4'-P-C4' energy: -30.929
flat angles P-C4'-P energy: -20.229
tors. eta vs tors. theta energy: -48.315
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 471
Temperature: 1.150000
Total energy: -497.164672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.164672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.509865 (E_RNA)
where:
Base-Base interactions energy: -361.963
where: short stacking energy: -138.560
Base-Backbone interact. energy: -0.022
local terms energy: -135.525577
where:
bonds (distance) C4'-P energy: -22.164
bonds (distance) P-C4' energy: -17.488
flat angles C4'-P-C4' energy: -29.133
flat angles P-C4'-P energy: -23.203
tors. eta vs tors. theta energy: -43.538
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: 7, replica: 4
=====================================
Write number: 471
Temperature: 1.200000
Total energy: -501.562517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.562517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.890762 (E_RNA)
where:
Base-Base interactions energy: -360.486
where: short stacking energy: -142.610
Base-Backbone interact. energy: -0.008
local terms energy: -144.376697
where:
bonds (distance) C4'-P energy: -27.211
bonds (distance) P-C4' energy: -21.690
flat angles C4'-P-C4' energy: -26.982
flat angles P-C4'-P energy: -22.002
tors. eta vs tors. theta energy: -46.492
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.980 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 471
Temperature: 1.250000
Total energy: -494.570455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.570455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.059132 (E_RNA)
where:
Base-Base interactions energy: -359.078
where: short stacking energy: -142.492
Base-Backbone interact. energy: -0.002
local terms energy: -135.979794
where:
bonds (distance) C4'-P energy: -20.165
bonds (distance) P-C4' energy: -26.236
flat angles C4'-P-C4' energy: -28.185
flat angles P-C4'-P energy: -17.356
tors. eta vs tors. theta energy: -44.037
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 471
Temperature: 1.300000
Total energy: -476.180598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.180598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.835346 (E_RNA)
where:
Base-Base interactions energy: -342.938
where: short stacking energy: -127.759
Base-Backbone interact. energy: -0.043
local terms energy: -135.072447
where:
bonds (distance) C4'-P energy: -22.015
bonds (distance) P-C4' energy: -30.710
flat angles C4'-P-C4' energy: -25.699
flat angles P-C4'-P energy: -16.975
tors. eta vs tors. theta energy: -39.672
Dist. restrs. and SS energy: 0.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.217 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 471
Temperature: 1.350000
Total energy: -466.550263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.550263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.773964 (E_RNA)
where:
Base-Base interactions energy: -338.992
where: short stacking energy: -128.061
Base-Backbone interact. energy: -0.014
local terms energy: -129.219127
where:
bonds (distance) C4'-P energy: -21.945
bonds (distance) P-C4' energy: -24.407
flat angles C4'-P-C4' energy: -28.995
flat angles P-C4'-P energy: -13.808
tors. eta vs tors. theta energy: -40.064
Dist. restrs. and SS energy: 1.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 472
Temperature: 0.900000
Total energy: -548.762348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.762348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.825325 (E_RNA)
where:
Base-Base interactions energy: -387.085
where: short stacking energy: -151.992
Base-Backbone interact. energy: -0.004
local terms energy: -161.735531
where:
bonds (distance) C4'-P energy: -28.221
bonds (distance) P-C4' energy: -30.627
flat angles C4'-P-C4' energy: -29.498
flat angles P-C4'-P energy: -26.699
tors. eta vs tors. theta energy: -46.691
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 472
Temperature: 0.950000
Total energy: -543.255242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.255242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.848195 (E_RNA)
where:
Base-Base interactions energy: -382.363
where: short stacking energy: -155.341
Base-Backbone interact. energy: -0.060
local terms energy: -161.425137
where:
bonds (distance) C4'-P energy: -26.189
bonds (distance) P-C4' energy: -30.202
flat angles C4'-P-C4' energy: -31.565
flat angles P-C4'-P energy: -23.972
tors. eta vs tors. theta energy: -49.497
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 472
Temperature: 1.000000
Total energy: -532.465887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.465887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.769142 (E_RNA)
where:
Base-Base interactions energy: -380.392
where: short stacking energy: -155.084
Base-Backbone interact. energy: 0.360
local terms energy: -152.736901
where:
bonds (distance) C4'-P energy: -26.362
bonds (distance) P-C4' energy: -22.730
flat angles C4'-P-C4' energy: -33.150
flat angles P-C4'-P energy: -23.819
tors. eta vs tors. theta energy: -46.676
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 472
Temperature: 1.050000
Total energy: -516.793657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.793657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.098111 (E_RNA)
where:
Base-Base interactions energy: -374.636
where: short stacking energy: -141.888
Base-Backbone interact. energy: -0.014
local terms energy: -142.448599
where:
bonds (distance) C4'-P energy: -20.493
bonds (distance) P-C4' energy: -23.830
flat angles C4'-P-C4' energy: -29.442
flat angles P-C4'-P energy: -23.338
tors. eta vs tors. theta energy: -45.346
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 472
Temperature: 1.100000
Total energy: -508.807626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.807626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.061334 (E_RNA)
where:
Base-Base interactions energy: -362.976
where: short stacking energy: -136.403
Base-Backbone interact. energy: -0.001
local terms energy: -146.205157
where:
bonds (distance) C4'-P energy: -15.032
bonds (distance) P-C4' energy: -26.170
flat angles C4'-P-C4' energy: -30.435
flat angles P-C4'-P energy: -28.027
tors. eta vs tors. theta energy: -46.540
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 472
Temperature: 1.150000
Total energy: -509.014450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.014450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.127645 (E_RNA)
where:
Base-Base interactions energy: -365.518
where: short stacking energy: -141.331
Base-Backbone interact. energy: -0.196
local terms energy: -147.211460
where:
bonds (distance) C4'-P energy: -25.881
bonds (distance) P-C4' energy: -22.065
flat angles C4'-P-C4' energy: -28.615
flat angles P-C4'-P energy: -22.233
tors. eta vs tors. theta energy: -48.419
Dist. restrs. and SS energy: 2.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.798 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 472
Temperature: 1.200000
Total energy: -519.558709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.558709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.758378 (E_RNA)
where:
Base-Base interactions energy: -372.619
where: short stacking energy: -151.056
Base-Backbone interact. energy: -0.006
local terms energy: -150.883221
where:
bonds (distance) C4'-P energy: -20.848
bonds (distance) P-C4' energy: -22.694
flat angles C4'-P-C4' energy: -33.360
flat angles P-C4'-P energy: -24.878
tors. eta vs tors. theta energy: -49.103
Dist. restrs. and SS energy: 1.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.749 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 472
Temperature: 1.250000
Total energy: -491.330315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.330315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.650818 (E_RNA)
where:
Base-Base interactions energy: -342.824
where: short stacking energy: -134.044
Base-Backbone interact. energy: -0.003
local terms energy: -148.823556
where:
bonds (distance) C4'-P energy: -21.379
bonds (distance) P-C4' energy: -28.355
flat angles C4'-P-C4' energy: -31.388
flat angles P-C4'-P energy: -25.919
tors. eta vs tors. theta energy: -41.782
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: 9, replica: 5
=====================================
Write number: 472
Temperature: 1.300000
Total energy: -478.093734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.093734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.030837 (E_RNA)
where:
Base-Base interactions energy: -338.463
where: short stacking energy: -133.170
Base-Backbone interact. energy: -0.161
local terms energy: -141.183804
where:
bonds (distance) C4'-P energy: -28.837
bonds (distance) P-C4' energy: -23.244
flat angles C4'-P-C4' energy: -28.281
flat angles P-C4'-P energy: -17.059
tors. eta vs tors. theta energy: -43.763
Dist. restrs. and SS energy: 0.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 472
Temperature: 1.350000
Total energy: -469.022228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.022228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.008559 (E_RNA)
where:
Base-Base interactions energy: -329.960
where: short stacking energy: -132.719
Base-Backbone interact. energy: -0.647
local terms energy: -140.323742
where:
bonds (distance) C4'-P energy: -19.658
bonds (distance) P-C4' energy: -31.508
flat angles C4'-P-C4' energy: -26.538
flat angles P-C4'-P energy: -17.072
tors. eta vs tors. theta energy: -45.548
Dist. restrs. and SS energy: 0.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.922 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 473
Temperature: 0.900000
Total energy: -543.996663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.996663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.827695 (E_RNA)
where:
Base-Base interactions energy: -385.225
where: short stacking energy: -152.834
Base-Backbone interact. energy: -0.006
local terms energy: -159.786858
where:
bonds (distance) C4'-P energy: -28.862
bonds (distance) P-C4' energy: -26.190
flat angles C4'-P-C4' energy: -31.840
flat angles P-C4'-P energy: -23.487
tors. eta vs tors. theta energy: -49.407
Dist. restrs. and SS energy: 0.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 473
Temperature: 0.950000
Total energy: -546.661056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.661056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.911956 (E_RNA)
where:
Base-Base interactions energy: -386.994
where: short stacking energy: -153.833
Base-Backbone interact. energy: -0.075
local terms energy: -161.446612
where:
bonds (distance) C4'-P energy: -28.346
bonds (distance) P-C4' energy: -25.590
flat angles C4'-P-C4' energy: -33.010
flat angles P-C4'-P energy: -24.456
tors. eta vs tors. theta energy: -50.046
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.604 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 473
Temperature: 1.000000
Total energy: -526.533180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.533180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.709932 (E_RNA)
where:
Base-Base interactions energy: -374.327
where: short stacking energy: -147.084
Base-Backbone interact. energy: -0.613
local terms energy: -151.770492
where:
bonds (distance) C4'-P energy: -24.204
bonds (distance) P-C4' energy: -27.808
flat angles C4'-P-C4' energy: -30.778
flat angles P-C4'-P energy: -21.380
tors. eta vs tors. theta energy: -47.600
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 473
Temperature: 1.050000
Total energy: -520.346633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.346633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.582695 (E_RNA)
where:
Base-Base interactions energy: -364.431
where: short stacking energy: -145.092
Base-Backbone interact. energy: 1.787
local terms energy: -157.938759
where:
bonds (distance) C4'-P energy: -34.146
bonds (distance) P-C4' energy: -32.462
flat angles C4'-P-C4' energy: -29.759
flat angles P-C4'-P energy: -21.020
tors. eta vs tors. theta energy: -40.552
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: 9
=====================================
Write number: 473
Temperature: 1.100000
Total energy: -512.870691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.870691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.123580 (E_RNA)
where:
Base-Base interactions energy: -362.241
where: short stacking energy: -136.812
Base-Backbone interact. energy: -0.106
local terms energy: -150.776591
where:
bonds (distance) C4'-P energy: -18.644
bonds (distance) P-C4' energy: -30.117
flat angles C4'-P-C4' energy: -32.610
flat angles P-C4'-P energy: -24.771
tors. eta vs tors. theta energy: -44.635
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 473
Temperature: 1.150000
Total energy: -502.482712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.482712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.081409 (E_RNA)
where:
Base-Base interactions energy: -352.292
where: short stacking energy: -142.991
Base-Backbone interact. energy: 0.252
local terms energy: -151.154493
where:
bonds (distance) C4'-P energy: -26.243
bonds (distance) P-C4' energy: -24.976
flat angles C4'-P-C4' energy: -33.110
flat angles P-C4'-P energy: -20.405
tors. eta vs tors. theta energy: -46.420
Dist. restrs. and SS energy: 0.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 473
Temperature: 1.200000
Total energy: -503.040483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.040483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.698696 (E_RNA)
where:
Base-Base interactions energy: -348.632
where: short stacking energy: -126.923
Base-Backbone interact. energy: 1.097
local terms energy: -156.163543
where:
bonds (distance) C4'-P energy: -20.890
bonds (distance) P-C4' energy: -34.737
flat angles C4'-P-C4' energy: -33.606
flat angles P-C4'-P energy: -23.970
tors. eta vs tors. theta energy: -42.960
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: 8, replica: 5
=====================================
Write number: 473
Temperature: 1.250000
Total energy: -492.514379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.514379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.918162 (E_RNA)
where:
Base-Base interactions energy: -351.838
where: short stacking energy: -136.395
Base-Backbone interact. energy: -0.344
local terms energy: -141.454329
where:
bonds (distance) C4'-P energy: -27.907
bonds (distance) P-C4' energy: -22.967
flat angles C4'-P-C4' energy: -25.381
flat angles P-C4'-P energy: -22.222
tors. eta vs tors. theta energy: -42.977
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 473
Temperature: 1.300000
Total energy: -484.168685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.168685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.599673 (E_RNA)
where:
Base-Base interactions energy: -347.351
where: short stacking energy: -132.570
Base-Backbone interact. energy: -0.095
local terms energy: -139.325114
where:
bonds (distance) C4'-P energy: -25.296
bonds (distance) P-C4' energy: -17.414
flat angles C4'-P-C4' energy: -29.333
flat angles P-C4'-P energy: -19.768
tors. eta vs tors. theta energy: -47.515
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.172 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 473
Temperature: 1.350000
Total energy: -470.884024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.884024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.642977 (E_RNA)
where:
Base-Base interactions energy: -343.144
where: short stacking energy: -134.412
Base-Backbone interact. energy: -0.016
local terms energy: -128.483590
where:
bonds (distance) C4'-P energy: -24.092
bonds (distance) P-C4' energy: -25.206
flat angles C4'-P-C4' energy: -16.579
flat angles P-C4'-P energy: -18.361
tors. eta vs tors. theta energy: -44.246
Dist. restrs. and SS energy: 0.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 474
Temperature: 0.900000
Total energy: -541.218033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.218033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.386193 (E_RNA)
where:
Base-Base interactions energy: -382.117
where: short stacking energy: -150.243
Base-Backbone interact. energy: -0.118
local terms energy: -159.151738
where:
bonds (distance) C4'-P energy: -29.166
bonds (distance) P-C4' energy: -25.397
flat angles C4'-P-C4' energy: -32.755
flat angles P-C4'-P energy: -25.537
tors. eta vs tors. theta energy: -46.297
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 474
Temperature: 0.950000
Total energy: -541.710903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.710903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.654728 (E_RNA)
where:
Base-Base interactions energy: -379.048
where: short stacking energy: -152.692
Base-Backbone interact. energy: -0.006
local terms energy: -163.600458
where:
bonds (distance) C4'-P energy: -28.427
bonds (distance) P-C4' energy: -30.267
flat angles C4'-P-C4' energy: -31.107
flat angles P-C4'-P energy: -24.574
tors. eta vs tors. theta energy: -49.226
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: 2
=====================================
Write number: 474
Temperature: 1.000000
Total energy: -526.846941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.846941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.059289 (E_RNA)
where:
Base-Base interactions energy: -376.639
where: short stacking energy: -140.984
Base-Backbone interact. energy: -0.004
local terms energy: -150.417168
where:
bonds (distance) C4'-P energy: -28.669
bonds (distance) P-C4' energy: -21.657
flat angles C4'-P-C4' energy: -33.427
flat angles P-C4'-P energy: -17.140
tors. eta vs tors. theta energy: -49.523
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: 4, replica: 6
=====================================
Write number: 474
Temperature: 1.050000
Total energy: -518.287639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.287639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.709775 (E_RNA)
where:
Base-Base interactions energy: -369.031
where: short stacking energy: -146.588
Base-Backbone interact. energy: -0.006
local terms energy: -149.672807
where:
bonds (distance) C4'-P energy: -26.776
bonds (distance) P-C4' energy: -17.857
flat angles C4'-P-C4' energy: -32.767
flat angles P-C4'-P energy: -25.565
tors. eta vs tors. theta energy: -46.708
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: 7
=====================================
Write number: 474
Temperature: 1.100000
Total energy: -522.343892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.343892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.767681 (E_RNA)
where:
Base-Base interactions energy: -365.851
where: short stacking energy: -143.348
Base-Backbone interact. energy: -0.151
local terms energy: -156.829772
where:
bonds (distance) C4'-P energy: -23.485
bonds (distance) P-C4' energy: -28.600
flat angles C4'-P-C4' energy: -34.235
flat angles P-C4'-P energy: -21.096
tors. eta vs tors. theta energy: -49.415
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 474
Temperature: 1.150000
Total energy: -507.384460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.384460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.428803 (E_RNA)
where:
Base-Base interactions energy: -365.617
where: short stacking energy: -143.274
Base-Backbone interact. energy: -0.678
local terms energy: -144.797075
where:
bonds (distance) C4'-P energy: -21.323
bonds (distance) P-C4' energy: -25.173
flat angles C4'-P-C4' energy: -31.667
flat angles P-C4'-P energy: -22.025
tors. eta vs tors. theta energy: -44.609
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.663 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 474
Temperature: 1.200000
Total energy: -507.578913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.578913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.828540 (E_RNA)
where:
Base-Base interactions energy: -365.926
where: short stacking energy: -145.451
Base-Backbone interact. energy: -0.005
local terms energy: -142.406896
where:
bonds (distance) C4'-P energy: -25.405
bonds (distance) P-C4' energy: -22.169
flat angles C4'-P-C4' energy: -30.183
flat angles P-C4'-P energy: -20.615
tors. eta vs tors. theta energy: -44.036
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 474
Temperature: 1.250000
Total energy: -493.662702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.662702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.096099 (E_RNA)
where:
Base-Base interactions energy: -354.901
where: short stacking energy: -135.321
Base-Backbone interact. energy: -0.281
local terms energy: -138.914382
where:
bonds (distance) C4'-P energy: -20.008
bonds (distance) P-C4' energy: -27.166
flat angles C4'-P-C4' energy: -24.549
flat angles P-C4'-P energy: -21.209
tors. eta vs tors. theta energy: -45.983
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: 9, replica: 8
=====================================
Write number: 474
Temperature: 1.300000
Total energy: -479.220403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.220403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.696071 (E_RNA)
where:
Base-Base interactions energy: -348.833
where: short stacking energy: -134.401
Base-Backbone interact. energy: 0.938
local terms energy: -131.801484
where:
bonds (distance) C4'-P energy: -25.494
bonds (distance) P-C4' energy: -18.852
flat angles C4'-P-C4' energy: -25.687
flat angles P-C4'-P energy: -17.236
tors. eta vs tors. theta energy: -44.533
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: 10, replica: 4
=====================================
Write number: 474
Temperature: 1.350000
Total energy: -484.140610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.140610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.638679 (E_RNA)
where:
Base-Base interactions energy: -356.703
where: short stacking energy: -134.453
Base-Backbone interact. energy: -0.123
local terms energy: -127.956025
where:
bonds (distance) C4'-P energy: -18.053
bonds (distance) P-C4' energy: -15.543
flat angles C4'-P-C4' energy: -27.281
flat angles P-C4'-P energy: -22.571
tors. eta vs tors. theta energy: -44.508
Dist. restrs. and SS energy: 0.498 (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: 3
=====================================
Write number: 475
Temperature: 0.900000
Total energy: -550.315626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.315626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.358558 (E_RNA)
where:
Base-Base interactions energy: -384.348
where: short stacking energy: -152.771
Base-Backbone interact. energy: -0.001
local terms energy: -166.009596
where:
bonds (distance) C4'-P energy: -30.267
bonds (distance) P-C4' energy: -30.925
flat angles C4'-P-C4' energy: -31.502
flat angles P-C4'-P energy: -25.892
tors. eta vs tors. theta energy: -47.423
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 475
Temperature: 0.950000
Total energy: -535.717414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.717414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.423383 (E_RNA)
where:
Base-Base interactions energy: -381.794
where: short stacking energy: -152.353
Base-Backbone interact. energy: -0.591
local terms energy: -154.278972
where:
bonds (distance) C4'-P energy: -30.338
bonds (distance) P-C4' energy: -28.945
flat angles C4'-P-C4' energy: -28.344
flat angles P-C4'-P energy: -21.237
tors. eta vs tors. theta energy: -45.415
Dist. restrs. and SS energy: 0.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 475
Temperature: 1.000000
Total energy: -536.334304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.334304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.810973 (E_RNA)
where:
Base-Base interactions energy: -371.551
where: short stacking energy: -148.064
Base-Backbone interact. energy: 0.520
local terms energy: -165.780445
where:
bonds (distance) C4'-P energy: -22.282
bonds (distance) P-C4' energy: -31.468
flat angles C4'-P-C4' energy: -32.461
flat angles P-C4'-P energy: -26.152
tors. eta vs tors. theta energy: -53.417
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 475
Temperature: 1.050000
Total energy: -524.607598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.607598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.874522 (E_RNA)
where:
Base-Base interactions energy: -374.950
where: short stacking energy: -147.495
Base-Backbone interact. energy: -0.001
local terms energy: -149.923749
where:
bonds (distance) C4'-P energy: -25.315
bonds (distance) P-C4' energy: -28.072
flat angles C4'-P-C4' energy: -30.275
flat angles P-C4'-P energy: -20.731
tors. eta vs tors. theta energy: -45.530
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 475
Temperature: 1.100000
Total energy: -508.942464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.942464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.297050 (E_RNA)
where:
Base-Base interactions energy: -359.512
where: short stacking energy: -143.775
Base-Backbone interact. energy: -0.082
local terms energy: -149.960142
where:
bonds (distance) C4'-P energy: -25.787
bonds (distance) P-C4' energy: -26.274
flat angles C4'-P-C4' energy: -29.020
flat angles P-C4'-P energy: -23.451
tors. eta vs tors. theta energy: -45.429
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 475
Temperature: 1.150000
Total energy: -517.319372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.319372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.672448 (E_RNA)
where:
Base-Base interactions energy: -367.316
where: short stacking energy: -145.893
Base-Backbone interact. energy: -0.007
local terms energy: -150.349137
where:
bonds (distance) C4'-P energy: -24.937
bonds (distance) P-C4' energy: -25.554
flat angles C4'-P-C4' energy: -29.572
flat angles P-C4'-P energy: -26.551
tors. eta vs tors. theta energy: -43.734
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 475
Temperature: 1.200000
Total energy: -495.498319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.498319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.088587 (E_RNA)
where:
Base-Base interactions energy: -355.776
where: short stacking energy: -134.543
Base-Backbone interact. energy: -0.083
local terms energy: -140.255403
where:
bonds (distance) C4'-P energy: -21.706
bonds (distance) P-C4' energy: -25.423
flat angles C4'-P-C4' energy: -30.031
flat angles P-C4'-P energy: -19.301
tors. eta vs tors. theta energy: -43.795
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 475
Temperature: 1.250000
Total energy: -503.723064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.723064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.158858 (E_RNA)
where:
Base-Base interactions energy: -349.994
where: short stacking energy: -132.576
Base-Backbone interact. energy: -0.361
local terms energy: -153.804633
where:
bonds (distance) C4'-P energy: -27.009
bonds (distance) P-C4' energy: -27.700
flat angles C4'-P-C4' energy: -30.806
flat angles P-C4'-P energy: -21.937
tors. eta vs tors. theta energy: -46.352
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 475
Temperature: 1.300000
Total energy: -481.500189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.500189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.899151 (E_RNA)
where:
Base-Base interactions energy: -341.191
where: short stacking energy: -125.599
Base-Backbone interact. energy: -0.006
local terms energy: -140.702539
where:
bonds (distance) C4'-P energy: -19.891
bonds (distance) P-C4' energy: -26.280
flat angles C4'-P-C4' energy: -31.498
flat angles P-C4'-P energy: -20.051
tors. eta vs tors. theta energy: -42.983
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: 10, replica: 4
=====================================
Write number: 475
Temperature: 1.350000
Total energy: -479.523831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.523831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.005160 (E_RNA)
where:
Base-Base interactions energy: -342.133
where: short stacking energy: -132.930
Base-Backbone interact. energy: -0.011
local terms energy: -139.099914
where:
bonds (distance) C4'-P energy: -20.758
bonds (distance) P-C4' energy: -27.848
flat angles C4'-P-C4' energy: -24.394
flat angles P-C4'-P energy: -17.538
tors. eta vs tors. theta energy: -48.562
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.238 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 476
Temperature: 0.900000
Total energy: -541.215814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.215814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.387208 (E_RNA)
where:
Base-Base interactions energy: -379.230
where: short stacking energy: -150.219
Base-Backbone interact. energy: -0.007
local terms energy: -162.150834
where:
bonds (distance) C4'-P energy: -21.756
bonds (distance) P-C4' energy: -33.334
flat angles C4'-P-C4' energy: -33.521
flat angles P-C4'-P energy: -26.759
tors. eta vs tors. theta energy: -46.781
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 476
Temperature: 0.950000
Total energy: -536.177378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.177378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.925985 (E_RNA)
where:
Base-Base interactions energy: -385.980
where: short stacking energy: -150.198
Base-Backbone interact. energy: -0.006
local terms energy: -150.940282
where:
bonds (distance) C4'-P energy: -25.149
bonds (distance) P-C4' energy: -26.682
flat angles C4'-P-C4' energy: -29.779
flat angles P-C4'-P energy: -22.483
tors. eta vs tors. theta energy: -46.848
Dist. restrs. and SS energy: 0.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 476
Temperature: 1.000000
Total energy: -534.184485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.184485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.904311 (E_RNA)
where:
Base-Base interactions energy: -382.028
where: short stacking energy: -152.762
Base-Backbone interact. energy: -0.326
local terms energy: -152.549626
where:
bonds (distance) C4'-P energy: -24.994
bonds (distance) P-C4' energy: -27.732
flat angles C4'-P-C4' energy: -31.589
flat angles P-C4'-P energy: -18.567
tors. eta vs tors. theta energy: -49.669
Dist. restrs. and SS energy: 0.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 476
Temperature: 1.050000
Total energy: -527.558898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.558898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.079353 (E_RNA)
where:
Base-Base interactions energy: -369.919
where: short stacking energy: -146.550
Base-Backbone interact. energy: -0.021
local terms energy: -158.139013
where:
bonds (distance) C4'-P energy: -25.899
bonds (distance) P-C4' energy: -28.900
flat angles C4'-P-C4' energy: -34.562
flat angles P-C4'-P energy: -21.558
tors. eta vs tors. theta energy: -47.220
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 476
Temperature: 1.100000
Total energy: -520.107412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.107412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.442721 (E_RNA)
where:
Base-Base interactions energy: -369.795
where: short stacking energy: -144.725
Base-Backbone interact. energy: -0.004
local terms energy: -150.643412
where:
bonds (distance) C4'-P energy: -22.507
bonds (distance) P-C4' energy: -27.635
flat angles C4'-P-C4' energy: -30.967
flat angles P-C4'-P energy: -22.957
tors. eta vs tors. theta energy: -46.577
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: 6, replica: 7
=====================================
Write number: 476
Temperature: 1.150000
Total energy: -493.252764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.252764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.970595 (E_RNA)
where:
Base-Base interactions energy: -353.913
where: short stacking energy: -132.728
Base-Backbone interact. energy: -0.595
local terms energy: -139.462212
where:
bonds (distance) C4'-P energy: -21.925
bonds (distance) P-C4' energy: -23.094
flat angles C4'-P-C4' energy: -27.097
flat angles P-C4'-P energy: -24.558
tors. eta vs tors. theta energy: -42.788
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: 7, replica: 8
=====================================
Write number: 476
Temperature: 1.200000
Total energy: -504.067015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.067015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.456863 (E_RNA)
where:
Base-Base interactions energy: -359.347
where: short stacking energy: -148.481
Base-Backbone interact. energy: -0.004
local terms energy: -145.736125
where:
bonds (distance) C4'-P energy: -20.003
bonds (distance) P-C4' energy: -31.124
flat angles C4'-P-C4' energy: -31.360
flat angles P-C4'-P energy: -15.971
tors. eta vs tors. theta energy: -47.278
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 476
Temperature: 1.250000
Total energy: -493.799619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.799619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.973920 (E_RNA)
where:
Base-Base interactions energy: -353.766
where: short stacking energy: -132.495
Base-Backbone interact. energy: -0.001
local terms energy: -140.759780
where:
bonds (distance) C4'-P energy: -28.508
bonds (distance) P-C4' energy: -11.349
flat angles C4'-P-C4' energy: -31.750
flat angles P-C4'-P energy: -22.265
tors. eta vs tors. theta energy: -46.888
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 476
Temperature: 1.300000
Total energy: -490.427710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.427710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.968110 (E_RNA)
where:
Base-Base interactions energy: -356.130
where: short stacking energy: -139.859
Base-Backbone interact. energy: -0.021
local terms energy: -134.818066
where:
bonds (distance) C4'-P energy: -21.993
bonds (distance) P-C4' energy: -25.183
flat angles C4'-P-C4' energy: -29.168
flat angles P-C4'-P energy: -13.107
tors. eta vs tors. theta energy: -45.367
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: 10, replica: 5
=====================================
Write number: 476
Temperature: 1.350000
Total energy: -472.941063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.941063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.803369 (E_RNA)
where:
Base-Base interactions energy: -341.791
where: short stacking energy: -133.174
Base-Backbone interact. energy: 0.470
local terms energy: -132.482745
where:
bonds (distance) C4'-P energy: -23.306
bonds (distance) P-C4' energy: -28.660
flat angles C4'-P-C4' energy: -20.361
flat angles P-C4'-P energy: -14.491
tors. eta vs tors. theta energy: -45.664
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: 2
=====================================
Write number: 477
Temperature: 0.900000
Total energy: -546.726657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.726657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.981054 (E_RNA)
where:
Base-Base interactions energy: -386.713
where: short stacking energy: -151.739
Base-Backbone interact. energy: -0.062
local terms energy: -160.206603
where:
bonds (distance) C4'-P energy: -26.839
bonds (distance) P-C4' energy: -29.022
flat angles C4'-P-C4' energy: -29.906
flat angles P-C4'-P energy: -24.261
tors. eta vs tors. theta energy: -50.179
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 477
Temperature: 0.950000
Total energy: -531.837672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.837672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.996627 (E_RNA)
where:
Base-Base interactions energy: -379.159
where: short stacking energy: -145.091
Base-Backbone interact. energy: -0.033
local terms energy: -153.228437
where:
bonds (distance) C4'-P energy: -28.510
bonds (distance) P-C4' energy: -30.108
flat angles C4'-P-C4' energy: -27.173
flat angles P-C4'-P energy: -21.541
tors. eta vs tors. theta energy: -45.896
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 477
Temperature: 1.000000
Total energy: -540.381612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.381612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.545961 (E_RNA)
where:
Base-Base interactions energy: -382.413
where: short stacking energy: -146.126
Base-Backbone interact. energy: -0.007
local terms energy: -158.125619
where:
bonds (distance) C4'-P energy: -21.616
bonds (distance) P-C4' energy: -31.505
flat angles C4'-P-C4' energy: -34.117
flat angles P-C4'-P energy: -20.096
tors. eta vs tors. theta energy: -50.791
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 477
Temperature: 1.050000
Total energy: -525.271042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.271042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.445484 (E_RNA)
where:
Base-Base interactions energy: -365.717
where: short stacking energy: -144.676
Base-Backbone interact. energy: -0.049
local terms energy: -159.679354
where:
bonds (distance) C4'-P energy: -31.214
bonds (distance) P-C4' energy: -25.402
flat angles C4'-P-C4' energy: -30.980
flat angles P-C4'-P energy: -26.650
tors. eta vs tors. theta energy: -45.434
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: 5, replica: 1
=====================================
Write number: 477
Temperature: 1.100000
Total energy: -516.983281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.983281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.255283 (E_RNA)
where:
Base-Base interactions energy: -369.484
where: short stacking energy: -146.964
Base-Backbone interact. energy: -0.002
local terms energy: -147.769272
where:
bonds (distance) C4'-P energy: -22.695
bonds (distance) P-C4' energy: -23.232
flat angles C4'-P-C4' energy: -31.173
flat angles P-C4'-P energy: -24.052
tors. eta vs tors. theta energy: -46.617
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 477
Temperature: 1.150000
Total energy: -500.691301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.691301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.083443 (E_RNA)
where:
Base-Base interactions energy: -361.239
where: short stacking energy: -134.920
Base-Backbone interact. energy: -0.002
local terms energy: -139.881995
where:
bonds (distance) C4'-P energy: -16.754
bonds (distance) P-C4' energy: -28.745
flat angles C4'-P-C4' energy: -30.752
flat angles P-C4'-P energy: -20.045
tors. eta vs tors. theta energy: -43.585
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 477
Temperature: 1.200000
Total energy: -490.190407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.190407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.598178 (E_RNA)
where:
Base-Base interactions energy: -347.042
where: short stacking energy: -134.053
Base-Backbone interact. energy: -0.119
local terms energy: -143.437470
where:
bonds (distance) C4'-P energy: -24.907
bonds (distance) P-C4' energy: -27.970
flat angles C4'-P-C4' energy: -24.632
flat angles P-C4'-P energy: -21.929
tors. eta vs tors. theta energy: -44.000
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 477
Temperature: 1.250000
Total energy: -498.017432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.017432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.253687 (E_RNA)
where:
Base-Base interactions energy: -354.924
where: short stacking energy: -136.114
Base-Backbone interact. energy: -0.037
local terms energy: -143.292795
where:
bonds (distance) C4'-P energy: -30.212
bonds (distance) P-C4' energy: -19.369
flat angles C4'-P-C4' energy: -31.142
flat angles P-C4'-P energy: -19.495
tors. eta vs tors. theta energy: -43.075
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: 9, replica: 9
=====================================
Write number: 477
Temperature: 1.300000
Total energy: -492.190595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.190595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.565344 (E_RNA)
where:
Base-Base interactions energy: -359.933
where: short stacking energy: -139.785
Base-Backbone interact. energy: -0.293
local terms energy: -133.521278
where:
bonds (distance) C4'-P energy: -17.009
bonds (distance) P-C4' energy: -18.306
flat angles C4'-P-C4' energy: -31.746
flat angles P-C4'-P energy: -19.862
tors. eta vs tors. theta energy: -46.597
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.182 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 477
Temperature: 1.350000
Total energy: -484.208430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.208430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.594880 (E_RNA)
where:
Base-Base interactions energy: -336.089
where: short stacking energy: -136.685
Base-Backbone interact. energy: -0.442
local terms energy: -148.063890
where:
bonds (distance) C4'-P energy: -28.379
bonds (distance) P-C4' energy: -25.041
flat angles C4'-P-C4' energy: -28.294
flat angles P-C4'-P energy: -19.796
tors. eta vs tors. theta energy: -46.554
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 478
Temperature: 0.900000
Total energy: -548.968396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.968396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.109722 (E_RNA)
where:
Base-Base interactions energy: -386.243
where: short stacking energy: -153.878
Base-Backbone interact. energy: -0.003
local terms energy: -162.864371
where:
bonds (distance) C4'-P energy: -27.139
bonds (distance) P-C4' energy: -27.407
flat angles C4'-P-C4' energy: -33.027
flat angles P-C4'-P energy: -24.765
tors. eta vs tors. theta energy: -50.527
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 478
Temperature: 0.950000
Total energy: -535.272818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.272818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.675532 (E_RNA)
where:
Base-Base interactions energy: -382.247
where: short stacking energy: -148.941
Base-Backbone interact. energy: -0.012
local terms energy: -153.416634
where:
bonds (distance) C4'-P energy: -25.498
bonds (distance) P-C4' energy: -28.811
flat angles C4'-P-C4' energy: -31.135
flat angles P-C4'-P energy: -20.472
tors. eta vs tors. theta energy: -47.500
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 478
Temperature: 1.000000
Total energy: -542.061066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.061066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.769567 (E_RNA)
where:
Base-Base interactions energy: -381.981
where: short stacking energy: -150.229
Base-Backbone interact. energy: -0.002
local terms energy: -160.786872
where:
bonds (distance) C4'-P energy: -29.841
bonds (distance) P-C4' energy: -28.844
flat angles C4'-P-C4' energy: -32.335
flat angles P-C4'-P energy: -21.710
tors. eta vs tors. theta energy: -48.057
Dist. restrs. and SS energy: 0.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 478
Temperature: 1.050000
Total energy: -527.234631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.234631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.701796 (E_RNA)
where:
Base-Base interactions energy: -376.768
where: short stacking energy: -148.928
Base-Backbone interact. energy: -0.041
local terms energy: -150.892074
where:
bonds (distance) C4'-P energy: -28.564
bonds (distance) P-C4' energy: -25.384
flat angles C4'-P-C4' energy: -31.215
flat angles P-C4'-P energy: -21.791
tors. eta vs tors. theta energy: -43.937
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: 1
=====================================
Write number: 478
Temperature: 1.100000
Total energy: -516.267530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.267530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.657849 (E_RNA)
where:
Base-Base interactions energy: -361.263
where: short stacking energy: -145.378
Base-Backbone interact. energy: -0.005
local terms energy: -155.389767
where:
bonds (distance) C4'-P energy: -25.551
bonds (distance) P-C4' energy: -27.394
flat angles C4'-P-C4' energy: -32.146
flat angles P-C4'-P energy: -22.045
tors. eta vs tors. theta energy: -48.253
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 478
Temperature: 1.150000
Total energy: -510.976848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.976848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.167658 (E_RNA)
where:
Base-Base interactions energy: -364.503
where: short stacking energy: -139.184
Base-Backbone interact. energy: -0.001
local terms energy: -148.189137
where:
bonds (distance) C4'-P energy: -22.030
bonds (distance) P-C4' energy: -26.535
flat angles C4'-P-C4' energy: -30.962
flat angles P-C4'-P energy: -20.588
tors. eta vs tors. theta energy: -48.074
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.526 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 478
Temperature: 1.200000
Total energy: -481.245907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.245907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.893914 (E_RNA)
where:
Base-Base interactions energy: -349.414
where: short stacking energy: -137.184
Base-Backbone interact. energy: -0.034
local terms energy: -132.446463
where:
bonds (distance) C4'-P energy: -18.980
bonds (distance) P-C4' energy: -20.143
flat angles C4'-P-C4' energy: -30.438
flat angles P-C4'-P energy: -18.224
tors. eta vs tors. theta energy: -44.662
Dist. restrs. and SS energy: 0.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 478
Temperature: 1.250000
Total energy: -506.998700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.998700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.156377 (E_RNA)
where:
Base-Base interactions energy: -364.320
where: short stacking energy: -144.110
Base-Backbone interact. energy: -0.522
local terms energy: -142.314387
where:
bonds (distance) C4'-P energy: -21.928
bonds (distance) P-C4' energy: -21.551
flat angles C4'-P-C4' energy: -31.706
flat angles P-C4'-P energy: -22.687
tors. eta vs tors. theta energy: -44.442
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 478
Temperature: 1.300000
Total energy: -476.908311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.908311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.624563 (E_RNA)
where:
Base-Base interactions energy: -354.470
where: short stacking energy: -135.818
Base-Backbone interact. energy: -0.037
local terms energy: -123.117160
where:
bonds (distance) C4'-P energy: -16.487
bonds (distance) P-C4' energy: -17.176
flat angles C4'-P-C4' energy: -27.468
flat angles P-C4'-P energy: -21.482
tors. eta vs tors. theta energy: -40.504
Dist. restrs. and SS energy: 0.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 478
Temperature: 1.350000
Total energy: -477.103368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.103368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.504258 (E_RNA)
where:
Base-Base interactions energy: -350.914
where: short stacking energy: -137.779
Base-Backbone interact. energy: -0.635
local terms energy: -125.955006
where:
bonds (distance) C4'-P energy: -14.748
bonds (distance) P-C4' energy: -21.254
flat angles C4'-P-C4' energy: -29.796
flat angles P-C4'-P energy: -15.964
tors. eta vs tors. theta energy: -44.193
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 479
Temperature: 0.900000
Total energy: -549.547974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.547974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.799756 (E_RNA)
where:
Base-Base interactions energy: -394.544
where: short stacking energy: -154.235
Base-Backbone interact. energy: -0.001
local terms energy: -155.643567
where:
bonds (distance) C4'-P energy: -29.044
bonds (distance) P-C4' energy: -26.318
flat angles C4'-P-C4' energy: -30.239
flat angles P-C4'-P energy: -20.370
tors. eta vs tors. theta energy: -49.673
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 479
Temperature: 0.950000
Total energy: -535.573195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.573195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.739198 (E_RNA)
where:
Base-Base interactions energy: -385.443
where: short stacking energy: -156.579
Base-Backbone interact. energy: -0.007
local terms energy: -150.288748
where:
bonds (distance) C4'-P energy: -21.771
bonds (distance) P-C4' energy: -23.313
flat angles C4'-P-C4' energy: -31.714
flat angles P-C4'-P energy: -22.992
tors. eta vs tors. theta energy: -50.498
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 479
Temperature: 1.000000
Total energy: -535.412200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.412200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.947810 (E_RNA)
where:
Base-Base interactions energy: -375.172
where: short stacking energy: -149.937
Base-Backbone interact. energy: -0.003
local terms energy: -160.772795
where:
bonds (distance) C4'-P energy: -31.911
bonds (distance) P-C4' energy: -31.002
flat angles C4'-P-C4' energy: -30.403
flat angles P-C4'-P energy: -20.146
tors. eta vs tors. theta energy: -47.311
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: 4, replica: 1
=====================================
Write number: 479
Temperature: 1.050000
Total energy: -528.391453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.391453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.121495 (E_RNA)
where:
Base-Base interactions energy: -371.625
where: short stacking energy: -149.356
Base-Backbone interact. energy: -0.000
local terms energy: -157.496116
where:
bonds (distance) C4'-P energy: -27.071
bonds (distance) P-C4' energy: -25.913
flat angles C4'-P-C4' energy: -30.979
flat angles P-C4'-P energy: -25.003
tors. eta vs tors. theta energy: -48.530
Dist. restrs. and SS energy: 0.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 479
Temperature: 1.100000
Total energy: -517.062868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.062868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.290938 (E_RNA)
where:
Base-Base interactions energy: -374.041
where: short stacking energy: -151.001
Base-Backbone interact. energy: -0.004
local terms energy: -143.246182
where:
bonds (distance) C4'-P energy: -26.799
bonds (distance) P-C4' energy: -25.678
flat angles C4'-P-C4' energy: -23.443
flat angles P-C4'-P energy: -18.210
tors. eta vs tors. theta energy: -49.116
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 479
Temperature: 1.150000
Total energy: -500.856895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.856895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.243274 (E_RNA)
where:
Base-Base interactions energy: -368.124
where: short stacking energy: -143.022
Base-Backbone interact. energy: 1.438
local terms energy: -134.887254
where:
bonds (distance) C4'-P energy: -13.322
bonds (distance) P-C4' energy: -22.294
flat angles C4'-P-C4' energy: -31.255
flat angles P-C4'-P energy: -19.956
tors. eta vs tors. theta energy: -48.061
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 479
Temperature: 1.200000
Total energy: -486.987782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.987782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.291747 (E_RNA)
where:
Base-Base interactions energy: -345.405
where: short stacking energy: -131.056
Base-Backbone interact. energy: -0.441
local terms energy: -142.284100
where:
bonds (distance) C4'-P energy: -25.770
bonds (distance) P-C4' energy: -29.840
flat angles C4'-P-C4' energy: -25.464
flat angles P-C4'-P energy: -20.279
tors. eta vs tors. theta energy: -40.931
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 479
Temperature: 1.250000
Total energy: -517.666561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.666561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.462548 (E_RNA)
where:
Base-Base interactions energy: -363.012
where: short stacking energy: -138.249
Base-Backbone interact. energy: -0.001
local terms energy: -155.449682
where:
bonds (distance) C4'-P energy: -27.189
bonds (distance) P-C4' energy: -29.919
flat angles C4'-P-C4' energy: -30.124
flat angles P-C4'-P energy: -21.917
tors. eta vs tors. theta energy: -46.301
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: 9, replica: 4
=====================================
Write number: 479
Temperature: 1.300000
Total energy: -478.049813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.049813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.192204 (E_RNA)
where:
Base-Base interactions energy: -337.210
where: short stacking energy: -133.080
Base-Backbone interact. energy: -0.040
local terms energy: -141.942180
where:
bonds (distance) C4'-P energy: -30.809
bonds (distance) P-C4' energy: -22.180
flat angles C4'-P-C4' energy: -28.210
flat angles P-C4'-P energy: -17.535
tors. eta vs tors. theta energy: -43.208
Dist. restrs. and SS energy: 1.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 479
Temperature: 1.350000
Total energy: -468.689185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.689185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.474175 (E_RNA)
where:
Base-Base interactions energy: -339.182
where: short stacking energy: -135.193
Base-Backbone interact. energy: -0.055
local terms energy: -130.236967
where:
bonds (distance) C4'-P energy: -23.372
bonds (distance) P-C4' energy: -17.102
flat angles C4'-P-C4' energy: -26.888
flat angles P-C4'-P energy: -20.519
tors. eta vs tors. theta energy: -42.356
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: 1, replica: 2
=====================================
Write number: 480
Temperature: 0.900000
Total energy: -531.188531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.188531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.500275 (E_RNA)
where:
Base-Base interactions energy: -370.290
where: short stacking energy: -143.229
Base-Backbone interact. energy: -0.008
local terms energy: -161.202342
where:
bonds (distance) C4'-P energy: -29.937
bonds (distance) P-C4' energy: -27.470
flat angles C4'-P-C4' energy: -32.784
flat angles P-C4'-P energy: -26.445
tors. eta vs tors. theta energy: -44.566
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 480
Temperature: 0.950000
Total energy: -533.170870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.170870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.475180 (E_RNA)
where:
Base-Base interactions energy: -388.511
where: short stacking energy: -148.201
Base-Backbone interact. energy: -0.034
local terms energy: -145.160246
where:
bonds (distance) C4'-P energy: -21.157
bonds (distance) P-C4' energy: -24.254
flat angles C4'-P-C4' energy: -28.949
flat angles P-C4'-P energy: -20.918
tors. eta vs tors. theta energy: -49.882
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 480
Temperature: 1.000000
Total energy: -542.944525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.944525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.087548 (E_RNA)
where:
Base-Base interactions energy: -378.833
where: short stacking energy: -151.104
Base-Backbone interact. energy: -0.127
local terms energy: -164.128105
where:
bonds (distance) C4'-P energy: -29.801
bonds (distance) P-C4' energy: -29.479
flat angles C4'-P-C4' energy: -32.152
flat angles P-C4'-P energy: -22.569
tors. eta vs tors. theta energy: -50.128
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 480
Temperature: 1.050000
Total energy: -524.554229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.554229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.028726 (E_RNA)
where:
Base-Base interactions energy: -378.503
where: short stacking energy: -146.040
Base-Backbone interact. energy: -0.205
local terms energy: -147.989466
where:
bonds (distance) C4'-P energy: -27.203
bonds (distance) P-C4' energy: -25.511
flat angles C4'-P-C4' energy: -30.439
flat angles P-C4'-P energy: -17.555
tors. eta vs tors. theta energy: -47.281
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.669 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 480
Temperature: 1.100000
Total energy: -517.248483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.248483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.221061 (E_RNA)
where:
Base-Base interactions energy: -369.653
where: short stacking energy: -138.450
Base-Backbone interact. energy: -0.008
local terms energy: -148.560081
where:
bonds (distance) C4'-P energy: -24.409
bonds (distance) P-C4' energy: -27.006
flat angles C4'-P-C4' energy: -27.817
flat angles P-C4'-P energy: -21.150
tors. eta vs tors. theta energy: -48.178
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: 6, replica: 6
=====================================
Write number: 480
Temperature: 1.150000
Total energy: -507.591806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.591806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.747418 (E_RNA)
where:
Base-Base interactions energy: -363.540
where: short stacking energy: -142.698
Base-Backbone interact. energy: -0.127
local terms energy: -144.079788
where:
bonds (distance) C4'-P energy: -25.157
bonds (distance) P-C4' energy: -29.962
flat angles C4'-P-C4' energy: -24.167
flat angles P-C4'-P energy: -18.038
tors. eta vs tors. theta energy: -46.756
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 480
Temperature: 1.200000
Total energy: -501.860741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.860741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.413984 (E_RNA)
where:
Base-Base interactions energy: -358.991
where: short stacking energy: -138.644
Base-Backbone interact. energy: -0.149
local terms energy: -143.274650
where:
bonds (distance) C4'-P energy: -16.507
bonds (distance) P-C4' energy: -31.238
flat angles C4'-P-C4' energy: -26.745
flat angles P-C4'-P energy: -23.077
tors. eta vs tors. theta energy: -45.707
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 480
Temperature: 1.250000
Total energy: -478.812193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.812193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.447642 (E_RNA)
where:
Base-Base interactions energy: -344.088
where: short stacking energy: -132.655
Base-Backbone interact. energy: 1.016
local terms energy: -136.375126
where:
bonds (distance) C4'-P energy: -23.012
bonds (distance) P-C4' energy: -24.017
flat angles C4'-P-C4' energy: -29.383
flat angles P-C4'-P energy: -16.857
tors. eta vs tors. theta energy: -43.107
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: 9, replica: 9
=====================================
Write number: 480
Temperature: 1.300000
Total energy: -492.448403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.448403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.773230 (E_RNA)
where:
Base-Base interactions energy: -358.326
where: short stacking energy: -140.628
Base-Backbone interact. energy: -0.211
local terms energy: -134.236655
where:
bonds (distance) C4'-P energy: -21.923
bonds (distance) P-C4' energy: -22.196
flat angles C4'-P-C4' energy: -25.198
flat angles P-C4'-P energy: -20.276
tors. eta vs tors. theta energy: -44.643
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: 10, replica: 4
=====================================
Write number: 480
Temperature: 1.350000
Total energy: -475.448902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.448902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.947713 (E_RNA)
where:
Base-Base interactions energy: -343.440
where: short stacking energy: -133.402
Base-Backbone interact. energy: -0.032
local terms energy: -134.099689
where:
bonds (distance) C4'-P energy: -19.570
bonds (distance) P-C4' energy: -23.774
flat angles C4'-P-C4' energy: -29.030
flat angles P-C4'-P energy: -19.722
tors. eta vs tors. theta energy: -42.004
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.624 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 481
Temperature: 0.900000
Total energy: -542.956166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.956166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.050625 (E_RNA)
where:
Base-Base interactions energy: -392.283
where: short stacking energy: -155.248
Base-Backbone interact. energy: -0.123
local terms energy: -150.643898
where:
bonds (distance) C4'-P energy: -19.444
bonds (distance) P-C4' energy: -28.690
flat angles C4'-P-C4' energy: -32.005
flat angles P-C4'-P energy: -21.652
tors. eta vs tors. theta energy: -48.852
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 481
Temperature: 0.950000
Total energy: -536.206949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.206949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.408660 (E_RNA)
where:
Base-Base interactions energy: -378.815
where: short stacking energy: -150.962
Base-Backbone interact. energy: -0.081
local terms energy: -157.512818
where:
bonds (distance) C4'-P energy: -24.348
bonds (distance) P-C4' energy: -29.247
flat angles C4'-P-C4' energy: -29.913
flat angles P-C4'-P energy: -24.218
tors. eta vs tors. theta energy: -49.787
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 481
Temperature: 1.000000
Total energy: -531.552426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.552426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.835920 (E_RNA)
where:
Base-Base interactions energy: -375.723
where: short stacking energy: -149.727
Base-Backbone interact. energy: -0.284
local terms energy: -155.828180
where:
bonds (distance) C4'-P energy: -23.804
bonds (distance) P-C4' energy: -28.528
flat angles C4'-P-C4' energy: -31.672
flat angles P-C4'-P energy: -21.793
tors. eta vs tors. theta energy: -50.031
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 481
Temperature: 1.050000
Total energy: -526.854060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.854060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.746686 (E_RNA)
where:
Base-Base interactions energy: -376.754
where: short stacking energy: -153.990
Base-Backbone interact. energy: -0.005
local terms energy: -156.019917
where:
bonds (distance) C4'-P energy: -28.485
bonds (distance) P-C4' energy: -27.224
flat angles C4'-P-C4' energy: -31.366
flat angles P-C4'-P energy: -18.044
tors. eta vs tors. theta energy: -50.901
Dist. restrs. and SS energy: 0.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.032 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 481
Temperature: 1.100000
Total energy: -525.836205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.836205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.284888 (E_RNA)
where:
Base-Base interactions energy: -377.296
where: short stacking energy: -147.583
Base-Backbone interact. energy: -0.004
local terms energy: -149.575932
where:
bonds (distance) C4'-P energy: -29.153
bonds (distance) P-C4' energy: -28.842
flat angles C4'-P-C4' energy: -30.799
flat angles P-C4'-P energy: -16.471
tors. eta vs tors. theta energy: -44.312
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 481
Temperature: 1.150000
Total energy: -514.445083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.445083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.857730 (E_RNA)
where:
Base-Base interactions energy: -367.880
where: short stacking energy: -145.482
Base-Backbone interact. energy: 0.178
local terms energy: -147.155760
where:
bonds (distance) C4'-P energy: -26.283
bonds (distance) P-C4' energy: -19.002
flat angles C4'-P-C4' energy: -33.951
flat angles P-C4'-P energy: -22.191
tors. eta vs tors. theta energy: -45.729
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: 7, replica: 6
=====================================
Write number: 481
Temperature: 1.200000
Total energy: -501.351317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.351317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.473053 (E_RNA)
where:
Base-Base interactions energy: -350.561
where: short stacking energy: -135.990
Base-Backbone interact. energy: -0.026
local terms energy: -150.885096
where:
bonds (distance) C4'-P energy: -30.200
bonds (distance) P-C4' energy: -22.258
flat angles C4'-P-C4' energy: -29.790
flat angles P-C4'-P energy: -19.748
tors. eta vs tors. theta energy: -48.889
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 481
Temperature: 1.250000
Total energy: -486.739865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.739865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.433893 (E_RNA)
where:
Base-Base interactions energy: -356.167
where: short stacking energy: -135.011
Base-Backbone interact. energy: -0.012
local terms energy: -131.255698
where:
bonds (distance) C4'-P energy: -18.490
bonds (distance) P-C4' energy: -18.212
flat angles C4'-P-C4' energy: -30.645
flat angles P-C4'-P energy: -16.732
tors. eta vs tors. theta energy: -47.176
Dist. restrs. and SS energy: 0.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 481
Temperature: 1.300000
Total energy: -493.498352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.498352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.114359 (E_RNA)
where:
Base-Base interactions energy: -349.868
where: short stacking energy: -141.016
Base-Backbone interact. energy: 3.658
local terms energy: -147.904806
where:
bonds (distance) C4'-P energy: -23.947
bonds (distance) P-C4' energy: -27.396
flat angles C4'-P-C4' energy: -32.827
flat angles P-C4'-P energy: -17.437
tors. eta vs tors. theta energy: -46.299
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: 10, replica: 4
=====================================
Write number: 481
Temperature: 1.350000
Total energy: -488.719516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.719516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.457006 (E_RNA)
where:
Base-Base interactions energy: -356.837
where: short stacking energy: -139.306
Base-Backbone interact. energy: 0.037
local terms energy: -132.977016
where:
bonds (distance) C4'-P energy: -19.533
bonds (distance) P-C4' energy: -23.577
flat angles C4'-P-C4' energy: -25.779
flat angles P-C4'-P energy: -21.612
tors. eta vs tors. theta energy: -42.476
Dist. restrs. and SS energy: 0.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 482
Temperature: 0.900000
Total energy: -556.074552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.074552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.426384 (E_RNA)
where:
Base-Base interactions energy: -392.100
where: short stacking energy: -157.720
Base-Backbone interact. energy: -0.145
local terms energy: -164.181556
where:
bonds (distance) C4'-P energy: -32.105
bonds (distance) P-C4' energy: -29.851
flat angles C4'-P-C4' energy: -27.796
flat angles P-C4'-P energy: -22.936
tors. eta vs tors. theta energy: -51.494
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 482
Temperature: 0.950000
Total energy: -540.614566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.614566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.059326 (E_RNA)
where:
Base-Base interactions energy: -385.063
where: short stacking energy: -157.008
Base-Backbone interact. energy: -0.259
local terms energy: -155.738065
where:
bonds (distance) C4'-P energy: -26.687
bonds (distance) P-C4' energy: -28.085
flat angles C4'-P-C4' energy: -30.299
flat angles P-C4'-P energy: -21.306
tors. eta vs tors. theta energy: -49.361
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 482
Temperature: 1.000000
Total energy: -538.151737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.151737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.316060 (E_RNA)
where:
Base-Base interactions energy: -376.193
where: short stacking energy: -149.100
Base-Backbone interact. energy: -0.011
local terms energy: -162.111772
where:
bonds (distance) C4'-P energy: -27.673
bonds (distance) P-C4' energy: -27.107
flat angles C4'-P-C4' energy: -33.709
flat angles P-C4'-P energy: -24.450
tors. eta vs tors. theta energy: -49.174
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 482
Temperature: 1.050000
Total energy: -517.795976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.795976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.207542 (E_RNA)
where:
Base-Base interactions energy: -367.950
where: short stacking energy: -144.411
Base-Backbone interact. energy: -0.067
local terms energy: -150.736852
where:
bonds (distance) C4'-P energy: -25.948
bonds (distance) P-C4' energy: -28.665
flat angles C4'-P-C4' energy: -30.913
flat angles P-C4'-P energy: -21.873
tors. eta vs tors. theta energy: -43.338
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 482
Temperature: 1.100000
Total energy: -525.276221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.276221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.880932 (E_RNA)
where:
Base-Base interactions energy: -377.723
where: short stacking energy: -148.682
Base-Backbone interact. energy: -0.001
local terms energy: -148.416365
where:
bonds (distance) C4'-P energy: -24.475
bonds (distance) P-C4' energy: -26.663
flat angles C4'-P-C4' energy: -30.166
flat angles P-C4'-P energy: -19.410
tors. eta vs tors. theta energy: -47.702
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 482
Temperature: 1.150000
Total energy: -501.494849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.494849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.987259 (E_RNA)
where:
Base-Base interactions energy: -362.638
where: short stacking energy: -144.672
Base-Backbone interact. energy: -0.006
local terms energy: -139.343962
where:
bonds (distance) C4'-P energy: -26.611
bonds (distance) P-C4' energy: -20.160
flat angles C4'-P-C4' energy: -27.759
flat angles P-C4'-P energy: -19.595
tors. eta vs tors. theta energy: -45.219
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 482
Temperature: 1.200000
Total energy: -514.611612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.611612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.444521 (E_RNA)
where:
Base-Base interactions energy: -366.721
where: short stacking energy: -144.094
Base-Backbone interact. energy: -0.010
local terms energy: -148.713914
where:
bonds (distance) C4'-P energy: -21.527
bonds (distance) P-C4' energy: -23.712
flat angles C4'-P-C4' energy: -32.265
flat angles P-C4'-P energy: -21.251
tors. eta vs tors. theta energy: -49.959
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: 9
=====================================
Write number: 482
Temperature: 1.250000
Total energy: -500.234542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.234542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.678748 (E_RNA)
where:
Base-Base interactions energy: -365.014
where: short stacking energy: -138.502
Base-Backbone interact. energy: -0.006
local terms energy: -135.658666
where:
bonds (distance) C4'-P energy: -15.339
bonds (distance) P-C4' energy: -25.929
flat angles C4'-P-C4' energy: -26.375
flat angles P-C4'-P energy: -22.452
tors. eta vs tors. theta energy: -45.563
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 482
Temperature: 1.300000
Total energy: -491.251812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.251812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.906485 (E_RNA)
where:
Base-Base interactions energy: -362.222
where: short stacking energy: -145.714
Base-Backbone interact. energy: -0.022
local terms energy: -130.251745
where:
bonds (distance) C4'-P energy: -27.253
bonds (distance) P-C4' energy: -15.648
flat angles C4'-P-C4' energy: -20.716
flat angles P-C4'-P energy: -20.818
tors. eta vs tors. theta energy: -45.816
Dist. restrs. and SS energy: 0.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 482
Temperature: 1.350000
Total energy: -498.684291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.684291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.425914 (E_RNA)
where:
Base-Base interactions energy: -361.462
where: short stacking energy: -135.637
Base-Backbone interact. energy: -0.299
local terms energy: -137.664539
where:
bonds (distance) C4'-P energy: -28.268
bonds (distance) P-C4' energy: -18.556
flat angles C4'-P-C4' energy: -27.924
flat angles P-C4'-P energy: -20.862
tors. eta vs tors. theta energy: -42.055
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: 2
=====================================
Write number: 483
Temperature: 0.900000
Total energy: -538.460854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.460854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.525004 (E_RNA)
where:
Base-Base interactions energy: -385.528
where: short stacking energy: -148.225
Base-Backbone interact. energy: -0.379
local terms energy: -152.617546
where:
bonds (distance) C4'-P energy: -22.102
bonds (distance) P-C4' energy: -30.843
flat angles C4'-P-C4' energy: -27.534
flat angles P-C4'-P energy: -26.766
tors. eta vs tors. theta energy: -45.371
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 483
Temperature: 0.950000
Total energy: -542.672456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.672456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.184682 (E_RNA)
where:
Base-Base interactions energy: -384.169
where: short stacking energy: -158.490
Base-Backbone interact. energy: -0.575
local terms energy: -158.671078
where:
bonds (distance) C4'-P energy: -23.457
bonds (distance) P-C4' energy: -28.016
flat angles C4'-P-C4' energy: -30.894
flat angles P-C4'-P energy: -25.767
tors. eta vs tors. theta energy: -50.537
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 483
Temperature: 1.000000
Total energy: -514.977512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.977512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.149879 (E_RNA)
where:
Base-Base interactions energy: -372.227
where: short stacking energy: -139.581
Base-Backbone interact. energy: -0.008
local terms energy: -143.384795
where:
bonds (distance) C4'-P energy: -24.994
bonds (distance) P-C4' energy: -26.352
flat angles C4'-P-C4' energy: -24.988
flat angles P-C4'-P energy: -18.335
tors. eta vs tors. theta energy: -48.716
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 483
Temperature: 1.050000
Total energy: -537.567675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.567675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.796782 (E_RNA)
where:
Base-Base interactions energy: -383.133
where: short stacking energy: -152.862
Base-Backbone interact. energy: -0.161
local terms energy: -155.814179
where:
bonds (distance) C4'-P energy: -25.677
bonds (distance) P-C4' energy: -28.085
flat angles C4'-P-C4' energy: -30.239
flat angles P-C4'-P energy: -24.418
tors. eta vs tors. theta energy: -47.396
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.311 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 483
Temperature: 1.100000
Total energy: -505.947364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.947364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.142541 (E_RNA)
where:
Base-Base interactions energy: -371.492
where: short stacking energy: -150.003
Base-Backbone interact. energy: -0.151
local terms energy: -135.625272
where:
bonds (distance) C4'-P energy: -24.821
bonds (distance) P-C4' energy: -13.812
flat angles C4'-P-C4' energy: -26.813
flat angles P-C4'-P energy: -25.021
tors. eta vs tors. theta energy: -45.159
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.125 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 483
Temperature: 1.150000
Total energy: -516.048796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.048796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.339190 (E_RNA)
where:
Base-Base interactions energy: -367.419
where: short stacking energy: -148.711
Base-Backbone interact. energy: -0.002
local terms energy: -148.918099
where:
bonds (distance) C4'-P energy: -21.052
bonds (distance) P-C4' energy: -29.837
flat angles C4'-P-C4' energy: -31.017
flat angles P-C4'-P energy: -19.234
tors. eta vs tors. theta energy: -47.778
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 483
Temperature: 1.200000
Total energy: -508.633589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.633589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.115671 (E_RNA)
where:
Base-Base interactions energy: -368.798
where: short stacking energy: -148.486
Base-Backbone interact. energy: -0.001
local terms energy: -140.316232
where:
bonds (distance) C4'-P energy: -22.114
bonds (distance) P-C4' energy: -22.578
flat angles C4'-P-C4' energy: -22.838
flat angles P-C4'-P energy: -25.343
tors. eta vs tors. theta energy: -47.443
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: 9
=====================================
Write number: 483
Temperature: 1.250000
Total energy: -502.816515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.816515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.172082 (E_RNA)
where:
Base-Base interactions energy: -356.984
where: short stacking energy: -139.151
Base-Backbone interact. energy: -0.001
local terms energy: -146.187271
where:
bonds (distance) C4'-P energy: -24.661
bonds (distance) P-C4' energy: -23.919
flat angles C4'-P-C4' energy: -29.486
flat angles P-C4'-P energy: -20.928
tors. eta vs tors. theta energy: -47.193
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: 9, replica: 4
=====================================
Write number: 483
Temperature: 1.300000
Total energy: -485.200704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.200704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.419765 (E_RNA)
where:
Base-Base interactions energy: -344.942
where: short stacking energy: -136.193
Base-Backbone interact. energy: -0.649
local terms energy: -139.828054
where:
bonds (distance) C4'-P energy: -23.081
bonds (distance) P-C4' energy: -25.757
flat angles C4'-P-C4' energy: -30.580
flat angles P-C4'-P energy: -15.795
tors. eta vs tors. theta energy: -44.615
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 483
Temperature: 1.350000
Total energy: -474.971827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.971827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.966291 (E_RNA)
where:
Base-Base interactions energy: -336.988
where: short stacking energy: -126.736
Base-Backbone interact. energy: -0.036
local terms energy: -140.414316
where:
bonds (distance) C4'-P energy: -25.970
bonds (distance) P-C4' energy: -23.880
flat angles C4'-P-C4' energy: -30.939
flat angles P-C4'-P energy: -16.628
tors. eta vs tors. theta energy: -42.997
Dist. restrs. and SS energy: 0.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.472 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 484
Temperature: 0.900000
Total energy: -544.874881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.874881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.721116 (E_RNA)
where:
Base-Base interactions energy: -386.444
where: short stacking energy: -150.442
Base-Backbone interact. energy: -0.000
local terms energy: -159.276855
where:
bonds (distance) C4'-P energy: -29.463
bonds (distance) P-C4' energy: -25.530
flat angles C4'-P-C4' energy: -29.302
flat angles P-C4'-P energy: -26.824
tors. eta vs tors. theta energy: -48.158
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: 2, replica: 2
=====================================
Write number: 484
Temperature: 0.950000
Total energy: -538.691841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.691841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.942557 (E_RNA)
where:
Base-Base interactions energy: -379.164
where: short stacking energy: -151.215
Base-Backbone interact. energy: -0.004
local terms energy: -159.913669
where:
bonds (distance) C4'-P energy: -28.670
bonds (distance) P-C4' energy: -27.156
flat angles C4'-P-C4' energy: -33.620
flat angles P-C4'-P energy: -23.565
tors. eta vs tors. theta energy: -46.902
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 484
Temperature: 1.000000
Total energy: -537.882782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.882782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.693700 (E_RNA)
where:
Base-Base interactions energy: -386.905
where: short stacking energy: -154.820
Base-Backbone interact. energy: -0.001
local terms energy: -151.787016
where:
bonds (distance) C4'-P energy: -23.242
bonds (distance) P-C4' energy: -25.443
flat angles C4'-P-C4' energy: -28.447
flat angles P-C4'-P energy: -23.916
tors. eta vs tors. theta energy: -50.739
Dist. restrs. and SS energy: 0.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 484
Temperature: 1.050000
Total energy: -513.945463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.945463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.312055 (E_RNA)
where:
Base-Base interactions energy: -372.939
where: short stacking energy: -142.540
Base-Backbone interact. energy: -0.024
local terms energy: -142.847060
where:
bonds (distance) C4'-P energy: -27.355
bonds (distance) P-C4' energy: -23.632
flat angles C4'-P-C4' energy: -31.007
flat angles P-C4'-P energy: -13.942
tors. eta vs tors. theta energy: -46.912
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.497 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 484
Temperature: 1.100000
Total energy: -518.821655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.821655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.428559 (E_RNA)
where:
Base-Base interactions energy: -371.575
where: short stacking energy: -144.532
Base-Backbone interact. energy: -0.232
local terms energy: -147.621593
where:
bonds (distance) C4'-P energy: -23.234
bonds (distance) P-C4' energy: -19.800
flat angles C4'-P-C4' energy: -32.316
flat angles P-C4'-P energy: -26.025
tors. eta vs tors. theta energy: -46.246
Dist. restrs. and SS energy: 0.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 484
Temperature: 1.150000
Total energy: -507.795798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.795798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.448207 (E_RNA)
where:
Base-Base interactions energy: -362.165
where: short stacking energy: -143.914
Base-Backbone interact. energy: -0.641
local terms energy: -145.996070
where:
bonds (distance) C4'-P energy: -25.319
bonds (distance) P-C4' energy: -30.747
flat angles C4'-P-C4' energy: -28.570
flat angles P-C4'-P energy: -15.517
tors. eta vs tors. theta energy: -45.844
Dist. restrs. and SS energy: 0.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 484
Temperature: 1.200000
Total energy: -505.643642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.643642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.915641 (E_RNA)
where:
Base-Base interactions energy: -360.491
where: short stacking energy: -142.514
Base-Backbone interact. energy: -0.002
local terms energy: -145.422460
where:
bonds (distance) C4'-P energy: -24.052
bonds (distance) P-C4' energy: -28.386
flat angles C4'-P-C4' energy: -26.740
flat angles P-C4'-P energy: -20.342
tors. eta vs tors. theta energy: -45.903
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 484
Temperature: 1.250000
Total energy: -491.458346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.458346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.078833 (E_RNA)
where:
Base-Base interactions energy: -358.522
where: short stacking energy: -133.781
Base-Backbone interact. energy: -0.006
local terms energy: -133.740527
where:
bonds (distance) C4'-P energy: -15.625
bonds (distance) P-C4' energy: -26.222
flat angles C4'-P-C4' energy: -24.840
flat angles P-C4'-P energy: -22.680
tors. eta vs tors. theta energy: -44.374
Dist. restrs. and SS energy: 0.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 484
Temperature: 1.300000
Total energy: -483.457504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.457504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.926976 (E_RNA)
where:
Base-Base interactions energy: -349.965
where: short stacking energy: -132.167
Base-Backbone interact. energy: 1.214
local terms energy: -135.175584
where:
bonds (distance) C4'-P energy: -16.841
bonds (distance) P-C4' energy: -28.405
flat angles C4'-P-C4' energy: -31.386
flat angles P-C4'-P energy: -14.473
tors. eta vs tors. theta energy: -44.071
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 484
Temperature: 1.350000
Total energy: -487.108777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.108777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.536935 (E_RNA)
where:
Base-Base interactions energy: -346.556
where: short stacking energy: -131.305
Base-Backbone interact. energy: -0.034
local terms energy: -142.171384
where:
bonds (distance) C4'-P energy: -23.900
bonds (distance) P-C4' energy: -27.521
flat angles C4'-P-C4' energy: -29.177
flat angles P-C4'-P energy: -16.526
tors. eta vs tors. theta energy: -45.047
Dist. restrs. and SS energy: 1.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 485
Temperature: 0.900000
Total energy: -556.801548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.801548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.105500 (E_RNA)
where:
Base-Base interactions energy: -388.440
where: short stacking energy: -153.417
Base-Backbone interact. energy: -0.000
local terms energy: -171.611392
where:
bonds (distance) C4'-P energy: -29.398
bonds (distance) P-C4' energy: -30.657
flat angles C4'-P-C4' energy: -34.036
flat angles P-C4'-P energy: -26.011
tors. eta vs tors. theta energy: -51.510
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.946 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 485
Temperature: 0.950000
Total energy: -547.208837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.208837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.770614 (E_RNA)
where:
Base-Base interactions energy: -384.308
where: short stacking energy: -146.814
Base-Backbone interact. energy: -0.001
local terms energy: -163.616550
where:
bonds (distance) C4'-P energy: -28.710
bonds (distance) P-C4' energy: -30.845
flat angles C4'-P-C4' energy: -34.145
flat angles P-C4'-P energy: -23.483
tors. eta vs tors. theta energy: -46.434
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 485
Temperature: 1.000000
Total energy: -527.704543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.704543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.909936 (E_RNA)
where:
Base-Base interactions energy: -380.749
where: short stacking energy: -156.251
Base-Backbone interact. energy: -0.002
local terms energy: -147.158751
where:
bonds (distance) C4'-P energy: -26.778
bonds (distance) P-C4' energy: -19.905
flat angles C4'-P-C4' energy: -27.312
flat angles P-C4'-P energy: -24.573
tors. eta vs tors. theta energy: -48.590
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 485
Temperature: 1.050000
Total energy: -529.908976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.908976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.347803 (E_RNA)
where:
Base-Base interactions energy: -382.290
where: short stacking energy: -148.011
Base-Backbone interact. energy: -0.009
local terms energy: -148.048888
where:
bonds (distance) C4'-P energy: -22.269
bonds (distance) P-C4' energy: -24.743
flat angles C4'-P-C4' energy: -28.193
flat angles P-C4'-P energy: -24.582
tors. eta vs tors. theta energy: -48.262
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 485
Temperature: 1.100000
Total energy: -516.335382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.335382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.511803 (E_RNA)
where:
Base-Base interactions energy: -370.369
where: short stacking energy: -140.917
Base-Backbone interact. energy: -0.001
local terms energy: -146.142433
where:
bonds (distance) C4'-P energy: -28.261
bonds (distance) P-C4' energy: -19.913
flat angles C4'-P-C4' energy: -28.684
flat angles P-C4'-P energy: -25.208
tors. eta vs tors. theta energy: -44.076
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 485
Temperature: 1.150000
Total energy: -491.195280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.195280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.723883 (E_RNA)
where:
Base-Base interactions energy: -361.570
where: short stacking energy: -139.851
Base-Backbone interact. energy: 1.621
local terms energy: -131.774733
where:
bonds (distance) C4'-P energy: -19.672
bonds (distance) P-C4' energy: -20.847
flat angles C4'-P-C4' energy: -27.179
flat angles P-C4'-P energy: -20.256
tors. eta vs tors. theta energy: -43.821
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: 7, replica: 8
=====================================
Write number: 485
Temperature: 1.200000
Total energy: -502.236662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.236662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.581478 (E_RNA)
where:
Base-Base interactions energy: -371.648
where: short stacking energy: -143.627
Base-Backbone interact. energy: -0.126
local terms energy: -132.534935
where:
bonds (distance) C4'-P energy: -15.179
bonds (distance) P-C4' energy: -24.446
flat angles C4'-P-C4' energy: -25.395
flat angles P-C4'-P energy: -20.585
tors. eta vs tors. theta energy: -46.931
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.727 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 485
Temperature: 1.250000
Total energy: -485.024115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.024115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.665288 (E_RNA)
where:
Base-Base interactions energy: -351.405
where: short stacking energy: -132.360
Base-Backbone interact. energy: 1.679
local terms energy: -135.939531
where:
bonds (distance) C4'-P energy: -27.865
bonds (distance) P-C4' energy: -20.818
flat angles C4'-P-C4' energy: -25.321
flat angles P-C4'-P energy: -20.208
tors. eta vs tors. theta energy: -41.727
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: 9, replica: 9
=====================================
Write number: 485
Temperature: 1.300000
Total energy: -479.903381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.903381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.152565 (E_RNA)
where:
Base-Base interactions energy: -349.003
where: short stacking energy: -139.015
Base-Backbone interact. energy: -0.222
local terms energy: -132.936669
where:
bonds (distance) C4'-P energy: -19.002
bonds (distance) P-C4' energy: -20.296
flat angles C4'-P-C4' energy: -32.751
flat angles P-C4'-P energy: -17.109
tors. eta vs tors. theta energy: -43.780
Dist. restrs. and SS energy: 1.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.009 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 485
Temperature: 1.350000
Total energy: -470.140240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.140240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.775308 (E_RNA)
where:
Base-Base interactions energy: -334.736
where: short stacking energy: -122.960
Base-Backbone interact. energy: -0.002
local terms energy: -136.037440
where:
bonds (distance) C4'-P energy: -24.009
bonds (distance) P-C4' energy: -21.115
flat angles C4'-P-C4' energy: -24.518
flat angles P-C4'-P energy: -20.739
tors. eta vs tors. theta energy: -45.657
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: 10
=====================================
Write number: 486
Temperature: 0.900000
Total energy: -554.740608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.740608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.284306 (E_RNA)
where:
Base-Base interactions energy: -391.842
where: short stacking energy: -153.558
Base-Backbone interact. energy: -0.588
local terms energy: -162.854776
where:
bonds (distance) C4'-P energy: -27.386
bonds (distance) P-C4' energy: -28.669
flat angles C4'-P-C4' energy: -29.808
flat angles P-C4'-P energy: -26.793
tors. eta vs tors. theta energy: -50.199
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 486
Temperature: 0.950000
Total energy: -547.077895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.077895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.190534 (E_RNA)
where:
Base-Base interactions energy: -382.654
where: short stacking energy: -152.367
Base-Backbone interact. energy: -0.280
local terms energy: -165.827737
where:
bonds (distance) C4'-P energy: -28.545
bonds (distance) P-C4' energy: -30.923
flat angles C4'-P-C4' energy: -31.846
flat angles P-C4'-P energy: -24.867
tors. eta vs tors. theta energy: -49.647
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.572 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 486
Temperature: 1.000000
Total energy: -528.837809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.837809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.994066 (E_RNA)
where:
Base-Base interactions energy: -374.618
where: short stacking energy: -141.746
Base-Backbone interact. energy: -0.003
local terms energy: -156.063019
where:
bonds (distance) C4'-P energy: -27.253
bonds (distance) P-C4' energy: -28.446
flat angles C4'-P-C4' energy: -30.307
flat angles P-C4'-P energy: -23.190
tors. eta vs tors. theta energy: -46.868
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.690 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 486
Temperature: 1.050000
Total energy: -526.962538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.962538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.826081 (E_RNA)
where:
Base-Base interactions energy: -373.429
where: short stacking energy: -151.260
Base-Backbone interact. energy: -0.173
local terms energy: -154.223973
where:
bonds (distance) C4'-P energy: -23.155
bonds (distance) P-C4' energy: -30.210
flat angles C4'-P-C4' energy: -30.752
flat angles P-C4'-P energy: -20.629
tors. eta vs tors. theta energy: -49.478
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: 5
=====================================
Write number: 486
Temperature: 1.100000
Total energy: -506.003157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.003157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.407955 (E_RNA)
where:
Base-Base interactions energy: -356.848
where: short stacking energy: -145.184
Base-Backbone interact. energy: -0.017
local terms energy: -149.542855
where:
bonds (distance) C4'-P energy: -23.597
bonds (distance) P-C4' energy: -26.556
flat angles C4'-P-C4' energy: -28.629
flat angles P-C4'-P energy: -26.534
tors. eta vs tors. theta energy: -44.227
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 486
Temperature: 1.150000
Total energy: -503.149987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.149987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.511337 (E_RNA)
where:
Base-Base interactions energy: -366.197
where: short stacking energy: -144.267
Base-Backbone interact. energy: -0.003
local terms energy: -137.311735
where:
bonds (distance) C4'-P energy: -18.855
bonds (distance) P-C4' energy: -28.279
flat angles C4'-P-C4' energy: -28.133
flat angles P-C4'-P energy: -15.807
tors. eta vs tors. theta energy: -46.238
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 486
Temperature: 1.200000
Total energy: -491.992539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.992539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.424296 (E_RNA)
where:
Base-Base interactions energy: -360.733
where: short stacking energy: -135.580
Base-Backbone interact. energy: -0.452
local terms energy: -132.197213
where:
bonds (distance) C4'-P energy: -23.793
bonds (distance) P-C4' energy: -18.796
flat angles C4'-P-C4' energy: -23.898
flat angles P-C4'-P energy: -20.814
tors. eta vs tors. theta energy: -44.896
Dist. restrs. and SS energy: 0.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.958 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 486
Temperature: 1.250000
Total energy: -481.513085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.513085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.969383 (E_RNA)
where:
Base-Base interactions energy: -353.534
where: short stacking energy: -133.969
Base-Backbone interact. energy: -0.030
local terms energy: -128.405450
where:
bonds (distance) C4'-P energy: -15.859
bonds (distance) P-C4' energy: -17.250
flat angles C4'-P-C4' energy: -29.855
flat angles P-C4'-P energy: -21.760
tors. eta vs tors. theta energy: -43.681
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 486
Temperature: 1.300000
Total energy: -492.219653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.219653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.639205 (E_RNA)
where:
Base-Base interactions energy: -357.494
where: short stacking energy: -135.359
Base-Backbone interact. energy: -0.161
local terms energy: -134.984132
where:
bonds (distance) C4'-P energy: -21.059
bonds (distance) P-C4' energy: -28.026
flat angles C4'-P-C4' energy: -23.232
flat angles P-C4'-P energy: -18.515
tors. eta vs tors. theta energy: -44.153
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: 10, replica: 9
=====================================
Write number: 486
Temperature: 1.350000
Total energy: -471.136175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.136175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.680822 (E_RNA)
where:
Base-Base interactions energy: -344.046
where: short stacking energy: -132.544
Base-Backbone interact. energy: -0.031
local terms energy: -131.354728
where:
bonds (distance) C4'-P energy: -15.988
bonds (distance) P-C4' energy: -25.519
flat angles C4'-P-C4' energy: -24.692
flat angles P-C4'-P energy: -22.060
tors. eta vs tors. theta energy: -43.095
Dist. restrs. and SS energy: 1.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.752 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 487
Temperature: 0.900000
Total energy: -555.895277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.895277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.729571 (E_RNA)
where:
Base-Base interactions energy: -384.699
where: short stacking energy: -152.082
Base-Backbone interact. energy: -0.000
local terms energy: -172.029797
where:
bonds (distance) C4'-P energy: -31.423
bonds (distance) P-C4' energy: -29.207
flat angles C4'-P-C4' energy: -36.716
flat angles P-C4'-P energy: -22.480
tors. eta vs tors. theta energy: -52.204
Dist. restrs. and SS energy: 0.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 487
Temperature: 0.950000
Total energy: -543.962315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.962315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.124027 (E_RNA)
where:
Base-Base interactions energy: -384.497
where: short stacking energy: -144.298
Base-Backbone interact. energy: -0.001
local terms energy: -159.774685
where:
bonds (distance) C4'-P energy: -21.764
bonds (distance) P-C4' energy: -29.380
flat angles C4'-P-C4' energy: -33.007
flat angles P-C4'-P energy: -26.934
tors. eta vs tors. theta energy: -48.691
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 487
Temperature: 1.000000
Total energy: -540.653525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.653525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.940635 (E_RNA)
where:
Base-Base interactions energy: -384.536
where: short stacking energy: -150.293
Base-Backbone interact. energy: -0.005
local terms energy: -157.000598
where:
bonds (distance) C4'-P energy: -22.144
bonds (distance) P-C4' energy: -27.317
flat angles C4'-P-C4' energy: -33.206
flat angles P-C4'-P energy: -24.186
tors. eta vs tors. theta energy: -50.148
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 487
Temperature: 1.050000
Total energy: -518.793566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.793566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.140324 (E_RNA)
where:
Base-Base interactions energy: -374.464
where: short stacking energy: -138.889
Base-Backbone interact. energy: -0.209
local terms energy: -146.353955
where:
bonds (distance) C4'-P energy: -23.071
bonds (distance) P-C4' energy: -26.486
flat angles C4'-P-C4' energy: -30.143
flat angles P-C4'-P energy: -17.914
tors. eta vs tors. theta energy: -48.740
Dist. restrs. and SS energy: 1.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 487
Temperature: 1.100000
Total energy: -524.464802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.464802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.715363 (E_RNA)
where:
Base-Base interactions energy: -374.080
where: short stacking energy: -142.760
Base-Backbone interact. energy: -0.119
local terms energy: -150.515837
where:
bonds (distance) C4'-P energy: -26.003
bonds (distance) P-C4' energy: -28.041
flat angles C4'-P-C4' energy: -27.842
flat angles P-C4'-P energy: -20.732
tors. eta vs tors. theta energy: -47.898
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 487
Temperature: 1.150000
Total energy: -503.725665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.725665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.403153 (E_RNA)
where:
Base-Base interactions energy: -356.673
where: short stacking energy: -133.664
Base-Backbone interact. energy: -0.031
local terms energy: -147.698513
where:
bonds (distance) C4'-P energy: -20.119
bonds (distance) P-C4' energy: -32.663
flat angles C4'-P-C4' energy: -30.127
flat angles P-C4'-P energy: -19.540
tors. eta vs tors. theta energy: -45.249
Dist. restrs. and SS energy: 0.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 487
Temperature: 1.200000
Total energy: -497.641263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.641263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.949625 (E_RNA)
where:
Base-Base interactions energy: -353.048
where: short stacking energy: -135.045
Base-Backbone interact. energy: -0.010
local terms energy: -146.592087
where:
bonds (distance) C4'-P energy: -30.738
bonds (distance) P-C4' energy: -23.604
flat angles C4'-P-C4' energy: -30.127
flat angles P-C4'-P energy: -17.669
tors. eta vs tors. theta energy: -44.454
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.700 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 487
Temperature: 1.250000
Total energy: -475.089441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.089441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.410182 (E_RNA)
where:
Base-Base interactions energy: -344.130
where: short stacking energy: -131.721
Base-Backbone interact. energy: -0.010
local terms energy: -132.270526
where:
bonds (distance) C4'-P energy: -17.691
bonds (distance) P-C4' energy: -26.008
flat angles C4'-P-C4' energy: -26.872
flat angles P-C4'-P energy: -17.474
tors. eta vs tors. theta energy: -44.225
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: 9, replica: 4
=====================================
Write number: 487
Temperature: 1.300000
Total energy: -499.129016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.129016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.486761 (E_RNA)
where:
Base-Base interactions energy: -355.679
where: short stacking energy: -135.158
Base-Backbone interact. energy: -0.011
local terms energy: -143.797197
where:
bonds (distance) C4'-P energy: -18.761
bonds (distance) P-C4' energy: -23.336
flat angles C4'-P-C4' energy: -31.073
flat angles P-C4'-P energy: -25.255
tors. eta vs tors. theta energy: -45.373
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 487
Temperature: 1.350000
Total energy: -445.085689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.085689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.840213 (E_RNA)
where:
Base-Base interactions energy: -322.800
where: short stacking energy: -114.017
Base-Backbone interact. energy: 0.272
local terms energy: -123.312977
where:
bonds (distance) C4'-P energy: -26.486
bonds (distance) P-C4' energy: -20.692
flat angles C4'-P-C4' energy: -19.137
flat angles P-C4'-P energy: -17.846
tors. eta vs tors. theta energy: -39.153
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: 1, replica: 6
=====================================
Write number: 488
Temperature: 0.900000
Total energy: -540.989821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.989821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.360146 (E_RNA)
where:
Base-Base interactions energy: -382.106
where: short stacking energy: -143.244
Base-Backbone interact. energy: -0.002
local terms energy: -159.409097
where:
bonds (distance) C4'-P energy: -24.584
bonds (distance) P-C4' energy: -31.523
flat angles C4'-P-C4' energy: -30.320
flat angles P-C4'-P energy: -25.236
tors. eta vs tors. theta energy: -47.746
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 488
Temperature: 0.950000
Total energy: -545.758866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.758866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.394545 (E_RNA)
where:
Base-Base interactions energy: -382.863
where: short stacking energy: -143.607
Base-Backbone interact. energy: -0.010
local terms energy: -163.521162
where:
bonds (distance) C4'-P energy: -31.977
bonds (distance) P-C4' energy: -30.458
flat angles C4'-P-C4' energy: -28.028
flat angles P-C4'-P energy: -24.833
tors. eta vs tors. theta energy: -48.225
Dist. restrs. and SS energy: 0.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 488
Temperature: 1.000000
Total energy: -520.470156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.470156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.673757 (E_RNA)
where:
Base-Base interactions energy: -369.385
where: short stacking energy: -148.320
Base-Backbone interact. energy: -0.011
local terms energy: -151.474316
where:
bonds (distance) C4'-P energy: -23.640
bonds (distance) P-C4' energy: -25.699
flat angles C4'-P-C4' energy: -31.628
flat angles P-C4'-P energy: -21.791
tors. eta vs tors. theta energy: -48.716
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 488
Temperature: 1.050000
Total energy: -527.370497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.370497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.617227 (E_RNA)
where:
Base-Base interactions energy: -370.874
where: short stacking energy: -144.257
Base-Backbone interact. energy: -0.012
local terms energy: -156.731290
where:
bonds (distance) C4'-P energy: -25.849
bonds (distance) P-C4' energy: -31.972
flat angles C4'-P-C4' energy: -29.455
flat angles P-C4'-P energy: -21.477
tors. eta vs tors. theta energy: -47.977
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 488
Temperature: 1.100000
Total energy: -524.647606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.647606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.859735 (E_RNA)
where:
Base-Base interactions energy: -371.033
where: short stacking energy: -146.636
Base-Backbone interact. energy: -0.469
local terms energy: -153.357203
where:
bonds (distance) C4'-P energy: -22.608
bonds (distance) P-C4' energy: -24.499
flat angles C4'-P-C4' energy: -31.502
flat angles P-C4'-P energy: -25.269
tors. eta vs tors. theta energy: -49.479
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: 2
=====================================
Write number: 488
Temperature: 1.150000
Total energy: -511.248616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.248616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.567911 (E_RNA)
where:
Base-Base interactions energy: -369.102
where: short stacking energy: -141.342
Base-Backbone interact. energy: -0.002
local terms energy: -142.463866
where:
bonds (distance) C4'-P energy: -26.967
bonds (distance) P-C4' energy: -18.668
flat angles C4'-P-C4' energy: -30.251
flat angles P-C4'-P energy: -19.508
tors. eta vs tors. theta energy: -47.070
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 488
Temperature: 1.200000
Total energy: -496.665694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.665694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.162363 (E_RNA)
where:
Base-Base interactions energy: -348.671
where: short stacking energy: -128.661
Base-Backbone interact. energy: -0.081
local terms energy: -148.808812
where:
bonds (distance) C4'-P energy: -25.471
bonds (distance) P-C4' energy: -31.480
flat angles C4'-P-C4' energy: -26.638
flat angles P-C4'-P energy: -18.122
tors. eta vs tors. theta energy: -47.098
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 488
Temperature: 1.250000
Total energy: -475.706256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.706256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.770574 (E_RNA)
where:
Base-Base interactions energy: -344.340
where: short stacking energy: -134.025
Base-Backbone interact. energy: -0.266
local terms energy: -132.164788
where:
bonds (distance) C4'-P energy: -27.905
bonds (distance) P-C4' energy: -29.068
flat angles C4'-P-C4' energy: -23.687
flat angles P-C4'-P energy: -11.187
tors. eta vs tors. theta energy: -40.317
Dist. restrs. and SS energy: 1.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 488
Temperature: 1.300000
Total energy: -465.832902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.832902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.442137 (E_RNA)
where:
Base-Base interactions energy: -342.942
where: short stacking energy: -130.212
Base-Backbone interact. energy: -0.043
local terms energy: -123.456662
where:
bonds (distance) C4'-P energy: -16.137
bonds (distance) P-C4' energy: -19.535
flat angles C4'-P-C4' energy: -25.833
flat angles P-C4'-P energy: -18.088
tors. eta vs tors. theta energy: -43.863
Dist. restrs. and SS energy: 0.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 488
Temperature: 1.350000
Total energy: -481.955865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.955865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.525156 (E_RNA)
where:
Base-Base interactions energy: -345.380
where: short stacking energy: -123.965
Base-Backbone interact. energy: -0.010
local terms energy: -139.305844
where:
bonds (distance) C4'-P energy: -19.868
bonds (distance) P-C4' energy: -22.584
flat angles C4'-P-C4' energy: -32.658
flat angles P-C4'-P energy: -17.741
tors. eta vs tors. theta energy: -46.454
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.170 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 489
Temperature: 0.900000
Total energy: -542.617428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.617428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.045922 (E_RNA)
where:
Base-Base interactions energy: -389.892
where: short stacking energy: -154.443
Base-Backbone interact. energy: -0.212
local terms energy: -152.942447
where:
bonds (distance) C4'-P energy: -23.978
bonds (distance) P-C4' energy: -26.856
flat angles C4'-P-C4' energy: -31.885
flat angles P-C4'-P energy: -22.262
tors. eta vs tors. theta energy: -47.962
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 489
Temperature: 0.950000
Total energy: -543.079427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.079427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.506448 (E_RNA)
where:
Base-Base interactions energy: -385.440
where: short stacking energy: -148.989
Base-Backbone interact. energy: -0.011
local terms energy: -158.585358
where:
bonds (distance) C4'-P energy: -29.191
bonds (distance) P-C4' energy: -31.217
flat angles C4'-P-C4' energy: -26.739
flat angles P-C4'-P energy: -21.045
tors. eta vs tors. theta energy: -50.394
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 489
Temperature: 1.000000
Total energy: -538.197392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.197392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.989744 (E_RNA)
where:
Base-Base interactions energy: -376.767
where: short stacking energy: -152.862
Base-Backbone interact. energy: -0.082
local terms energy: -162.140797
where:
bonds (distance) C4'-P energy: -25.605
bonds (distance) P-C4' energy: -28.105
flat angles C4'-P-C4' energy: -31.229
flat angles P-C4'-P energy: -27.096
tors. eta vs tors. theta energy: -50.105
Dist. restrs. and SS energy: 0.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 489
Temperature: 1.050000
Total energy: -534.219168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.219168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.475663 (E_RNA)
where:
Base-Base interactions energy: -376.415
where: short stacking energy: -151.549
Base-Backbone interact. energy: -0.315
local terms energy: -157.745206
where:
bonds (distance) C4'-P energy: -23.771
bonds (distance) P-C4' energy: -29.329
flat angles C4'-P-C4' energy: -34.629
flat angles P-C4'-P energy: -22.181
tors. eta vs tors. theta energy: -47.834
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 489
Temperature: 1.100000
Total energy: -514.188234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.188234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.653591 (E_RNA)
where:
Base-Base interactions energy: -365.711
where: short stacking energy: -150.540
Base-Backbone interact. energy: -0.065
local terms energy: -148.877227
where:
bonds (distance) C4'-P energy: -31.753
bonds (distance) P-C4' energy: -30.244
flat angles C4'-P-C4' energy: -23.251
flat angles P-C4'-P energy: -15.603
tors. eta vs tors. theta energy: -48.026
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 489
Temperature: 1.150000
Total energy: -507.445056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.445056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.853063 (E_RNA)
where:
Base-Base interactions energy: -355.543
where: short stacking energy: -137.119
Base-Backbone interact. energy: -0.582
local terms energy: -151.727816
where:
bonds (distance) C4'-P energy: -26.956
bonds (distance) P-C4' energy: -29.363
flat angles C4'-P-C4' energy: -32.822
flat angles P-C4'-P energy: -19.276
tors. eta vs tors. theta energy: -43.311
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 489
Temperature: 1.200000
Total energy: -508.889325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.889325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.101352 (E_RNA)
where:
Base-Base interactions energy: -357.733
where: short stacking energy: -132.459
Base-Backbone interact. energy: -0.003
local terms energy: -151.365115
where:
bonds (distance) C4'-P energy: -22.917
bonds (distance) P-C4' energy: -29.843
flat angles C4'-P-C4' energy: -31.354
flat angles P-C4'-P energy: -20.378
tors. eta vs tors. theta energy: -46.873
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: 8, replica: 9
=====================================
Write number: 489
Temperature: 1.250000
Total energy: -501.013913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.013913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.334622 (E_RNA)
where:
Base-Base interactions energy: -350.955
where: short stacking energy: -134.000
Base-Backbone interact. energy: -0.026
local terms energy: -150.353419
where:
bonds (distance) C4'-P energy: -30.184
bonds (distance) P-C4' energy: -29.411
flat angles C4'-P-C4' energy: -27.794
flat angles P-C4'-P energy: -16.170
tors. eta vs tors. theta energy: -46.795
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: 9, replica: 7
=====================================
Write number: 489
Temperature: 1.300000
Total energy: -476.335296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.335296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.573835 (E_RNA)
where:
Base-Base interactions energy: -346.721
where: short stacking energy: -132.782
Base-Backbone interact. energy: -0.108
local terms energy: -129.744740
where:
bonds (distance) C4'-P energy: -21.328
bonds (distance) P-C4' energy: -14.692
flat angles C4'-P-C4' energy: -31.151
flat angles P-C4'-P energy: -15.737
tors. eta vs tors. theta energy: -46.836
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 489
Temperature: 1.350000
Total energy: -481.009761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.009761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.914926 (E_RNA)
where:
Base-Base interactions energy: -342.280
where: short stacking energy: -128.160
Base-Backbone interact. energy: -0.012
local terms energy: -139.623596
where:
bonds (distance) C4'-P energy: -23.113
bonds (distance) P-C4' energy: -27.109
flat angles C4'-P-C4' energy: -27.850
flat angles P-C4'-P energy: -17.332
tors. eta vs tors. theta energy: -44.220
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: 1, replica: 5
=====================================
Write number: 490
Temperature: 0.900000
Total energy: -549.313351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.313351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.386110 (E_RNA)
where:
Base-Base interactions energy: -392.763
where: short stacking energy: -157.203
Base-Backbone interact. energy: -0.084
local terms energy: -156.539284
where:
bonds (distance) C4'-P energy: -24.083
bonds (distance) P-C4' energy: -29.079
flat angles C4'-P-C4' energy: -31.255
flat angles P-C4'-P energy: -20.647
tors. eta vs tors. theta energy: -51.475
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 490
Temperature: 0.950000
Total energy: -542.296958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.296958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.628955 (E_RNA)
where:
Base-Base interactions energy: -374.320
where: short stacking energy: -151.509
Base-Backbone interact. energy: -0.214
local terms energy: -168.094702
where:
bonds (distance) C4'-P energy: -31.894
bonds (distance) P-C4' energy: -27.180
flat angles C4'-P-C4' energy: -33.992
flat angles P-C4'-P energy: -26.650
tors. eta vs tors. theta energy: -48.379
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: 3, replica: 10
=====================================
Write number: 490
Temperature: 1.000000
Total energy: -546.077289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.077289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.337641 (E_RNA)
where:
Base-Base interactions energy: -385.419
where: short stacking energy: -147.461
Base-Backbone interact. energy: -0.003
local terms energy: -160.914970
where:
bonds (distance) C4'-P energy: -29.195
bonds (distance) P-C4' energy: -25.341
flat angles C4'-P-C4' energy: -34.848
flat angles P-C4'-P energy: -22.247
tors. eta vs tors. theta energy: -49.284
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 490
Temperature: 1.050000
Total energy: -534.738773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.738773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.043522 (E_RNA)
where:
Base-Base interactions energy: -387.546
where: short stacking energy: -155.602
Base-Backbone interact. energy: -0.043
local terms energy: -147.454524
where:
bonds (distance) C4'-P energy: -26.420
bonds (distance) P-C4' energy: -21.274
flat angles C4'-P-C4' energy: -29.632
flat angles P-C4'-P energy: -21.298
tors. eta vs tors. theta energy: -48.831
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 490
Temperature: 1.100000
Total energy: -506.451916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.451916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.879204 (E_RNA)
where:
Base-Base interactions energy: -362.730
where: short stacking energy: -134.174
Base-Backbone interact. energy: -0.040
local terms energy: -144.108813
where:
bonds (distance) C4'-P energy: -22.508
bonds (distance) P-C4' energy: -26.316
flat angles C4'-P-C4' energy: -25.657
flat angles P-C4'-P energy: -23.185
tors. eta vs tors. theta energy: -46.443
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: 1
=====================================
Write number: 490
Temperature: 1.150000
Total energy: -507.728482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.728482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.139495 (E_RNA)
where:
Base-Base interactions energy: -364.383
where: short stacking energy: -145.517
Base-Backbone interact. energy: -0.003
local terms energy: -143.753231
where:
bonds (distance) C4'-P energy: -22.111
bonds (distance) P-C4' energy: -20.662
flat angles C4'-P-C4' energy: -31.017
flat angles P-C4'-P energy: -24.250
tors. eta vs tors. theta energy: -45.713
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 490
Temperature: 1.200000
Total energy: -496.195097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.195097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.676439 (E_RNA)
where:
Base-Base interactions energy: -352.372
where: short stacking energy: -137.284
Base-Backbone interact. energy: -0.240
local terms energy: -144.177136
where:
bonds (distance) C4'-P energy: -23.467
bonds (distance) P-C4' energy: -22.095
flat angles C4'-P-C4' energy: -29.190
flat angles P-C4'-P energy: -23.452
tors. eta vs tors. theta energy: -45.972
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 490
Temperature: 1.250000
Total energy: -500.674886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.674886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.928654 (E_RNA)
where:
Base-Base interactions energy: -357.790
where: short stacking energy: -140.192
Base-Backbone interact. energy: -0.561
local terms energy: -143.577422
where:
bonds (distance) C4'-P energy: -20.727
bonds (distance) P-C4' energy: -27.490
flat angles C4'-P-C4' energy: -32.189
flat angles P-C4'-P energy: -15.196
tors. eta vs tors. theta energy: -47.975
Dist. restrs. and SS energy: 1.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 490
Temperature: 1.300000
Total energy: -496.201618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.201618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.075891 (E_RNA)
where:
Base-Base interactions energy: -361.096
where: short stacking energy: -140.288
Base-Backbone interact. energy: -0.019
local terms energy: -137.661699
where:
bonds (distance) C4'-P energy: -16.241
bonds (distance) P-C4' energy: -26.085
flat angles C4'-P-C4' energy: -26.123
flat angles P-C4'-P energy: -21.304
tors. eta vs tors. theta energy: -47.908
Dist. restrs. and SS energy: 1.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 490
Temperature: 1.350000
Total energy: -463.534552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.534552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.161045 (E_RNA)
where:
Base-Base interactions energy: -349.091
where: short stacking energy: -131.457
Base-Backbone interact. energy: -0.047
local terms energy: -116.654462
where:
bonds (distance) C4'-P energy: -18.344
bonds (distance) P-C4' energy: -12.398
flat angles C4'-P-C4' energy: -26.522
flat angles P-C4'-P energy: -16.860
tors. eta vs tors. theta energy: -42.531
Dist. restrs. and SS energy: 0.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.631 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 491
Temperature: 0.900000
Total energy: -545.188263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.188263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.212965 (E_RNA)
where:
Base-Base interactions energy: -390.134
where: short stacking energy: -154.427
Base-Backbone interact. energy: -0.004
local terms energy: -155.317231
where:
bonds (distance) C4'-P energy: -24.269
bonds (distance) P-C4' energy: -24.756
flat angles C4'-P-C4' energy: -31.121
flat angles P-C4'-P energy: -27.433
tors. eta vs tors. theta energy: -47.738
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 491
Temperature: 0.950000
Total energy: -539.150041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.150041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.318467 (E_RNA)
where:
Base-Base interactions energy: -386.568
where: short stacking energy: -156.070
Base-Backbone interact. energy: -0.126
local terms energy: -152.624908
where:
bonds (distance) C4'-P energy: -27.691
bonds (distance) P-C4' energy: -22.097
flat angles C4'-P-C4' energy: -31.369
flat angles P-C4'-P energy: -24.534
tors. eta vs tors. theta energy: -46.935
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 491
Temperature: 1.000000
Total energy: -521.688749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.688749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.900578 (E_RNA)
where:
Base-Base interactions energy: -373.261
where: short stacking energy: -140.978
Base-Backbone interact. energy: -0.177
local terms energy: -148.462890
where:
bonds (distance) C4'-P energy: -18.861
bonds (distance) P-C4' energy: -28.807
flat angles C4'-P-C4' energy: -29.127
flat angles P-C4'-P energy: -24.305
tors. eta vs tors. theta energy: -47.364
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: 4, replica: 2
=====================================
Write number: 491
Temperature: 1.050000
Total energy: -524.215880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.215880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.599157 (E_RNA)
where:
Base-Base interactions energy: -366.809
where: short stacking energy: -143.666
Base-Backbone interact. energy: -0.082
local terms energy: -157.707816
where:
bonds (distance) C4'-P energy: -24.763
bonds (distance) P-C4' energy: -30.544
flat angles C4'-P-C4' energy: -30.971
flat angles P-C4'-P energy: -24.440
tors. eta vs tors. theta energy: -46.990
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 491
Temperature: 1.100000
Total energy: -516.816804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.816804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.259065 (E_RNA)
where:
Base-Base interactions energy: -363.863
where: short stacking energy: -147.607
Base-Backbone interact. energy: -0.000
local terms energy: -156.706467
where:
bonds (distance) C4'-P energy: -27.324
bonds (distance) P-C4' energy: -24.702
flat angles C4'-P-C4' energy: -29.011
flat angles P-C4'-P energy: -27.498
tors. eta vs tors. theta energy: -48.171
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.311 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 491
Temperature: 1.150000
Total energy: -506.108099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.108099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.283832 (E_RNA)
where:
Base-Base interactions energy: -370.291
where: short stacking energy: -145.391
Base-Backbone interact. energy: 4.370
local terms energy: -140.361952
where:
bonds (distance) C4'-P energy: -20.977
bonds (distance) P-C4' energy: -23.683
flat angles C4'-P-C4' energy: -29.318
flat angles P-C4'-P energy: -20.636
tors. eta vs tors. theta energy: -45.749
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 491
Temperature: 1.200000
Total energy: -499.796417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.796417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.549406 (E_RNA)
where:
Base-Base interactions energy: -347.925
where: short stacking energy: -135.173
Base-Backbone interact. energy: -0.029
local terms energy: -153.852354
where:
bonds (distance) C4'-P energy: -32.112
bonds (distance) P-C4' energy: -31.732
flat angles C4'-P-C4' energy: -26.948
flat angles P-C4'-P energy: -22.885
tors. eta vs tors. theta energy: -40.175
Dist. restrs. and SS energy: 0.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.258 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 491
Temperature: 1.250000
Total energy: -490.409781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.409781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.887923 (E_RNA)
where:
Base-Base interactions energy: -351.112
where: short stacking energy: -125.990
Base-Backbone interact. energy: -0.160
local terms energy: -139.616375
where:
bonds (distance) C4'-P energy: -20.701
bonds (distance) P-C4' energy: -25.624
flat angles C4'-P-C4' energy: -26.716
flat angles P-C4'-P energy: -19.484
tors. eta vs tors. theta energy: -47.092
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 491
Temperature: 1.300000
Total energy: -486.391517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.391517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.105824 (E_RNA)
where:
Base-Base interactions energy: -355.782
where: short stacking energy: -141.375
Base-Backbone interact. energy: -0.092
local terms energy: -131.232378
where:
bonds (distance) C4'-P energy: -11.933
bonds (distance) P-C4' energy: -28.892
flat angles C4'-P-C4' energy: -28.081
flat angles P-C4'-P energy: -15.083
tors. eta vs tors. theta energy: -47.244
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: 10, replica: 7
=====================================
Write number: 491
Temperature: 1.350000
Total energy: -453.089656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.089656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.134433 (E_RNA)
where:
Base-Base interactions energy: -337.381
where: short stacking energy: -118.843
Base-Backbone interact. energy: -0.294
local terms energy: -116.458935
where:
bonds (distance) C4'-P energy: -16.896
bonds (distance) P-C4' energy: -22.903
flat angles C4'-P-C4' energy: -24.419
flat angles P-C4'-P energy: -12.231
tors. eta vs tors. theta energy: -40.010
Dist. restrs. and SS energy: 1.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 492
Temperature: 0.900000
Total energy: -540.805280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.805280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.183418 (E_RNA)
where:
Base-Base interactions energy: -389.770
where: short stacking energy: -154.154
Base-Backbone interact. energy: -0.004
local terms energy: -151.409488
where:
bonds (distance) C4'-P energy: -24.988
bonds (distance) P-C4' energy: -27.221
flat angles C4'-P-C4' energy: -32.683
flat angles P-C4'-P energy: -23.040
tors. eta vs tors. theta energy: -43.477
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 492
Temperature: 0.950000
Total energy: -551.160701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.160701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.518216 (E_RNA)
where:
Base-Base interactions energy: -385.576
where: short stacking energy: -157.099
Base-Backbone interact. energy: -0.004
local terms energy: -165.937931
where:
bonds (distance) C4'-P energy: -27.260
bonds (distance) P-C4' energy: -30.498
flat angles C4'-P-C4' energy: -33.134
flat angles P-C4'-P energy: -25.370
tors. eta vs tors. theta energy: -49.676
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 492
Temperature: 1.000000
Total energy: -529.044430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.044430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.562677 (E_RNA)
where:
Base-Base interactions energy: -369.704
where: short stacking energy: -145.376
Base-Backbone interact. energy: -0.049
local terms energy: -159.809422
where:
bonds (distance) C4'-P energy: -30.275
bonds (distance) P-C4' energy: -29.083
flat angles C4'-P-C4' energy: -33.494
flat angles P-C4'-P energy: -20.158
tors. eta vs tors. theta energy: -46.799
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 492
Temperature: 1.050000
Total energy: -521.669648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.669648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.392020 (E_RNA)
where:
Base-Base interactions energy: -374.945
where: short stacking energy: -150.893
Base-Backbone interact. energy: -0.759
local terms energy: -146.687790
where:
bonds (distance) C4'-P energy: -31.789
bonds (distance) P-C4' energy: -17.985
flat angles C4'-P-C4' energy: -29.581
flat angles P-C4'-P energy: -22.251
tors. eta vs tors. theta energy: -45.082
Dist. restrs. and SS energy: 0.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 492
Temperature: 1.100000
Total energy: -513.446111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.446111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.959566 (E_RNA)
where:
Base-Base interactions energy: -365.118
where: short stacking energy: -148.448
Base-Backbone interact. energy: -0.004
local terms energy: -149.185592
where:
bonds (distance) C4'-P energy: -26.084
bonds (distance) P-C4' energy: -28.094
flat angles C4'-P-C4' energy: -31.028
flat angles P-C4'-P energy: -20.699
tors. eta vs tors. theta energy: -43.281
Dist. restrs. and SS energy: 0.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 492
Temperature: 1.150000
Total energy: -509.947209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.947209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.408643 (E_RNA)
where:
Base-Base interactions energy: -363.449
where: short stacking energy: -137.736
Base-Backbone interact. energy: -0.055
local terms energy: -147.219375
where:
bonds (distance) C4'-P energy: -25.663
bonds (distance) P-C4' energy: -25.455
flat angles C4'-P-C4' energy: -31.000
flat angles P-C4'-P energy: -20.115
tors. eta vs tors. theta energy: -44.988
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 492
Temperature: 1.200000
Total energy: -499.808846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.808846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.476068 (E_RNA)
where:
Base-Base interactions energy: -362.643
where: short stacking energy: -135.190
Base-Backbone interact. energy: -0.085
local terms energy: -137.747897
where:
bonds (distance) C4'-P energy: -22.345
bonds (distance) P-C4' energy: -25.896
flat angles C4'-P-C4' energy: -24.878
flat angles P-C4'-P energy: -20.765
tors. eta vs tors. theta energy: -43.864
Dist. restrs. and SS energy: 0.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 492
Temperature: 1.250000
Total energy: -475.220783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.220783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.229483 (E_RNA)
where:
Base-Base interactions energy: -343.318
where: short stacking energy: -131.194
Base-Backbone interact. energy: -0.109
local terms energy: -132.802602
where:
bonds (distance) C4'-P energy: -29.926
bonds (distance) P-C4' energy: -22.854
flat angles C4'-P-C4' energy: -24.320
flat angles P-C4'-P energy: -14.387
tors. eta vs tors. theta energy: -41.316
Dist. restrs. and SS energy: 1.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 492
Temperature: 1.300000
Total energy: -468.997300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.997300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.526982 (E_RNA)
where:
Base-Base interactions energy: -339.457
where: short stacking energy: -134.548
Base-Backbone interact. energy: -0.246
local terms energy: -129.823440
where:
bonds (distance) C4'-P energy: -21.025
bonds (distance) P-C4' energy: -26.044
flat angles C4'-P-C4' energy: -27.617
flat angles P-C4'-P energy: -18.039
tors. eta vs tors. theta energy: -37.099
Dist. restrs. and SS energy: 0.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 492
Temperature: 1.350000
Total energy: -484.235459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.235459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.939422 (E_RNA)
where:
Base-Base interactions energy: -349.550
where: short stacking energy: -137.470
Base-Backbone interact. energy: -0.016
local terms energy: -135.901711
where:
bonds (distance) C4'-P energy: -23.534
bonds (distance) P-C4' energy: -21.318
flat angles C4'-P-C4' energy: -30.954
flat angles P-C4'-P energy: -20.367
tors. eta vs tors. theta energy: -39.729
Dist. restrs. and SS energy: 0.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 493
Temperature: 0.900000
Total energy: -547.111765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.111765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.997216 (E_RNA)
where:
Base-Base interactions energy: -377.476
where: short stacking energy: -154.869
Base-Backbone interact. energy: -0.006
local terms energy: -170.515790
where:
bonds (distance) C4'-P energy: -31.563
bonds (distance) P-C4' energy: -33.797
flat angles C4'-P-C4' energy: -31.238
flat angles P-C4'-P energy: -25.302
tors. eta vs tors. theta energy: -48.615
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: 10
=====================================
Write number: 493
Temperature: 0.950000
Total energy: -547.912628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.912628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.277349 (E_RNA)
where:
Base-Base interactions energy: -388.557
where: short stacking energy: -155.644
Base-Backbone interact. energy: -0.001
local terms energy: -161.585325
where:
bonds (distance) C4'-P energy: -30.855
bonds (distance) P-C4' energy: -24.833
flat angles C4'-P-C4' energy: -33.893
flat angles P-C4'-P energy: -22.051
tors. eta vs tors. theta energy: -49.953
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.866 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 493
Temperature: 1.000000
Total energy: -528.083360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.083360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.374693 (E_RNA)
where:
Base-Base interactions energy: -382.293
where: short stacking energy: -153.920
Base-Backbone interact. energy: 0.300
local terms energy: -146.499294
where:
bonds (distance) C4'-P energy: -21.002
bonds (distance) P-C4' energy: -20.758
flat angles C4'-P-C4' energy: -27.588
flat angles P-C4'-P energy: -28.116
tors. eta vs tors. theta energy: -49.036
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 493
Temperature: 1.050000
Total energy: -531.746270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.746270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.166182 (E_RNA)
where:
Base-Base interactions energy: -373.456
where: short stacking energy: -146.309
Base-Backbone interact. energy: 0.452
local terms energy: -159.161961
where:
bonds (distance) C4'-P energy: -27.983
bonds (distance) P-C4' energy: -27.117
flat angles C4'-P-C4' energy: -33.152
flat angles P-C4'-P energy: -23.847
tors. eta vs tors. theta energy: -47.063
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 493
Temperature: 1.100000
Total energy: -503.148117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.148117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.545886 (E_RNA)
where:
Base-Base interactions energy: -361.803
where: short stacking energy: -136.554
Base-Backbone interact. energy: -0.037
local terms energy: -141.706329
where:
bonds (distance) C4'-P energy: -21.997
bonds (distance) P-C4' energy: -25.821
flat angles C4'-P-C4' energy: -25.857
flat angles P-C4'-P energy: -27.418
tors. eta vs tors. theta energy: -40.613
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: 1
=====================================
Write number: 493
Temperature: 1.150000
Total energy: -502.459897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.459897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.103821 (E_RNA)
where:
Base-Base interactions energy: -364.591
where: short stacking energy: -143.030
Base-Backbone interact. energy: -0.123
local terms energy: -138.389759
where:
bonds (distance) C4'-P energy: -15.074
bonds (distance) P-C4' energy: -25.957
flat angles C4'-P-C4' energy: -32.352
flat angles P-C4'-P energy: -23.061
tors. eta vs tors. theta energy: -41.946
Dist. restrs. and SS energy: 0.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 493
Temperature: 1.200000
Total energy: -498.640213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.640213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.671639 (E_RNA)
where:
Base-Base interactions energy: -362.906
where: short stacking energy: -140.648
Base-Backbone interact. energy: -0.010
local terms energy: -137.181764
where:
bonds (distance) C4'-P energy: -17.639
bonds (distance) P-C4' energy: -22.159
flat angles C4'-P-C4' energy: -28.665
flat angles P-C4'-P energy: -21.709
tors. eta vs tors. theta energy: -47.010
Dist. restrs. and SS energy: 1.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 493
Temperature: 1.250000
Total energy: -453.464755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.464755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.384599 (E_RNA)
where:
Base-Base interactions energy: -335.867
where: short stacking energy: -129.101
Base-Backbone interact. energy: 2.020
local terms energy: -120.537495
where:
bonds (distance) C4'-P energy: -21.664
bonds (distance) P-C4' energy: -18.926
flat angles C4'-P-C4' energy: -22.478
flat angles P-C4'-P energy: -19.127
tors. eta vs tors. theta energy: -38.342
Dist. restrs. and SS energy: 0.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 493
Temperature: 1.300000
Total energy: -488.661335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.661335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.940530 (E_RNA)
where:
Base-Base interactions energy: -355.751
where: short stacking energy: -134.205
Base-Backbone interact. energy: -0.005
local terms energy: -133.245325
where:
bonds (distance) C4'-P energy: -23.142
bonds (distance) P-C4' energy: -18.839
flat angles C4'-P-C4' energy: -27.693
flat angles P-C4'-P energy: -19.865
tors. eta vs tors. theta energy: -43.706
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 493
Temperature: 1.350000
Total energy: -472.538307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.538307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.704357 (E_RNA)
where:
Base-Base interactions energy: -344.838
where: short stacking energy: -137.683
Base-Backbone interact. energy: -0.193
local terms energy: -128.085352
where:
bonds (distance) C4'-P energy: -16.843
bonds (distance) P-C4' energy: -17.006
flat angles C4'-P-C4' energy: -30.820
flat angles P-C4'-P energy: -21.698
tors. eta vs tors. theta energy: -41.718
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 494
Temperature: 0.900000
Total energy: -547.640890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.640890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.202241 (E_RNA)
where:
Base-Base interactions energy: -377.849
where: short stacking energy: -142.296
Base-Backbone interact. energy: -0.001
local terms energy: -170.614787
where:
bonds (distance) C4'-P energy: -31.802
bonds (distance) P-C4' energy: -32.505
flat angles C4'-P-C4' energy: -30.955
flat angles P-C4'-P energy: -23.633
tors. eta vs tors. theta energy: -51.719
Dist. restrs. and SS energy: 0.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 494
Temperature: 0.950000
Total energy: -542.280278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.280278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.432293 (E_RNA)
where:
Base-Base interactions energy: -380.746
where: short stacking energy: -150.498
Base-Backbone interact. energy: -0.019
local terms energy: -161.666471
where:
bonds (distance) C4'-P energy: -24.736
bonds (distance) P-C4' energy: -30.758
flat angles C4'-P-C4' energy: -34.671
flat angles P-C4'-P energy: -23.264
tors. eta vs tors. theta energy: -48.238
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 494
Temperature: 1.000000
Total energy: -525.196069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.196069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.434981 (E_RNA)
where:
Base-Base interactions energy: -374.148
where: short stacking energy: -149.663
Base-Backbone interact. energy: -0.001
local terms energy: -151.286206
where:
bonds (distance) C4'-P energy: -27.834
bonds (distance) P-C4' energy: -27.213
flat angles C4'-P-C4' energy: -27.873
flat angles P-C4'-P energy: -25.159
tors. eta vs tors. theta energy: -43.207
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 494
Temperature: 1.050000
Total energy: -533.328255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.328255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.770211 (E_RNA)
where:
Base-Base interactions energy: -376.741
where: short stacking energy: -147.069
Base-Backbone interact. energy: -0.191
local terms energy: -156.838225
where:
bonds (distance) C4'-P energy: -23.617
bonds (distance) P-C4' energy: -31.111
flat angles C4'-P-C4' energy: -32.628
flat angles P-C4'-P energy: -22.801
tors. eta vs tors. theta energy: -46.682
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 494
Temperature: 1.100000
Total energy: -515.692814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.692814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.196913 (E_RNA)
where:
Base-Base interactions energy: -363.051
where: short stacking energy: -137.813
Base-Backbone interact. energy: -0.001
local terms energy: -153.145281
where:
bonds (distance) C4'-P energy: -29.684
bonds (distance) P-C4' energy: -26.591
flat angles C4'-P-C4' energy: -26.142
flat angles P-C4'-P energy: -23.981
tors. eta vs tors. theta energy: -46.747
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 494
Temperature: 1.150000
Total energy: -508.759375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.759375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.186597 (E_RNA)
where:
Base-Base interactions energy: -371.365
where: short stacking energy: -144.046
Base-Backbone interact. energy: -0.726
local terms energy: -137.095363
where:
bonds (distance) C4'-P energy: -24.502
bonds (distance) P-C4' energy: -18.947
flat angles C4'-P-C4' energy: -26.234
flat angles P-C4'-P energy: -21.087
tors. eta vs tors. theta energy: -46.326
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 494
Temperature: 1.200000
Total energy: -510.599730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.599730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.147427 (E_RNA)
where:
Base-Base interactions energy: -364.478
where: short stacking energy: -143.492
Base-Backbone interact. energy: -0.003
local terms energy: -146.666676
where:
bonds (distance) C4'-P energy: -21.557
bonds (distance) P-C4' energy: -24.701
flat angles C4'-P-C4' energy: -30.354
flat angles P-C4'-P energy: -21.883
tors. eta vs tors. theta energy: -48.171
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: 8, replica: 7
=====================================
Write number: 494
Temperature: 1.250000
Total energy: -447.061213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.061213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.909284 (E_RNA)
where:
Base-Base interactions energy: -329.974
where: short stacking energy: -125.025
Base-Backbone interact. energy: -0.174
local terms energy: -117.761403
where:
bonds (distance) C4'-P energy: -23.788
bonds (distance) P-C4' energy: -18.080
flat angles C4'-P-C4' energy: -25.593
flat angles P-C4'-P energy: -14.949
tors. eta vs tors. theta energy: -35.352
Dist. restrs. and SS energy: 0.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 494
Temperature: 1.300000
Total energy: -493.241312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.241312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.111724 (E_RNA)
where:
Base-Base interactions energy: -343.206
where: short stacking energy: -136.763
Base-Backbone interact. energy: -0.333
local terms energy: -150.572246
where:
bonds (distance) C4'-P energy: -27.319
bonds (distance) P-C4' energy: -29.565
flat angles C4'-P-C4' energy: -27.906
flat angles P-C4'-P energy: -22.891
tors. eta vs tors. theta energy: -42.892
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: 10, replica: 8
=====================================
Write number: 494
Temperature: 1.350000
Total energy: -477.532445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.532445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.698342 (E_RNA)
where:
Base-Base interactions energy: -347.935
where: short stacking energy: -140.119
Base-Backbone interact. energy: -0.288
local terms energy: -131.457483
where:
bonds (distance) C4'-P energy: -23.417
bonds (distance) P-C4' energy: -22.168
flat angles C4'-P-C4' energy: -27.638
flat angles P-C4'-P energy: -16.529
tors. eta vs tors. theta energy: -41.706
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.983 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 495
Temperature: 0.900000
Total energy: -546.303416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.303416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.635908 (E_RNA)
where:
Base-Base interactions energy: -394.414
where: short stacking energy: -157.272
Base-Backbone interact. energy: -0.157
local terms energy: -152.778678
where:
bonds (distance) C4'-P energy: -25.431
bonds (distance) P-C4' energy: -28.258
flat angles C4'-P-C4' energy: -29.886
flat angles P-C4'-P energy: -23.895
tors. eta vs tors. theta energy: -45.308
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 495
Temperature: 0.950000
Total energy: -549.496393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.496393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.837554 (E_RNA)
where:
Base-Base interactions energy: -387.290
where: short stacking energy: -158.943
Base-Backbone interact. energy: -0.001
local terms energy: -162.924161
where:
bonds (distance) C4'-P energy: -25.478
bonds (distance) P-C4' energy: -28.440
flat angles C4'-P-C4' energy: -30.025
flat angles P-C4'-P energy: -26.676
tors. eta vs tors. theta energy: -52.306
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 495
Temperature: 1.000000
Total energy: -516.925050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.925050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.518388 (E_RNA)
where:
Base-Base interactions energy: -361.910
where: short stacking energy: -140.159
Base-Backbone interact. energy: -0.328
local terms energy: -155.576010
where:
bonds (distance) C4'-P energy: -29.108
bonds (distance) P-C4' energy: -28.938
flat angles C4'-P-C4' energy: -32.627
flat angles P-C4'-P energy: -15.933
tors. eta vs tors. theta energy: -48.970
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 495
Temperature: 1.050000
Total energy: -519.737017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.737017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.949831 (E_RNA)
where:
Base-Base interactions energy: -367.157
where: short stacking energy: -147.290
Base-Backbone interact. energy: -0.294
local terms energy: -152.498785
where:
bonds (distance) C4'-P energy: -23.924
bonds (distance) P-C4' energy: -25.244
flat angles C4'-P-C4' energy: -31.037
flat angles P-C4'-P energy: -22.398
tors. eta vs tors. theta energy: -49.895
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 495
Temperature: 1.100000
Total energy: -518.683091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.683091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.466785 (E_RNA)
where:
Base-Base interactions energy: -374.267
where: short stacking energy: -139.794
Base-Backbone interact. energy: 0.648
local terms energy: -146.047567
where:
bonds (distance) C4'-P energy: -25.440
bonds (distance) P-C4' energy: -26.078
flat angles C4'-P-C4' energy: -30.075
flat angles P-C4'-P energy: -18.644
tors. eta vs tors. theta energy: -45.811
Dist. restrs. and SS energy: 0.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 495
Temperature: 1.150000
Total energy: -508.226415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.226415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.419817 (E_RNA)
where:
Base-Base interactions energy: -364.626
where: short stacking energy: -142.425
Base-Backbone interact. energy: -0.047
local terms energy: -143.746660
where:
bonds (distance) C4'-P energy: -23.867
bonds (distance) P-C4' energy: -23.766
flat angles C4'-P-C4' energy: -28.926
flat angles P-C4'-P energy: -22.290
tors. eta vs tors. theta energy: -44.897
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 495
Temperature: 1.200000
Total energy: -504.708329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.708329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.914955 (E_RNA)
where:
Base-Base interactions energy: -368.298
where: short stacking energy: -150.832
Base-Backbone interact. energy: -0.520
local terms energy: -136.539184
where:
bonds (distance) C4'-P energy: -26.238
bonds (distance) P-C4' energy: -15.501
flat angles C4'-P-C4' energy: -31.067
flat angles P-C4'-P energy: -18.210
tors. eta vs tors. theta energy: -45.523
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 495
Temperature: 1.250000
Total energy: -508.906947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.906947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.340162 (E_RNA)
where:
Base-Base interactions energy: -362.874
where: short stacking energy: -142.071
Base-Backbone interact. energy: -0.005
local terms energy: -148.582745
where:
bonds (distance) C4'-P energy: -22.191
bonds (distance) P-C4' energy: -25.993
flat angles C4'-P-C4' energy: -30.583
flat angles P-C4'-P energy: -18.935
tors. eta vs tors. theta energy: -50.881
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.122 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 495
Temperature: 1.300000
Total energy: -437.413493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.413493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.132782 (E_RNA)
where:
Base-Base interactions energy: -323.751
where: short stacking energy: -124.220
Base-Backbone interact. energy: -0.085
local terms energy: -114.297589
where:
bonds (distance) C4'-P energy: -19.349
bonds (distance) P-C4' energy: -21.490
flat angles C4'-P-C4' energy: -25.436
flat angles P-C4'-P energy: -14.099
tors. eta vs tors. theta energy: -33.924
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: 10, replica: 8
=====================================
Write number: 495
Temperature: 1.350000
Total energy: -480.105196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.105196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.018140 (E_RNA)
where:
Base-Base interactions energy: -347.382
where: short stacking energy: -134.251
Base-Backbone interact. energy: -0.047
local terms energy: -135.439498
where:
bonds (distance) C4'-P energy: -25.948
bonds (distance) P-C4' energy: -21.086
flat angles C4'-P-C4' energy: -25.662
flat angles P-C4'-P energy: -18.506
tors. eta vs tors. theta energy: -44.237
Dist. restrs. and SS energy: 0.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.850 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 496
Temperature: 0.900000
Total energy: -547.091847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.091847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.460707 (E_RNA)
where:
Base-Base interactions energy: -382.147
where: short stacking energy: -154.816
Base-Backbone interact. energy: -0.238
local terms energy: -165.074959
where:
bonds (distance) C4'-P energy: -28.967
bonds (distance) P-C4' energy: -26.254
flat angles C4'-P-C4' energy: -32.492
flat angles P-C4'-P energy: -26.472
tors. eta vs tors. theta energy: -50.890
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 496
Temperature: 0.950000
Total energy: -558.791790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.791790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.316137 (E_RNA)
where:
Base-Base interactions energy: -392.802
where: short stacking energy: -157.063
Base-Backbone interact. energy: -0.000
local terms energy: -166.513899
where:
bonds (distance) C4'-P energy: -31.410
bonds (distance) P-C4' energy: -28.570
flat angles C4'-P-C4' energy: -31.275
flat angles P-C4'-P energy: -25.592
tors. eta vs tors. theta energy: -49.667
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: 3, replica: 1
=====================================
Write number: 496
Temperature: 1.000000
Total energy: -516.783007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.783007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.895972 (E_RNA)
where:
Base-Base interactions energy: -370.597
where: short stacking energy: -153.071
Base-Backbone interact. energy: -0.076
local terms energy: -146.621663
where:
bonds (distance) C4'-P energy: -21.813
bonds (distance) P-C4' energy: -30.230
flat angles C4'-P-C4' energy: -26.303
flat angles P-C4'-P energy: -19.482
tors. eta vs tors. theta energy: -48.792
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 496
Temperature: 1.050000
Total energy: -521.507611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.507611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.781511 (E_RNA)
where:
Base-Base interactions energy: -369.137
where: short stacking energy: -153.647
Base-Backbone interact. energy: -0.637
local terms energy: -152.007633
where:
bonds (distance) C4'-P energy: -26.094
bonds (distance) P-C4' energy: -24.869
flat angles C4'-P-C4' energy: -30.076
flat angles P-C4'-P energy: -23.878
tors. eta vs tors. theta energy: -47.091
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: 5, replica: 9
=====================================
Write number: 496
Temperature: 1.100000
Total energy: -514.661489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.661489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.019280 (E_RNA)
where:
Base-Base interactions energy: -364.403
where: short stacking energy: -136.284
Base-Backbone interact. energy: -0.014
local terms energy: -150.602704
where:
bonds (distance) C4'-P energy: -27.580
bonds (distance) P-C4' energy: -28.682
flat angles C4'-P-C4' energy: -26.713
flat angles P-C4'-P energy: -22.857
tors. eta vs tors. theta energy: -44.771
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 496
Temperature: 1.150000
Total energy: -507.222490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.222490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.771036 (E_RNA)
where:
Base-Base interactions energy: -364.014
where: short stacking energy: -138.341
Base-Backbone interact. energy: -0.222
local terms energy: -143.535850
where:
bonds (distance) C4'-P energy: -23.316
bonds (distance) P-C4' energy: -26.999
flat angles C4'-P-C4' energy: -27.244
flat angles P-C4'-P energy: -19.823
tors. eta vs tors. theta energy: -46.154
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 496
Temperature: 1.200000
Total energy: -490.434598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.434598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.765739 (E_RNA)
where:
Base-Base interactions energy: -349.769
where: short stacking energy: -132.762
Base-Backbone interact. energy: 1.465
local terms energy: -142.696021
where:
bonds (distance) C4'-P energy: -29.381
bonds (distance) P-C4' energy: -24.188
flat angles C4'-P-C4' energy: -29.343
flat angles P-C4'-P energy: -17.379
tors. eta vs tors. theta energy: -42.405
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 496
Temperature: 1.250000
Total energy: -502.735216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.735216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.079457 (E_RNA)
where:
Base-Base interactions energy: -358.866
where: short stacking energy: -140.363
Base-Backbone interact. energy: -0.007
local terms energy: -144.206518
where:
bonds (distance) C4'-P energy: -18.629
bonds (distance) P-C4' energy: -31.182
flat angles C4'-P-C4' energy: -25.402
flat angles P-C4'-P energy: -22.516
tors. eta vs tors. theta energy: -46.478
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 496
Temperature: 1.300000
Total energy: -497.079929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.079929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.616159 (E_RNA)
where:
Base-Base interactions energy: -356.651
where: short stacking energy: -134.630
Base-Backbone interact. energy: -0.098
local terms energy: -142.330808
where:
bonds (distance) C4'-P energy: -26.584
bonds (distance) P-C4' energy: -22.523
flat angles C4'-P-C4' energy: -25.696
flat angles P-C4'-P energy: -22.409
tors. eta vs tors. theta energy: -45.119
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.464 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 496
Temperature: 1.350000
Total energy: -432.196117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.196117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.157412 (E_RNA)
where:
Base-Base interactions energy: -309.495
where: short stacking energy: -115.278
Base-Backbone interact. energy: 0.120
local terms energy: -129.251126
where:
bonds (distance) C4'-P energy: -20.362
bonds (distance) P-C4' energy: -22.611
flat angles C4'-P-C4' energy: -28.404
flat angles P-C4'-P energy: -20.693
tors. eta vs tors. theta energy: -37.181
Dist. restrs. and SS energy: 1.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.468 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 497
Temperature: 0.900000
Total energy: -553.208881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.208881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.321025 (E_RNA)
where:
Base-Base interactions energy: -390.944
where: short stacking energy: -153.421
Base-Backbone interact. energy: -0.007
local terms energy: -162.370362
where:
bonds (distance) C4'-P energy: -28.040
bonds (distance) P-C4' energy: -34.184
flat angles C4'-P-C4' energy: -33.621
flat angles P-C4'-P energy: -18.829
tors. eta vs tors. theta energy: -47.695
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 497
Temperature: 0.950000
Total energy: -540.403203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.403203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.958340 (E_RNA)
where:
Base-Base interactions energy: -376.439
where: short stacking energy: -151.591
Base-Backbone interact. energy: -0.005
local terms energy: -164.514417
where:
bonds (distance) C4'-P energy: -28.698
bonds (distance) P-C4' energy: -25.982
flat angles C4'-P-C4' energy: -34.095
flat angles P-C4'-P energy: -25.660
tors. eta vs tors. theta energy: -50.079
Dist. restrs. and SS energy: 0.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 497
Temperature: 1.000000
Total energy: -536.559736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.559736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.360264 (E_RNA)
where:
Base-Base interactions energy: -383.836
where: short stacking energy: -151.860
Base-Backbone interact. energy: -0.043
local terms energy: -153.481885
where:
bonds (distance) C4'-P energy: -28.840
bonds (distance) P-C4' energy: -23.222
flat angles C4'-P-C4' energy: -29.179
flat angles P-C4'-P energy: -21.613
tors. eta vs tors. theta energy: -50.628
Dist. restrs. and SS energy: 0.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 497
Temperature: 1.050000
Total energy: -521.755640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.755640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.116079 (E_RNA)
where:
Base-Base interactions energy: -371.645
where: short stacking energy: -144.162
Base-Backbone interact. energy: -0.004
local terms energy: -150.467105
where:
bonds (distance) C4'-P energy: -30.651
bonds (distance) P-C4' energy: -26.742
flat angles C4'-P-C4' energy: -29.123
flat angles P-C4'-P energy: -20.626
tors. eta vs tors. theta energy: -43.325
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: 5, replica: 5
=====================================
Write number: 497
Temperature: 1.100000
Total energy: -514.486259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.486259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.968591 (E_RNA)
where:
Base-Base interactions energy: -367.434
where: short stacking energy: -145.442
Base-Backbone interact. energy: -0.006
local terms energy: -148.469486
where:
bonds (distance) C4'-P energy: -19.855
bonds (distance) P-C4' energy: -25.727
flat angles C4'-P-C4' energy: -32.634
flat angles P-C4'-P energy: -19.461
tors. eta vs tors. theta energy: -50.793
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 497
Temperature: 1.150000
Total energy: -516.825416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.825416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.373684 (E_RNA)
where:
Base-Base interactions energy: -366.945
where: short stacking energy: -140.520
Base-Backbone interact. energy: 0.434
local terms energy: -152.468041
where:
bonds (distance) C4'-P energy: -23.048
bonds (distance) P-C4' energy: -27.401
flat angles C4'-P-C4' energy: -32.911
flat angles P-C4'-P energy: -19.747
tors. eta vs tors. theta energy: -49.362
Dist. restrs. and SS energy: 0.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.605 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 497
Temperature: 1.200000
Total energy: -490.591272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.591272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.189219 (E_RNA)
where:
Base-Base interactions energy: -355.015
where: short stacking energy: -142.057
Base-Backbone interact. energy: -0.029
local terms energy: -136.145658
where:
bonds (distance) C4'-P energy: -21.837
bonds (distance) P-C4' energy: -26.087
flat angles C4'-P-C4' energy: -26.731
flat angles P-C4'-P energy: -21.041
tors. eta vs tors. theta energy: -40.449
Dist. restrs. and SS energy: 0.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 497
Temperature: 1.250000
Total energy: -495.242580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.242580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.996783 (E_RNA)
where:
Base-Base interactions energy: -349.626
where: short stacking energy: -142.284
Base-Backbone interact. energy: -0.001
local terms energy: -146.900530
where:
bonds (distance) C4'-P energy: -24.505
bonds (distance) P-C4' energy: -25.935
flat angles C4'-P-C4' energy: -26.033
flat angles P-C4'-P energy: -24.352
tors. eta vs tors. theta energy: -46.076
Dist. restrs. and SS energy: 0.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 497
Temperature: 1.300000
Total energy: -500.579709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.579709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.978394 (E_RNA)
where:
Base-Base interactions energy: -356.361
where: short stacking energy: -135.147
Base-Backbone interact. energy: -0.005
local terms energy: -144.612837
where:
bonds (distance) C4'-P energy: -23.775
bonds (distance) P-C4' energy: -26.664
flat angles C4'-P-C4' energy: -30.862
flat angles P-C4'-P energy: -16.646
tors. eta vs tors. theta energy: -46.666
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: 10, replica: 7
=====================================
Write number: 497
Temperature: 1.350000
Total energy: -412.024893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.024893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.772150 (E_RNA)
where:
Base-Base interactions energy: -299.679
where: short stacking energy: -111.776
Base-Backbone interact. energy: -0.316
local terms energy: -112.957390
where:
bonds (distance) C4'-P energy: -14.592
bonds (distance) P-C4' energy: -26.328
flat angles C4'-P-C4' energy: -21.312
flat angles P-C4'-P energy: -15.740
tors. eta vs tors. theta energy: -34.985
Dist. restrs. and SS energy: 0.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 498
Temperature: 0.900000
Total energy: -540.152481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.152481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.339174 (E_RNA)
where:
Base-Base interactions energy: -383.380
where: short stacking energy: -154.526
Base-Backbone interact. energy: -0.005
local terms energy: -156.954135
where:
bonds (distance) C4'-P energy: -29.614
bonds (distance) P-C4' energy: -27.657
flat angles C4'-P-C4' energy: -34.070
flat angles P-C4'-P energy: -21.418
tors. eta vs tors. theta energy: -44.196
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 498
Temperature: 0.950000
Total energy: -541.170278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.170278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.559545 (E_RNA)
where:
Base-Base interactions energy: -385.650
where: short stacking energy: -151.445
Base-Backbone interact. energy: -0.035
local terms energy: -157.414639
where:
bonds (distance) C4'-P energy: -25.895
bonds (distance) P-C4' energy: -26.739
flat angles C4'-P-C4' energy: -33.435
flat angles P-C4'-P energy: -23.565
tors. eta vs tors. theta energy: -47.780
Dist. restrs. and SS energy: 1.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 498
Temperature: 1.000000
Total energy: -530.024604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.024604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.709661 (E_RNA)
where:
Base-Base interactions energy: -381.342
where: short stacking energy: -151.314
Base-Backbone interact. energy: -0.157
local terms energy: -149.210853
where:
bonds (distance) C4'-P energy: -24.522
bonds (distance) P-C4' energy: -25.804
flat angles C4'-P-C4' energy: -28.684
flat angles P-C4'-P energy: -21.354
tors. eta vs tors. theta energy: -48.846
Dist. restrs. and SS energy: 0.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 498
Temperature: 1.050000
Total energy: -525.838926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.838926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.945387 (E_RNA)
where:
Base-Base interactions energy: -372.972
where: short stacking energy: -147.076
Base-Backbone interact. energy: -0.001
local terms energy: -152.971933
where:
bonds (distance) C4'-P energy: -22.144
bonds (distance) P-C4' energy: -25.941
flat angles C4'-P-C4' energy: -30.624
flat angles P-C4'-P energy: -27.016
tors. eta vs tors. theta energy: -47.247
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 498
Temperature: 1.100000
Total energy: -511.381292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.381292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.782569 (E_RNA)
where:
Base-Base interactions energy: -369.620
where: short stacking energy: -141.860
Base-Backbone interact. energy: -0.016
local terms energy: -142.342529
where:
bonds (distance) C4'-P energy: -25.193
bonds (distance) P-C4' energy: -24.352
flat angles C4'-P-C4' energy: -30.053
flat angles P-C4'-P energy: -16.982
tors. eta vs tors. theta energy: -45.762
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 498
Temperature: 1.150000
Total energy: -501.973003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.973003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.467107 (E_RNA)
where:
Base-Base interactions energy: -364.347
where: short stacking energy: -143.086
Base-Backbone interact. energy: -0.106
local terms energy: -138.080973
where:
bonds (distance) C4'-P energy: -25.344
bonds (distance) P-C4' energy: -17.457
flat angles C4'-P-C4' energy: -32.309
flat angles P-C4'-P energy: -15.824
tors. eta vs tors. theta energy: -47.146
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 498
Temperature: 1.200000
Total energy: -508.614729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.614729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.174459 (E_RNA)
where:
Base-Base interactions energy: -362.618
where: short stacking energy: -147.537
Base-Backbone interact. energy: -0.006
local terms energy: -146.550330
where:
bonds (distance) C4'-P energy: -22.914
bonds (distance) P-C4' energy: -23.117
flat angles C4'-P-C4' energy: -30.121
flat angles P-C4'-P energy: -23.446
tors. eta vs tors. theta energy: -46.951
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 498
Temperature: 1.250000
Total energy: -481.208859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.208859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.446421 (E_RNA)
where:
Base-Base interactions energy: -358.249
where: short stacking energy: -144.820
Base-Backbone interact. energy: -0.027
local terms energy: -123.170424
where:
bonds (distance) C4'-P energy: -18.713
bonds (distance) P-C4' energy: -15.825
flat angles C4'-P-C4' energy: -29.459
flat angles P-C4'-P energy: -12.221
tors. eta vs tors. theta energy: -46.952
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 498
Temperature: 1.300000
Total energy: -495.652252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.652252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.053496 (E_RNA)
where:
Base-Base interactions energy: -355.928
where: short stacking energy: -138.678
Base-Backbone interact. energy: -0.001
local terms energy: -140.124475
where:
bonds (distance) C4'-P energy: -14.258
bonds (distance) P-C4' energy: -28.633
flat angles C4'-P-C4' energy: -28.709
flat angles P-C4'-P energy: -23.075
tors. eta vs tors. theta energy: -45.450
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 498
Temperature: 1.350000
Total energy: -407.560440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.560440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.409343 (E_RNA)
where:
Base-Base interactions energy: -294.216
where: short stacking energy: -109.419
Base-Backbone interact. energy: 0.099
local terms energy: -120.292804
where:
bonds (distance) C4'-P energy: -22.487
bonds (distance) P-C4' energy: -21.753
flat angles C4'-P-C4' energy: -28.405
flat angles P-C4'-P energy: -15.734
tors. eta vs tors. theta energy: -31.914
Dist. restrs. and SS energy: 6.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 499
Temperature: 0.900000
Total energy: -553.536646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.536646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.037120 (E_RNA)
where:
Base-Base interactions energy: -388.786
where: short stacking energy: -158.296
Base-Backbone interact. energy: -0.895
local terms energy: -164.355632
where:
bonds (distance) C4'-P energy: -33.968
bonds (distance) P-C4' energy: -25.023
flat angles C4'-P-C4' energy: -29.979
flat angles P-C4'-P energy: -23.393
tors. eta vs tors. theta energy: -51.993
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: 2, replica: 1
=====================================
Write number: 499
Temperature: 0.950000
Total energy: -544.533558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.533558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.047243 (E_RNA)
where:
Base-Base interactions energy: -392.169
where: short stacking energy: -153.042
Base-Backbone interact. energy: -0.129
local terms energy: -154.101555
where:
bonds (distance) C4'-P energy: -26.061
bonds (distance) P-C4' energy: -24.503
flat angles C4'-P-C4' energy: -31.590
flat angles P-C4'-P energy: -23.344
tors. eta vs tors. theta energy: -48.604
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.352 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 499
Temperature: 1.000000
Total energy: -535.865267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.865267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.103752 (E_RNA)
where:
Base-Base interactions energy: -378.942
where: short stacking energy: -147.940
Base-Backbone interact. energy: 0.113
local terms energy: -157.274436
where:
bonds (distance) C4'-P energy: -27.204
bonds (distance) P-C4' energy: -29.032
flat angles C4'-P-C4' energy: -28.864
flat angles P-C4'-P energy: -25.217
tors. eta vs tors. theta energy: -46.958
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 499
Temperature: 1.050000
Total energy: -530.056368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.056368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.360359 (E_RNA)
where:
Base-Base interactions energy: -374.972
where: short stacking energy: -149.036
Base-Backbone interact. energy: 0.467
local terms energy: -155.855856
where:
bonds (distance) C4'-P energy: -18.543
bonds (distance) P-C4' energy: -29.564
flat angles C4'-P-C4' energy: -32.436
flat angles P-C4'-P energy: -26.005
tors. eta vs tors. theta energy: -49.308
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 499
Temperature: 1.100000
Total energy: -518.026376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.026376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.256578 (E_RNA)
where:
Base-Base interactions energy: -380.737
where: short stacking energy: -147.389
Base-Backbone interact. energy: -0.182
local terms energy: -137.337943
where:
bonds (distance) C4'-P energy: -26.698
bonds (distance) P-C4' energy: -14.210
flat angles C4'-P-C4' energy: -26.803
flat angles P-C4'-P energy: -24.550
tors. eta vs tors. theta energy: -45.077
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 499
Temperature: 1.150000
Total energy: -510.066376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.066376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.319425 (E_RNA)
where:
Base-Base interactions energy: -370.168
where: short stacking energy: -136.911
Base-Backbone interact. energy: -0.088
local terms energy: -141.629198
where:
bonds (distance) C4'-P energy: -29.020
bonds (distance) P-C4' energy: -19.147
flat angles C4'-P-C4' energy: -26.066
flat angles P-C4'-P energy: -25.287
tors. eta vs tors. theta energy: -42.108
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.566 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 499
Temperature: 1.200000
Total energy: -500.455326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.455326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.657740 (E_RNA)
where:
Base-Base interactions energy: -362.908
where: short stacking energy: -141.149
Base-Backbone interact. energy: -0.486
local terms energy: -137.262806
where:
bonds (distance) C4'-P energy: -26.904
bonds (distance) P-C4' energy: -14.965
flat angles C4'-P-C4' energy: -27.737
flat angles P-C4'-P energy: -24.536
tors. eta vs tors. theta energy: -43.121
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 499
Temperature: 1.250000
Total energy: -482.512458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.512458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.092738 (E_RNA)
where:
Base-Base interactions energy: -351.967
where: short stacking energy: -134.305
Base-Backbone interact. energy: -0.006
local terms energy: -131.256614
where:
bonds (distance) C4'-P energy: -20.014
bonds (distance) P-C4' energy: -22.715
flat angles C4'-P-C4' energy: -24.624
flat angles P-C4'-P energy: -18.798
tors. eta vs tors. theta energy: -45.105
Dist. restrs. and SS energy: 0.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 499
Temperature: 1.300000
Total energy: -491.361305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.361305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.782836 (E_RNA)
where:
Base-Base interactions energy: -346.733
where: short stacking energy: -128.310
Base-Backbone interact. energy: -0.014
local terms energy: -145.036005
where:
bonds (distance) C4'-P energy: -24.157
bonds (distance) P-C4' energy: -30.450
flat angles C4'-P-C4' energy: -28.135
flat angles P-C4'-P energy: -21.935
tors. eta vs tors. theta energy: -40.359
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: 10, replica: 7
=====================================
Write number: 499
Temperature: 1.350000
Total energy: -409.438905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.438905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.671011 (E_RNA)
where:
Base-Base interactions energy: -297.492
where: short stacking energy: -106.277
Base-Backbone interact. energy: -0.216
local terms energy: -112.962644
where:
bonds (distance) C4'-P energy: -19.940
bonds (distance) P-C4' energy: -21.778
flat angles C4'-P-C4' energy: -20.488
flat angles P-C4'-P energy: -14.710
tors. eta vs tors. theta energy: -36.046
Dist. restrs. and SS energy: 1.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 500
Temperature: 0.900000
Total energy: -553.315891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.315891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.267778 (E_RNA)
where:
Base-Base interactions energy: -385.915
where: short stacking energy: -155.444
Base-Backbone interact. energy: -0.003
local terms energy: -168.349914
where:
bonds (distance) C4'-P energy: -33.474
bonds (distance) P-C4' energy: -24.602
flat angles C4'-P-C4' energy: -33.759
flat angles P-C4'-P energy: -26.117
tors. eta vs tors. theta energy: -50.398
Dist. restrs. and SS energy: 0.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 500
Temperature: 0.950000
Total energy: -551.696113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.696113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.914130 (E_RNA)
where:
Base-Base interactions energy: -382.775
where: short stacking energy: -153.334
Base-Backbone interact. energy: -0.003
local terms energy: -169.135912
where:
bonds (distance) C4'-P energy: -29.343
bonds (distance) P-C4' energy: -27.038
flat angles C4'-P-C4' energy: -34.543
flat angles P-C4'-P energy: -26.453
tors. eta vs tors. theta energy: -51.758
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 500
Temperature: 1.000000
Total energy: -533.855849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.855849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.638372 (E_RNA)
where:
Base-Base interactions energy: -375.282
where: short stacking energy: -144.851
Base-Backbone interact. energy: -0.001
local terms energy: -159.384643
where:
bonds (distance) C4'-P energy: -24.165
bonds (distance) P-C4' energy: -28.512
flat angles C4'-P-C4' energy: -33.688
flat angles P-C4'-P energy: -25.199
tors. eta vs tors. theta energy: -47.820
Dist. restrs. and SS energy: 0.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 500
Temperature: 1.050000
Total energy: -510.322319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.322319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.605952 (E_RNA)
where:
Base-Base interactions energy: -366.906
where: short stacking energy: -146.571
Base-Backbone interact. energy: -0.010
local terms energy: -144.959987
where:
bonds (distance) C4'-P energy: -25.476
bonds (distance) P-C4' energy: -19.573
flat angles C4'-P-C4' energy: -27.996
flat angles P-C4'-P energy: -23.674
tors. eta vs tors. theta energy: -48.240
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.270 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 500
Temperature: 1.100000
Total energy: -516.097723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.097723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.218023 (E_RNA)
where:
Base-Base interactions energy: -382.040
where: short stacking energy: -150.785
Base-Backbone interact. energy: -0.005
local terms energy: -134.750084
where:
bonds (distance) C4'-P energy: -15.291
bonds (distance) P-C4' energy: -22.183
flat angles C4'-P-C4' energy: -31.479
flat angles P-C4'-P energy: -23.252
tors. eta vs tors. theta energy: -42.545
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 500
Temperature: 1.150000
Total energy: -503.132127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.132127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.555191 (E_RNA)
where:
Base-Base interactions energy: -356.694
where: short stacking energy: -139.203
Base-Backbone interact. energy: -0.671
local terms energy: -146.189944
where:
bonds (distance) C4'-P energy: -22.414
bonds (distance) P-C4' energy: -28.605
flat angles C4'-P-C4' energy: -28.519
flat angles P-C4'-P energy: -24.646
tors. eta vs tors. theta energy: -42.005
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: 500
Temperature: 1.200000
Total energy: -495.746108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.746108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.295252 (E_RNA)
where:
Base-Base interactions energy: -360.907
where: short stacking energy: -137.002
Base-Backbone interact. energy: -0.001
local terms energy: -135.387200
where:
bonds (distance) C4'-P energy: -20.827
bonds (distance) P-C4' energy: -25.714
flat angles C4'-P-C4' energy: -25.331
flat angles P-C4'-P energy: -20.235
tors. eta vs tors. theta energy: -43.281
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: 6
=====================================
Write number: 500
Temperature: 1.250000
Total energy: -468.919234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.919234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.127182 (E_RNA)
where:
Base-Base interactions energy: -336.161
where: short stacking energy: -121.414
Base-Backbone interact. energy: -0.540
local terms energy: -132.426735
where:
bonds (distance) C4'-P energy: -28.802
bonds (distance) P-C4' energy: -19.695
flat angles C4'-P-C4' energy: -22.799
flat angles P-C4'-P energy: -20.745
tors. eta vs tors. theta energy: -40.387
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 500
Temperature: 1.300000
Total energy: -492.232239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.232239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.638938 (E_RNA)
where:
Base-Base interactions energy: -358.538
where: short stacking energy: -139.131
Base-Backbone interact. energy: -0.154
local terms energy: -135.291159
where:
bonds (distance) C4'-P energy: -20.412
bonds (distance) P-C4' energy: -22.500
flat angles C4'-P-C4' energy: -28.824
flat angles P-C4'-P energy: -17.574
tors. eta vs tors. theta energy: -45.981
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.345 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 500
Temperature: 1.350000
Total energy: -403.581825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.581825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.875291 (E_RNA)
where:
Base-Base interactions energy: -293.192
where: short stacking energy: -113.391
Base-Backbone interact. energy: 0.882
local terms energy: -116.565719
where:
bonds (distance) C4'-P energy: -19.930
bonds (distance) P-C4' energy: -14.232
flat angles C4'-P-C4' energy: -27.071
flat angles P-C4'-P energy: -15.800
tors. eta vs tors. theta energy: -39.532
Dist. restrs. and SS energy: 5.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 501
Temperature: 0.900000
Total energy: -552.891256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.891256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.075753 (E_RNA)
where:
Base-Base interactions energy: -388.701
where: short stacking energy: -155.386
Base-Backbone interact. energy: -0.157
local terms energy: -165.189833
where:
bonds (distance) C4'-P energy: -28.919
bonds (distance) P-C4' energy: -27.802
flat angles C4'-P-C4' energy: -34.747
flat angles P-C4'-P energy: -23.178
tors. eta vs tors. theta energy: -50.543
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.972 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 501
Temperature: 0.950000
Total energy: -542.905570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.905570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.017751 (E_RNA)
where:
Base-Base interactions energy: -377.322
where: short stacking energy: -149.646
Base-Backbone interact. energy: -0.001
local terms energy: -166.479519
where:
bonds (distance) C4'-P energy: -29.055
bonds (distance) P-C4' energy: -30.243
flat angles C4'-P-C4' energy: -34.222
flat angles P-C4'-P energy: -22.948
tors. eta vs tors. theta energy: -50.013
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 501
Temperature: 1.000000
Total energy: -530.701051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.701051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.028786 (E_RNA)
where:
Base-Base interactions energy: -382.770
where: short stacking energy: -151.142
Base-Backbone interact. energy: -0.178
local terms energy: -148.080103
where:
bonds (distance) C4'-P energy: -22.734
bonds (distance) P-C4' energy: -24.441
flat angles C4'-P-C4' energy: -29.288
flat angles P-C4'-P energy: -26.281
tors. eta vs tors. theta energy: -45.336
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 501
Temperature: 1.050000
Total energy: -505.082765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.082765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.893507 (E_RNA)
where:
Base-Base interactions energy: -358.809
where: short stacking energy: -134.903
Base-Backbone interact. energy: -0.012
local terms energy: -147.072158
where:
bonds (distance) C4'-P energy: -22.601
bonds (distance) P-C4' energy: -29.737
flat angles C4'-P-C4' energy: -26.863
flat angles P-C4'-P energy: -21.632
tors. eta vs tors. theta energy: -46.239
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: 5, replica: 5
=====================================
Write number: 501
Temperature: 1.100000
Total energy: -515.171081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.171081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.256545 (E_RNA)
where:
Base-Base interactions energy: -374.147
where: short stacking energy: -142.564
Base-Backbone interact. energy: -0.004
local terms energy: -141.105611
where:
bonds (distance) C4'-P energy: -25.240
bonds (distance) P-C4' energy: -25.463
flat angles C4'-P-C4' energy: -23.999
flat angles P-C4'-P energy: -19.787
tors. eta vs tors. theta energy: -46.616
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 501
Temperature: 1.150000
Total energy: -509.804207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.804207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.449557 (E_RNA)
where:
Base-Base interactions energy: -378.244
where: short stacking energy: -140.312
Base-Backbone interact. energy: -0.016
local terms energy: -132.653247
where:
bonds (distance) C4'-P energy: -22.694
bonds (distance) P-C4' energy: -20.266
flat angles C4'-P-C4' energy: -23.607
flat angles P-C4'-P energy: -19.441
tors. eta vs tors. theta energy: -46.645
Dist. restrs. and SS energy: 0.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 501
Temperature: 1.200000
Total energy: -494.411330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.411330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.142111 (E_RNA)
where:
Base-Base interactions energy: -347.439
where: short stacking energy: -133.426
Base-Backbone interact. energy: -0.032
local terms energy: -147.974199
where:
bonds (distance) C4'-P energy: -25.779
bonds (distance) P-C4' energy: -26.490
flat angles C4'-P-C4' energy: -31.126
flat angles P-C4'-P energy: -20.383
tors. eta vs tors. theta energy: -44.195
Dist. restrs. and SS energy: 0.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 501
Temperature: 1.250000
Total energy: -506.112933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.112933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.882575 (E_RNA)
where:
Base-Base interactions energy: -368.433
where: short stacking energy: -142.209
Base-Backbone interact. energy: -0.002
local terms energy: -142.700135
where:
bonds (distance) C4'-P energy: -26.285
bonds (distance) P-C4' energy: -19.687
flat angles C4'-P-C4' energy: -30.154
flat angles P-C4'-P energy: -18.351
tors. eta vs tors. theta energy: -48.223
Dist. restrs. and SS energy: 0.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.253 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 501
Temperature: 1.300000
Total energy: -483.298112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.298112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.541473 (E_RNA)
where:
Base-Base interactions energy: -354.388
where: short stacking energy: -136.714
Base-Backbone interact. energy: -0.034
local terms energy: -129.119539
where:
bonds (distance) C4'-P energy: -21.483
bonds (distance) P-C4' energy: -19.133
flat angles C4'-P-C4' energy: -25.909
flat angles P-C4'-P energy: -18.905
tors. eta vs tors. theta energy: -43.690
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 501
Temperature: 1.350000
Total energy: -408.782933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.782933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.215494 (E_RNA)
where:
Base-Base interactions energy: -288.077
where: short stacking energy: -107.345
Base-Backbone interact. energy: -1.208
local terms energy: -121.930992
where:
bonds (distance) C4'-P energy: -25.377
bonds (distance) P-C4' energy: -22.293
flat angles C4'-P-C4' energy: -24.166
flat angles P-C4'-P energy: -14.416
tors. eta vs tors. theta energy: -35.679
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)
replica 10 ended at temp. level: 1, temp: 0.900000
for this replica:
moves confirmed at first: 17880592
moves confirmed later: 19231359
all moves confirmed: 37111951
percent of confirmed moves: 4.638994
current total energy: -511.422318
recalc. total energy: -511.422318
replica 1 ended at temp. level: 2, temp: 0.950000
for this replica:
moves confirmed at first: 17467053
moves confirmed later: 18595549
all moves confirmed: 36062602
percent of confirmed moves: 4.507825
current total energy: -518.023470
recalc. total energy: -518.023470
replica 2 ended at temp. level: 3, temp: 1.000000
for this replica:
moves confirmed at first: 19633420
moves confirmed later: 21138833
all moves confirmed: 40772253
percent of confirmed moves: 5.096532
current total energy: -482.749698
recalc. total energy: -482.749698
replica 9 ended at temp. level: 4, temp: 1.050000
for this replica:
moves confirmed at first: 17803023
moves confirmed later: 19088287
all moves confirmed: 36891310
percent of confirmed moves: 4.611414
current total energy: -455.075745
recalc. total energy: -455.075745
replica 8 ended at temp. level: 5, temp: 1.100000
for this replica:
moves confirmed at first: 17720965
moves confirmed later: 18996379
all moves confirmed: 36717344
percent of confirmed moves: 4.589668
current total energy: -466.701395
recalc. total energy: -466.701395
replica 5 ended at temp. level: 6, temp: 1.150000
for this replica:
moves confirmed at first: 17788802
moves confirmed later: 19125799
all moves confirmed: 36914601
percent of confirmed moves: 4.614325
current total energy: -455.646808
recalc. total energy: -455.646808
replica 4 ended at temp. level: 7, temp: 1.200000
for this replica:
moves confirmed at first: 18740803
moves confirmed later: 20084832
all moves confirmed: 38825635
percent of confirmed moves: 4.853204
current total energy: -433.305584
recalc. total energy: -433.305584
replica 3 ended at temp. level: 8, temp: 1.250000
for this replica:
moves confirmed at first: 17580649
moves confirmed later: 18833228
all moves confirmed: 36413877
percent of confirmed moves: 4.551735
current total energy: -434.762729
recalc. total energy: -434.762729
replica 6 ended at temp. level: 9, temp: 1.300000
for this replica:
moves confirmed at first: 17519222
moves confirmed later: 18736889
all moves confirmed: 36256111
percent of confirmed moves: 4.532014
current total energy: -401.920811
recalc. total energy: -401.920811
replica 7 ended at temp. level: 10, temp: 1.350000
for this replica:
moves confirmed at first: 21298433
moves confirmed later: 23080950
all moves confirmed: 44379383
percent of confirmed moves: 5.547423
current total energy: -326.073412
recalc. total energy: -326.073412
out arg RESULTS//1/CAV1_2-e1020c9f_01
Time of doing 8000000 iterations: 4325.674 seconds